<?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-KIMIK2075</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000182751</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.73506"
                        y3="2.2066"
                        z3="-1.20338"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.1573"
                        y3="-1.79065"
                        z3="0.87396"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.31316"
                        y3="0.19712"
                        z3="-0.17292"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.74683"
                        y3="-0.07233"
                        z3="-0.06425"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.56766"
                        y3="1.6388"
                        z3="-1.0213"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.50853"
                        y3="0.72208"
                        z3="-0.31385"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.03361"
                        y3="-0.41827"
                        z3="0.34998"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.0866"
                        y3="1.40347"
                        z3="-0.81761"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.5901"
                        y3="-0.76478"
                        z3="0.39324"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.33614"
                        y3="-1.03407"
                        z3="-0.91397"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.51526"
                        y3="0.63157"
                        z3="0.88873"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.88609"
                        y3="0.99709"
                        z3="-0.32351"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.93493"
                        y3="-1.27935"
                        z3="1.00243"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.7121"
                        y3="-1.28084"
                        z3="-0.79736"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.88879"
                        y3="0.36065"
                        z3="0.97732"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.52167"
                        y3="-1.79659"
                        z3="-1.90579"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.89803"
                        y3="1.66096"
                        z3="1.77633"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.47907"
                        y3="-0.58765"
                        z3="0.14043"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.77301"
                        y3="0.13891"
                        z3="0.32732"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.29988"
                        y3="-1.00088"
                        z3="0.99171"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.77885"
                        y3="2.70195"
                        z3="-0.74547"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.76417"
                        y3="1.6045"
                        z3="-2.12258"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.26332"
                        y3="1.87957"
                        z3="-0.83764"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.54616"
                        y3="-2.16649"
                        z3="1.5142"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.18375"
                        y3="-2.01975"
                        z3="-1.44165"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.49792"
                        y3="0.89513"
                        z3="1.70318"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.82407"
                        y3="-2.47489"
                        z3="-1.38473"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.13619"
                        y3="-2.41606"
                        z3="-2.57126"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.92509"
                        y3="-1.13055"
                        z3="-2.54324"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.58672"
                        y3="2.01777"
                        z3="2.55271"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.0057"
                        y3="1.2765"
                        z3="2.28899"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.59266"
                        y3="2.54081"
                        z3="1.18474"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.54709"
                        y3="-0.78871"
                        z3="0.22005"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.84226"
                        y3="0.35633"
                        z3="0.31925"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.99782"
                        y3="-1.66675"
                        z3="1.49759"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
               </bondArray>
               <formula concise="C 17 H 15 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">250.18739999999985</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/C17H15NO2/c1-11-6-5-7-12(2)16(11)18-15(19)10-13-8-3-4-9-14(13)17(18)20/h3-9H,10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,19,20,18,14,15,12,13,5,10,11,6,7,8,4,9,3,1,2/E:(1,2)(6,7)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:35O1O1NC3CC3C3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;s5;s6;s1s3s5;s2s3s7;s4;s4;s6;s7;s10;s11;s10;s11;s14s15;s12;s13s19;s5;s5;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;/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-780.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=000182751.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">000182751</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="37">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 2 3 3 3 4 4 5 5 5 5 6 6 7 7 10 10 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">8 9 4 8 9 10 11 6 8 21 22 7 12 9 13 14 16 15 17 19 23 20 24 18 25 18 26 27 28 29 30 31 32 33 20 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.212 1.2128 1.4628 1.425 1.4358 1.4122 1.4121 1.492 1.5134 1.1185 1.1192 1.4024 1.4048 1.4851 1.407 1.4028 1.4928 1.4028 1.4928 1.3952 1.0888 1.3931 1.0955 1.3958 1.0879 1.3957 1.0879 1.1037 1.0974 1.0981 1.0974 1.0986 1.1033 1.0897 1.4016 1.0912 1.0892</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="63">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">4 4 8 3 3 10 6 6 6 8 8 21 5 5 7 6 6 9 1 1 3 2 2 3 4 4 14 4 4 15 6 6 19 7 7 20 10 10 18 11 11 18 10 10 10 27 27 28 11 11 11 30 30 31 14 14 15 12 12 20 13 13 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">8 9 9 10 11 11 8 21 22 21 22 22 7 12 12 9 13 13 3 5 5 3 7 7 14 16 16 15 17 17 19 23 23 20 24 24 18 25 25 18 26 26 27 28 29 28 29 29 30 31 32 31 32 32 15 33 33 20 34 34 19 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="63">117.6763 117.636 124.6825 119.3231 119.4479 121.2289 117.2431 110.3667 109.6955 107.4213 107.4273 103.8063 120.6981 119.6593 119.6398 122.1865 120.0153 117.7982 120.9826 121.1688 117.8432 119.8992 123.7636 116.337 118.6272 121.3295 120.0361 118.6303 121.3318 120.0312 119.983 120.1116 119.9054 120.1172 119.0068 120.876 120.4963 119.703 119.8006 120.4937 119.7007 119.8056 110.1872 112.6883 111.8558 107.0559 107.6634 107.1327 112.6666 111.8383 110.2132 107.0603 107.0814 107.7271 120.5235 119.7374 119.7391 120.4462 119.7959 119.7579 119.7984 120.1354 120.0662</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="88">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">8 8 9 9 4 4 9 9 4 4 8 8 3 3 11 11 3 3 10 10 8 8 21 21 22 22 6 6 21 21 22 22 5 5 12 12 5 5 7 7 6 6 13 13 6 6 9 9 4 4 16 16 4 4 4 14 14 14 4 4 17 17 4 4 4 15 15 15 6 6 23 23 7 7 24 24 10 10 25 25 11 11 26 26 12 12 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">4 4 4 4 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 16 16 16 16 16 16 15 15 15 15 17 17 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="88">10 11 10 11 1 5 1 5 2 7 2 7 14 16 14 16 15 17 15 17 7 12 7 12 7 12 1 3 1 3 1 3 9 13 9 13 19 23 19 23 2 3 2 3 20 24 20 24 18 25 18 25 27 28 29 27 28 29 18 26 18 26 30 31 32 30 31 32 20 34 20 34 19 35 19 35 15 33 15 33 14 33 14 33 13 35 13 35</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="88">104.5443 -75.5555 -76.2466 103.6537 3.4915 -175.6778 -175.6565 5.1742 3.8887 -175.9306 -176.963 3.2177 -179.9964 0.9802 0.1052 -178.9183 179.9355 0.8804 -0.1662 -179.2213 8.9044 -171.7065 132.2953 -48.3156 -113.9226 65.4665 169.774 -11.0584 44.8958 -135.9366 -66.2441 112.9235 -0.4687 179.4336 -179.8579 0.0444 -179.5173 0.5241 -0.1217 179.9197 174.4599 -5.7285 -5.4445 174.3671 0.0602 -179.8819 179.9667 0.0246 0.0088 -179.861 179.0453 -0.8246 67.3527 -173.1472 -52.3695 -111.6571 7.8429 128.6207 0.1143 -179.8052 179.1821 -0.7375 -172.0288 -51.3733 68.4352 8.9292 129.5847 -110.6068 0.0953 -179.9018 -179.946 0.0569 -0.0872 179.937 179.8538 -0.1221 -0.0594 179.9634 179.8103 -0.1669 -0.0036 179.9736 179.9158 -0.107 0.0096 179.9854 -179.9934 -0.0175</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">198</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">210</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 11325 NPrTT= 58435 LenC2= 10267 LenP2D= 33653.</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= 230 RedAO= T EigKep= 5.39D-04 NBF= 230</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230</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 15 out of a maximum of 198</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="99">0.00025 0.00078 0.00441 0.00924 0.01094 0.01220 0.01418 0.01520 0.01525 0.01624 0.01745 0.01777 0.01950 0.02052 0.02061 0.02071 0.02091 0.02093 0.02102 0.02111 0.02121 0.02135 0.02140 0.02147 0.03149 0.03865 0.04767 0.06524 0.07223 0.07237 0.07276 0.07294 0.10854 0.12079 0.15871 0.15947 0.15992 0.15999 0.16000 0.16000 0.16000 0.16002 0.16003 0.16009 0.16036 0.16062 0.16446 0.21972 0.22028 0.22628 0.22715 0.23456 0.23753 0.24509 0.24933 0.24949 0.24992 0.25006 0.25044 0.25186 0.25417 0.26475 0.30679 0.31506 0.31622 0.32147 0.33140 0.33228 0.33305 0.33382 0.33804 0.33884 0.33958 0.33975 0.34189 0.34370 0.34693 0.34872 0.34913 0.34993 0.35055 0.35333 0.35854 0.37417 0.40369 0.41253 0.41281 0.41345 0.41491 0.44049 0.44825 0.45209 0.45332 0.45772 0.46109 0.46178 0.48287 0.78483 0.98665</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.64924420D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00500786 0.00000887 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000709 0.00000442 0.00000442</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="188">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="188">2.38004 2.38512 2.77272 2.68012 2.70551 2.67789 2.67805 2.85728 2.88117 2.09338 2.09319 2.67810 2.67535 2.81882 2.68326 2.67527 2.86518 2.67527 2.86518 2.66539 2.07240 2.65745 2.06856 2.66735 2.07119 2.66728 2.07114 2.08969 2.08402 2.08992 2.08407 2.08963 2.08998 2.07072 2.67922 2.07026 2.06901 2.05225 2.04759 2.18334 2.07038 2.06971 2.14309 2.04936 1.93004 1.93071 1.85428 1.85414 1.83092 2.10180 2.10383 2.07755 2.12330 2.10084 2.05904 2.11214 2.10882 2.06222 2.09417 2.14267 2.04634 2.05540 2.11487 2.11291 2.05541 2.11493 2.11285 2.10491 2.08543 2.09285 2.09750 2.06085 2.12484 2.10757 2.07954 2.09607 2.10754 2.07960 2.09604 1.94111 1.93398 1.94423 1.88219 1.87796 1.88170 1.93404 1.94518 1.93987 1.88227 1.88108 1.87874 2.09736 2.09288 2.09294 2.09704 2.09160 2.09454 2.08853 2.09801 2.09665 1.61908 -1.52105 -1.52257 1.62048 -0.00109 3.13926 3.14057 -0.00227 0.00100 -3.14157 -3.14065 -0.00004 -3.14085 0.00237 -0.00079 -3.14074 3.14092 0.00177 0.00085 -3.13830 -0.00294 3.13917 2.12813 -1.01294 -2.13438 1.00774 -3.13918 0.00366 0.97439 -2.16596 -0.96880 2.17404 0.00069 -3.14147 -3.14142 -0.00039 3.14147 -0.00022 0.00039 -3.14130 3.14147 0.00089 0.00043 -3.14015 0.00024 -3.14156 3.14128 -0.00051 0.00043 -3.14080 3.14039 -0.00084 1.06399 -3.12579 -1.03094 -2.07591 0.01749 2.11235 -0.00056 3.14125 3.13859 -0.00278 -3.11947 -1.02323 1.07250 0.02465 2.12089 -2.06657 -0.00023 3.14149 3.14146 0.00000 -0.00007 3.14143 -3.14146 0.00004 -0.00017 -3.14151 3.14106 -0.00028 0.00024 3.14158 -3.14157 -0.00023 0.00007 -3.14143 3.14153 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="188">0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="188">-0.00010 0.00003 0.00011 0.00010 -0.00008 0.00001 0.00001 0.00001 0.00006 -0.00002 0.00005 0.00006 -0.00008 -0.00003 -0.00008 0.00003 -0.00009 0.00001 -0.00003 0.00006 -0.00001 0.00004 0.00000 -0.00002 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00000 -0.00008 0.00000 0.00000 0.00008 -0.00002 -0.00007 -0.00010 0.00006 0.00004 0.00001 -0.00003 0.00005 0.00008 -0.00016 0.00005 -0.00011 0.00009 0.00002 0.00003 0.00000 -0.00003 -0.00001 0.00004 -0.00003 0.00010 -0.00016 0.00006 -0.00006 0.00011 -0.00006 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00008 -0.00007 0.00003 -0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00020 0.00001 0.00027 -0.00007 -0.00006 0.00005 0.00002 0.00009 -0.00023 0.00003 -0.00001 0.00011 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00005 0.00001 -0.00005 0.00004 0.00564 0.00560 0.00479 0.00475 0.00071 0.00103 0.00163 0.00195 0.00006 0.00017 -0.00086 -0.00075 -0.00012 -0.00003 -0.00007 0.00002 0.00012 0.00022 0.00007 0.00018 0.00101 0.00109 0.00110 0.00118 0.00117 0.00126 -0.00168 -0.00200 -0.00172 -0.00204 -0.00174 -0.00206 0.00018 0.00010 0.00010 0.00002 -0.00011 -0.00005 -0.00002 0.00003 -0.00027 -0.00038 -0.00019 -0.00030 -0.00001 0.00000 -0.00008 -0.00008 0.00003 0.00004 -0.00006 -0.00004 0.00388 0.00367 0.00391 0.00397 0.00376 0.00400 -0.00003 0.00006 -0.00013 -0.00005 0.00124 0.00135 0.00139 0.00135 0.00146 0.00150 0.00002 -0.00001 -0.00004 -0.00007 0.00000 0.00002 0.00000 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00011 -0.00010 -0.00001 -0.00003 0.00002 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="188">0.00004 0.00001 -0.00005 0.00002 0.00002 0.00003 0.00000 -0.00003 -0.00005 -0.00001 -0.00001 -0.00004 0.00003 0.00005 0.00004 -0.00001 0.00006 -0.00002 0.00004 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00002 -0.00001 -0.00004 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00003 0.00001 -0.00004 0.00003 0.00001 -0.00004 -0.00002 0.00002 -0.00001 0.00000 0.00004 -0.00004 0.00004 -0.00006 0.00001 -0.00003 -0.00003 0.00006 0.00004 -0.00008 0.00004 -0.00010 0.00010 0.00000 0.00003 0.00000 -0.00004 0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00004 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00015 0.00000 0.00008 0.00004 -0.00001 0.00004 -0.00002 0.00008 -0.00012 0.00003 0.00004 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00119 0.00108 0.00116 0.00105 0.00022 0.00025 0.00026 0.00029 -0.00003 -0.00008 -0.00007 -0.00012 -0.00006 0.00021 0.00006 0.00032 0.00006 0.00011 -0.00005 0.00000 -0.00009 -0.00006 -0.00009 -0.00005 -0.00013 -0.00009 -0.00014 -0.00017 -0.00016 -0.00019 -0.00013 -0.00016 0.00027 0.00012 0.00023 0.00008 -0.00009 -0.00010 -0.00005 -0.00006 -0.00022 -0.00017 -0.00008 -0.00003 -0.00002 0.00001 -0.00016 -0.00013 -0.00009 -0.00005 -0.00035 -0.00031 0.00242 0.00237 0.00248 0.00270 0.00265 0.00275 0.00007 -0.00001 0.00003 -0.00006 0.00070 0.00078 0.00074 0.00075 0.00083 0.00079 -0.00005 0.00002 -0.00003 0.00004 -0.00008 -0.00005 -0.00011 -0.00008 0.00012 0.00002 0.00007 -0.00002 -0.00011 -0.00001 -0.00002 0.00007 0.00011 0.00008 0.00004 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="188">-0.00006 0.00004 0.00005 0.00012 -0.00006 0.00004 0.00002 -0.00002 0.00001 -0.00003 0.00003 0.00002 -0.00005 0.00001 -0.00004 0.00002 -0.00003 -0.00001 0.00001 0.00003 0.00000 0.00004 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00003 0.00000 -0.00004 -0.00001 0.00000 -0.00003 0.00000 -0.00006 0.00000 0.00000 0.00011 -0.00002 -0.00009 -0.00007 0.00007 -0.00001 0.00003 -0.00001 0.00003 0.00007 -0.00013 0.00001 -0.00005 0.00002 0.00003 0.00002 -0.00003 0.00002 0.00002 -0.00005 0.00003 0.00000 -0.00007 0.00007 -0.00003 0.00012 -0.00009 0.00000 0.00003 -0.00003 0.00000 0.00002 -0.00002 0.00001 0.00004 -0.00005 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00035 0.00001 0.00035 -0.00003 -0.00007 0.00009 0.00001 0.00017 -0.00035 0.00006 0.00003 0.00010 -0.00001 0.00000 0.00001 -0.00002 -0.00004 0.00006 0.00001 -0.00004 0.00003 0.00683 0.00668 0.00595 0.00580 0.00093 0.00128 0.00189 0.00223 0.00003 0.00009 -0.00093 -0.00087 -0.00017 0.00018 -0.00002 0.00034 0.00018 0.00034 0.00002 0.00018 0.00091 0.00104 0.00102 0.00114 0.00104 0.00116 -0.00183 -0.00218 -0.00189 -0.00223 -0.00187 -0.00222 0.00045 0.00022 0.00032 0.00010 -0.00020 -0.00015 -0.00007 -0.00003 -0.00049 -0.00055 -0.00027 -0.00033 -0.00003 0.00000 -0.00024 -0.00021 -0.00006 0.00000 -0.00042 -0.00035 0.00631 0.00605 0.00639 0.00667 0.00641 0.00676 0.00005 0.00005 -0.00011 -0.00011 0.00193 0.00212 0.00212 0.00209 0.00228 0.00228 -0.00003 0.00001 -0.00007 -0.00003 -0.00008 -0.00003 -0.00011 -0.00006 0.00014 0.00004 0.00007 -0.00003 -0.00013 -0.00003 -0.00013 -0.00003 0.00010 0.00005 0.00006 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="188">2.37998 2.38515 2.77278 2.68024 2.70544 2.67793 2.67807 2.85726 2.88118 2.09335 2.09322 2.67813 2.67530 2.81883 2.68322 2.67530 2.86515 2.67526 2.86519 2.66542 2.07240 2.65749 2.06855 2.66732 2.07119 2.66727 2.07114 2.08971 2.08402 2.08989 2.08407 2.08962 2.08995 2.07072 2.67916 2.07025 2.06901 2.05236 2.04757 2.18325 2.07032 2.06978 2.14309 2.04939 1.93003 1.93074 1.85435 1.85401 1.83093 2.10176 2.10385 2.07758 2.12331 2.10081 2.05906 2.11216 2.10877 2.06225 2.09417 2.14260 2.04641 2.05537 2.11499 2.11282 2.05541 2.11496 2.11282 2.10491 2.08544 2.09283 2.09751 2.06088 2.12479 2.10759 2.07952 2.09608 2.10756 2.07958 2.09605 1.94076 1.93399 1.94457 1.88216 1.87789 1.88179 1.93404 1.94535 1.93952 1.88233 1.88111 1.87884 2.09735 2.09288 2.09296 2.09702 2.09156 2.09460 2.08854 2.09797 2.09668 1.62591 -1.51437 -1.51662 1.62629 -0.00016 3.14054 -3.14073 -0.00003 0.00103 -3.14148 -3.14158 -0.00091 -3.14103 0.00256 -0.00080 -3.14041 3.14110 0.00210 0.00087 -3.13812 -0.00203 3.14021 2.12915 -1.01180 -2.13334 1.00890 -3.14101 0.00148 0.97250 -2.16819 -0.97067 2.17182 0.00113 -3.14125 -3.14110 -0.00029 3.14127 -0.00038 0.00032 -3.14133 3.14099 0.00034 0.00016 -3.14048 0.00021 -3.14155 3.14104 -0.00072 0.00037 -3.14080 3.13997 -0.00120 1.07029 -3.11975 -1.02454 -2.06924 0.02390 2.11911 -0.00051 3.14130 3.13849 -0.00289 -3.11754 -1.02110 1.07462 0.02674 2.12317 -2.06429 -0.00026 3.14151 3.14139 -0.00003 -0.00015 3.14140 -3.14156 -0.00002 -0.00003 -3.14147 3.14113 -0.00031 0.00011 3.14155 3.14148 -0.00026 0.00017 -3.14137 3.14159 0.00004</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000016 0.000005 0.017976 0.005008</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 NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.845430e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed on the basis of negligible forces.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="37">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 2 3 3 3 4 4 5 5 5 5 6 6 7 7 10 10 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">8 9 4 8 9 10 11 6 8 21 22 7 12 9 13 14 16 15 17 19 23 20 24 18 25 18 26 27 28 29 30 31 32 33 20 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.2595 1.2621 1.4673 1.4183 1.4317 1.4171 1.4172 1.512 1.5246 1.1078 1.1077 1.4172 1.4157 1.4917 1.4199 1.4157 1.5162 1.4157 1.5162 1.4105 1.0967 1.4063 1.0946 1.4115 1.096 1.4115 1.096 1.1058 1.1028 1.1059 1.1028 1.1058 1.106 1.0958 1.4178 1.0955 1.0949</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="63">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">4 4 8 3 3 10 6 6 6 8 8 21 5 5 7 6 6 9 1 1 3 2 2 3 4 4 14 4 4 15 6 6 19 7 7 20 10 10 18 11 11 18 10 10 10 27 27 28 11 11 11 30 30 31 14 14 15 12 12 20 13 13 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">8 9 9 10 11 11 8 21 22 21 22 22 7 12 12 9 13 13 3 5 5 3 7 7 14 16 16 15 17 17 19 23 23 20 24 24 18 25 25 18 26 26 27 28 29 28 29 29 30 31 32 31 32 32 15 33 33 20 34 34 19 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="63">117.5853 117.3184 125.0964 118.6242 118.5855 122.7902 117.4197 110.5833 110.6214 106.2427 106.2342 104.9038 120.4243 120.5405 119.0351 121.656 120.3695 117.9745 121.0169 120.8265 118.1566 119.9873 122.7659 117.2467 117.7658 121.1733 121.0608 117.7662 121.1764 121.0573 120.6025 119.4862 119.9113 120.1776 118.0778 121.7446 120.7548 119.149 120.0962 120.7533 119.1522 120.0944 111.2171 110.8089 111.3961 107.8417 107.5991 107.8136 110.8122 111.4505 111.1464 107.8461 107.7777 107.644 120.1697 119.9134 119.9168 120.1516 119.84 120.0085 119.6637 120.2069 120.1293</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="87">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">8 8 9 9 4 4 9 9 4 4 8 8 3 3 11 11 3 3 10 10 8 8 21 21 22 22 6 6 21 21 22 22 5 5 12 12 5 5 7 7 6 6 13 13 6 6 9 9 4 4 16 16 4 4 4 14 14 14 4 4 17 17 4 4 4 15 15 15 6 6 23 23 7 7 24 24 10 10 25 25 11 11 26 26 12 12 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">4 4 4 4 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 16 16 16 16 16 16 15 15 15 15 17 17 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="87">10 11 10 11 1 5 1 5 2 7 2 7 14 16 14 16 15 17 15 17 7 12 7 12 7 12 1 3 1 3 1 3 9 13 9 13 19 23 19 23 2 3 2 3 20 24 20 24 18 25 18 25 27 28 29 27 28 29 18 26 18 26 30 31 32 30 31 32 20 34 20 34 19 35 19 35 15 33 15 33 14 33 14 33 13 35 13</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="87">92.7665 -87.1498 -87.2369 92.8468 -0.0622 179.8664 -180.0585 -0.1299 0.0574 -179.9987 -179.9463 -0.0024 -179.9577 0.136 -0.0452 -179.9514 179.9613 0.1014 0.0487 -179.8112 -0.1686 179.8615 121.9329 -58.0371 -122.2907 57.7393 -179.8616 0.2097 55.8284 -124.1003 -55.508 124.5633 0.0395 -179.993 -179.9901 -0.0226 179.9929 -0.0129 0.0225 -179.9833 179.993 0.0508 0.0247 -179.9175 0.0135 -179.9979 179.9822 -0.0291 0.0247 -179.9546 179.9311 -0.0483 60.9621 -179.0948 -59.0683 -118.9411 1.0021 121.0286 -0.0319 179.9805 179.8282 -0.1594 -178.7326 -58.6266 61.4495 1.4121 121.5181 -118.4058 -0.0133 179.9944 179.9925 0.0002 -0.0039 179.9904 -179.9922 0.0022 -0.0098 -179.9953 179.9693 -0.0162 0.0135 179.999 180.001 -0.0135 0.0038 -179.9905 179.9962</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.735056"
                                 y3="2.206597"
                                 z3="-1.203377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.157303"
                                 y3="-1.790653"
                                 z3="0.873958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.313155"
                                 y3="0.197124"
                                 z3="-0.172916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.746833"
                                 y3="-0.072326"
                                 z3="-0.064249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.567661"
                                 y3="1.638796"
                                 z3="-1.0213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.508529"
                                 y3="0.722075"
                                 z3="-0.31385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.033607"
                                 y3="-0.418271"
                                 z3="0.349982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.0866"
                                 y3="1.403465"
                                 z3="-0.817609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.590101"
                                 y3="-0.764777"
                                 z3="0.393244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.336139"
                                 y3="-1.034074"
                                 z3="-0.913971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.515255"
                                 y3="0.631571"
                                 z3="0.888731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.886089"
                                 y3="0.997089"
                                 z3="-0.323508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.934928"
                                 y3="-1.279346"
                                 z3="1.002432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.712096"
                                 y3="-1.280841"
                                 z3="-0.797356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.888793"
                                 y3="0.360651"
                                 z3="0.977318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.521667"
                                 y3="-1.796591"
                                 z3="-1.905785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.898027"
                                 y3="1.660959"
                                 z3="1.776334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.479071"
                                 y3="-0.58765"
                                 z3="0.140431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.773012"
                                 y3="0.138913"
                                 z3="0.327324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.299881"
                                 y3="-1.000884"
                                 z3="0.991711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.778849"
                                 y3="2.701952"
                                 z3="-0.745466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.764168"
                                 y3="1.604503"
                                 z3="-2.122581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.263318"
                                 y3="1.879574"
                                 z3="-0.837644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.546157"
                                 y3="-2.166485"
                                 z3="1.5142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.183752"
                                 y3="-2.019747"
                                 z3="-1.441647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.497916"
                                 y3="0.895133"
                                 z3="1.703175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.824073"
                                 y3="-2.474891"
                                 z3="-1.384725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.136188"
                                 y3="-2.416059"
                                 z3="-2.571261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.925093"
                                 y3="-1.13055"
                                 z3="-2.543237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.586719"
                                 y3="2.01777"
                                 z3="2.55271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.005702"
                                 y3="1.276497"
                                 z3="2.288991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.592661"
                                 y3="2.540806"
                                 z3="1.184742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.547088"
                                 y3="-0.788709"
                                 z3="0.220054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.842263"
                                 y3="0.356327"
                                 z3="0.319253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.997816"
                                 y3="-1.666749"
                                 z3="1.497594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 15 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">250.18739999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H15NO2/c1-11-6-5-7-12(2)16(11)18-15(19)10-13-8-3-4-9-14(13)17(18)20/h3-9H,10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,19,20,18,14,15,12,13,5,10,11,6,7,8,4,9,3,1,2/E:(1,2)(6,7)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:35O1O1NC3CC3C3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;s5;s6;s1s3s5;s2s3s7;s4;s4;s6;s7;s10;s11;s10;s11;s14s15;s12;s13s19;s5;s5;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 4.592345 0.000000 2.297353 2.295329 0.000000 2.741313 2.731046 1.462821 0.000000 2.378667 4.164401 2.517070 3.850942 0.000000 3.676399 3.640461 2.873558 4.336067 1.492011 0.000000 4.119266 2.382960 2.481819 3.818768 2.515759 1.402360 0.000000 1.212005 3.615078 1.425023 2.471232 1.513411 2.565893 2.910812 0.000000 3.624128 1.212774 1.435849 2.479929 2.955287 2.528058 1.485142 2.533960 0.000000 3.626179 3.160119 2.481426 1.412186 4.732379 5.187968 4.590367 3.438102 3.216242 0.000000 3.166501 3.606931 2.482959 1.412131 4.618758 5.166507 4.699422 3.205786 3.440717 2.460933 0.000000 4.857166 4.807211 4.277414 5.739397 2.504757 1.404777 2.426628 3.852972 3.805449 6.571940 6.525361 0.000000 5.521429 2.827214 3.756521 4.951120 3.805320 2.433126 1.406954 4.315437 2.476713 5.613992 5.776593 2.800889 0.000000 4.603243 4.245639 3.758604 2.420788 6.037405 6.552986 5.922290 4.651451 4.493634 1.402765 2.816494 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4.537743 1.118475 2.153750 3.316730 2.134240 3.837707 5.560522 5.039485 2.743186 4.499155 6.783495 6.369603 5.698828 4.578489 7.125157 4.084735 4.804621 0.000000 2.730123 4.805033 3.177606 4.401774 1.119201 2.145754 3.205898 2.134854 3.649835 5.023479 5.322411 2.847484 4.410552 6.330158 6.566012 4.734042 5.349430 6.993196 4.147666 4.787139 1.760981 0.000000 5.022395 5.767106 4.921037 6.366315 2.712613 2.166437 3.414990 4.203814 4.690437 7.214430 7.105416 1.088769 3.889637 8.578874 8.488706 6.936942 6.696480 9.136366 2.155653 3.412465 2.618662 2.823558 0.000000 6.105361 2.501556 4.075374 5.030583 4.676150 3.418620 2.162028 4.922530 2.654710 5.569128 5.817063 3.896253 1.095475 6.730036 6.934208 5.327317 5.871015 7.330334 3.417955 2.169601 5.421857 5.296983 4.985018 0.000000 5.460060 4.925370 4.637426 3.410022 6.829376 7.319572 6.665599 5.508513 5.266066 2.159553 3.904361 8.687570 7.562891 1.087912 3.406565 2.711442 5.396993 2.154318 9.381508 8.884331 7.637521 6.998329 9.323225 7.351887 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7667153 0.2283448 0.2125189</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="230">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="230">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="230">1.13243 0.85920 0.97228 0.84164 1.22206 1.14114 1.04984 0.30048 0.30616 0.34186 1.13243 0.85920 0.97174 0.84378 1.29858 1.07786 1.03583 0.38138 0.24474 0.33174 1.15926 0.83080 0.81661 0.82496 0.96494 1.01156 1.09464 0.15839 0.15305 0.36981 1.17431 0.81381 0.75217 0.39983 0.77764 0.90621 0.90517 -0.08964 0.07052 0.06449 1.17416 0.81409 0.72076 0.70223 0.87055 0.92589 0.92599 0.09032 0.19721 0.21771 1.17434 0.81381 0.75662 0.38124 0.92933 0.87149 0.80512 -0.10670 -0.10327 0.07766 1.17427 0.81373 0.74756 0.50001 0.89947 0.89642 0.84532 -0.00398 -0.05358 0.12284 1.17450 0.81394 0.79358 0.25577 0.92403 0.82041 0.75664 0.09177 0.11962 0.13757 1.17447 0.81369 0.79218 0.25042 0.91761 0.83468 0.76381 0.15327 0.09933 0.14753 1.17438 0.81384 0.76108 0.36191 0.92345 0.83397 0.83655 -0.12767 0.01589 -0.00241 1.17438 0.81383 0.76108 0.36205 0.92442 0.83332 0.83620 -0.14889 0.04878 -0.01603 1.17433 0.81402 0.75123 0.53331 0.91880 0.89685 0.82223 0.02407 0.20489 0.21506 1.17437 0.81396 0.75533 0.55488 0.92849 0.89358 0.79676 0.02634 0.18846 0.20331 1.17435 0.81403 0.75150 0.54534 0.91380 0.85805 0.86398 0.09144 0.22603 0.21475 1.17435 0.81403 0.75151 0.54555 0.91542 0.85441 0.86601 0.10428 0.20115 0.22516 1.17414 0.81424 0.72139 0.73572 0.92849 0.91806 0.90876 0.24695 0.21814 0.19093 1.17414 0.81425 0.72126 0.73679 0.93190 0.90928 0.91451 0.25364 0.20416 0.20001 1.17439 0.81409 0.75693 0.51620 0.93865 0.83725 0.84488 0.14431 0.10696 0.08783 1.17441 0.81409 0.75840 0.52049 0.94805 0.87226 0.79294 0.15549 0.04425 0.15374 1.17437 0.81412 0.75437 0.52818 0.93299 0.88248 0.81170 0.04487 0.10096 0.19551 0.49884 0.23582 0.49787 0.23391 0.51865 0.23710 0.51002 0.21298 0.52009 0.24103 0.52006 0.24093 0.50734 0.22274 0.51413 0.25484 0.51192 0.25728 0.51410 0.25497 0.51169 0.25277 0.50760 0.22372 0.51945 0.25365 0.51770 0.24472 0.51775 0.24055</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.4969 0.5660 -0.2333</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.5500</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-95.4189 -119.3482 -114.4833</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.8859 -2.5979 6.5108</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">14.3312 -9.5980 -4.7332 5.8859 -2.5979 6.5108</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">47.7960 -3.6905 -5.5896 22.4283 -7.2606 16.4808 2.2929 -3.6976 1.4233 -37.3521</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4676.0616 -1219.6184 -810.0593 -20.0149 -66.8262 -53.3994 22.0302 -98.0480 1.1906 -1045.9683 -1032.4856 -331.9224 -9.9235 -20.6806 -32.0874</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="-0.78417"
                                 y3="2.014683"
                                 z3="-1.572101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.108439"
                                 y3="-1.605977"
                                 z3="1.233039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.32634"
                                 y3="0.208127"
                                 z3="-0.170198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.762377"
                                 y3="-0.07336"
                                 z3="-0.063331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.558254"
                                 y3="1.614362"
                                 z3="-1.090839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.515397"
                                 y3="0.714695"
                                 z3="-0.342081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.026342"
                                 y3="-0.36384"
                                 z3="0.436392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.069302"
                                 y3="1.30821"
                                 z3="-0.97316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.566803"
                                 y3="-0.651471"
                                 z3="0.546132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.341935"
                                 y3="-0.998386"
                                 z3="-0.966966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.511271"
                                 y3="0.593036"
                                 z3="0.938382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.912024"
                                 y3="0.937089"
                                 z3="-0.407457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.926233"
                                 y3="-1.2079"
                                 z3="1.139197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.728972"
                                 y3="-1.255709"
                                 z3="-0.848206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.895472"
                                 y3="0.309142"
                                 z3="1.025448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.505444"
                                 y3="-1.691622"
                                 z3="-2.024573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.854162"
                                 y3="1.579614"
                                 z3="1.883737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.501295"
                                 y3="-0.607758"
                                 z3="0.139725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.806055"
                                 y3="0.098745"
                                 z3="0.290609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.311924"
                                 y3="-0.979087"
                                 z3="1.067925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.68409"
                                 y3="2.66786"
                                 z3="-0.77232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.789668"
                                 y3="1.614664"
                                 z3="-2.174065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.29853"
                                 y3="1.769738"
                                 z3="-1.007446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.507789"
                                 y3="-2.029675"
                                 z3="1.728957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.200548"
                                 y3="-1.967858"
                                 z3="-1.535034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.496335"
                                 y3="0.811552"
                                 z3="1.792108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.705949"
                                 y3="-2.302363"
                                 z3="-1.565629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.129156"
                                 y3="-2.359899"
                                 z3="-2.641499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.022256"
                                 y3="-0.960997"
                                 z3="-2.699717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.586723"
                                 y3="1.978315"
                                 z3="2.605302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.036201"
                                 y3="1.106186"
                                 z3="2.45781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.424064"
                                 y3="2.435727"
                                 z3="1.331232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.573896"
                                 y3="-0.817304"
                                 z3="0.219386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.884483"
                                 y3="0.282191"
                                 z3="0.231168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.006233"
                                 y3="-1.62953"
                                 z3="1.609776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 15 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">250.18739999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H15NO2/c1-11-6-5-7-12(2)16(11)18-15(19)10-13-8-3-4-9-14(13)17(18)20/h3-9H,10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,19,20,18,14,15,12,13,5,10,11,6,7,8,4,9,3,1,2/E:(1,2)(6,7)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:35O1O1NC3CC3C3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;s5;s6;s1s3s5;s2s3s7;s4;s4;s6;s7;s10;s11;s10;s11;s14s15;s12;s13s19;s5;s5;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 4.666341 0.000000 2.332077 2.334326 0.000000 2.755576 2.743983 1.467262 0.000000 2.424628 4.227642 2.525227 3.864036 0.000000 3.753673 3.695939 2.891647 4.358679 1.512006 0.000000 4.194090 2.419897 2.496039 3.832557 2.542602 1.417192 0.000000 1.259463 3.655316 1.418261 2.468112 1.524649 2.594976 2.934723 0.000000 3.663389 1.262149 1.431692 2.476033 2.965915 2.540148 1.491653 2.529053 0.000000 3.445490 3.348660 2.480551 1.417080 4.696091 5.188333 4.631836 3.336838 3.297055 0.000000 3.362511 3.432981 2.480126 1.417164 4.660674 5.188620 4.664498 3.290110 3.343231 2.488302 0.000000 4.956999 4.860625 4.307134 5.773929 2.542821 1.415733 2.441371 3.901828 3.824050 6.570473 6.571786 0.000000 5.612777 2.847321 3.781386 4.971551 3.848323 2.461573 1.419921 4.353725 2.495646 5.677448 5.731505 2.822216 0.000000 4.459971 4.379497 3.765689 2.425174 6.020875 6.567404 5.963997 4.584341 4.556640 1.415695 2.844740 7.961623 6.945776 0.000000 4.397309 4.443205 3.765431 2.425250 5.993780 6.567636 5.988970 4.551044 4.589598 2.844788 1.415693 7.962695 6.989278 2.446846 0.000000 3.802849 3.636481 2.904830 2.555632 4.603003 4.978785 4.504761 3.547434 3.461885 1.516188 3.874332 6.234913 5.466552 2.553025 4.360954 0.000000 3.643759 3.797789 2.904112 2.555743 4.527018 4.979497 4.574946 3.454741 3.553589 3.874340 1.516188 6.237893 5.583615 4.360903 2.552979 5.108569 0.000000 4.860510 4.841634 4.265204 2.797943 6.570406 7.156464 6.538926 5.079351 5.084554 2.457680 2.457632 8.571458 7.518463 1.411499 1.411465 3.851502 3.851427 0.000000 6.196057 5.085455 5.154201 6.580213 3.841055 2.454956 2.821709 5.049431 4.312699 7.340229 7.362554 1.410464 2.441548 8.716544 8.735034 6.957047 7.006392 9.335346 0.000000 6.473219 4.253180 4.945293 6.244775 4.355334 2.843330 2.449744 5.234271 3.795462 6.958088 7.003166 2.451204 1.406263 8.270676 8.307989 6.626690 6.725557 8.869739 1.417783 0.000000 2.675556 4.976929 3.233368 4.460392 1.107767 2.165878 3.281665 2.120501 3.742273 5.448681 4.983217 2.844711 4.496480 6.685910 6.318784 5.544939 4.556111 7.058363 4.180530 4.857183 0.000000 2.673391 4.980705 3.235942 4.463368 1.107669 2.166285 3.284050 2.120318 3.745696 5.035401 5.406397 2.843309 4.498484 6.360215 6.652976 4.670293 5.453850 7.061799 4.179859 4.857964 1.756491 0.000000 5.119831 5.828558 4.952680 6.404917 2.745944 2.176095 3.435064 4.254474 4.711862 7.194437 7.179433 1.096667 3.918878 8.580179 8.567827 6.833863 6.800787 9.187241 2.175947 3.444326 2.774383 2.771180 0.000000 6.171775 2.486430 4.080053 5.027304 4.704452 3.438142 2.162758 4.938536 2.658185 5.643703 5.717918 3.916354 1.094635 6.792494 6.853228 5.505389 5.663704 7.326306 3.446889 2.189886 5.385323 5.387995 5.013003 0.000000 5.247251 5.134253 4.648352 3.420483 6.796573 7.329607 6.725589 5.411095 5.365796 2.171870 3.940764 8.690453 7.649840 1.096027 3.440039 2.753096 5.456930 2.178334 9.419274 8.956296 7.529979 7.008959 9.299586 7.460512 0.000000 5.152242 5.230769 4.647970 3.420563 6.753810 7.329975 6.764971 5.360823 5.415557 3.940788 2.171884 8.692201 7.720039 3.440010 1.096003 5.456956 2.753070 2.178265 9.449712 9.017553 6.944050 7.475919 9.279293 7.558724 4.345399 0.000000 4.317759 2.996786 2.897221 2.888147 4.548931 4.580041 3.902739 3.740090 2.967302 2.176053 4.232327 5.758566 4.659042 3.278545 4.868952 1.105816 5.318484 4.492724 6.292307 5.819425 5.571781 4.684165 6.475985 4.610506 3.510705 5.944569 0.000000 4.699954 4.537320 3.994024 3.465506 5.638820 6.025970 5.543088 4.590381 4.510866 2.168653 4.656327 7.235808 6.416987 2.644721 4.867253 1.102818 6.006092 4.053671 7.920817 7.560025 6.581264 5.601145 7.812757 6.380532 2.380888 5.942939 1.785028 0.000000 3.191062 4.142589 2.872215 2.878578 3.984971 4.569615 4.414264 3.053163 3.627183 2.178389 4.227050 5.762318 5.512603 3.292608 4.872934 1.105940 5.306112 4.504545 6.635836 6.530615 4.920140 3.849319 6.215421 5.763371 3.531543 5.948753 1.784788 1.784809 0.000000 4.549859 4.689792 3.993281 3.465620 5.565497 6.026228 5.609833 4.506540 4.593547 4.656369 2.168713 7.238410 6.534073 4.867274 2.644788 6.006109 1.102844 4.053694 7.971434 7.661663 5.488501 6.490562 7.778313 6.541102 5.942988 2.381017 6.265635 6.823371 6.263413 0.000000 4.138728 3.188431 2.866503 2.876598 4.425195 4.539439 3.953009 3.610334 3.051802 4.226495 2.178949 5.720427 4.774371 4.874352 3.295811 5.304685 1.105783 4.507549 6.312183 5.906148 4.502505 5.449620 6.395910 4.787977 5.950264 3.535887 5.283497 6.261889 5.556396 1.785071 0.000000 3.002680 4.323607 2.901981 2.890464 3.928777 4.613164 4.532507 2.968444 3.756424 4.232887 2.175284 5.808855 5.677850 4.867160 3.274710 5.320062 1.105972 4.489080 6.734892 6.680707 3.760245 4.825902 6.217800 5.963008 5.942719 3.505596 5.599731 6.267198 5.286562 1.784448 1.785300 0.000000 5.845601 5.825670 5.360982 3.893720 7.648350 8.252207 7.616846 6.147004 6.151621 3.447578 3.447562 9.667135 8.558669 2.176165 2.176172 4.727799 4.727758 1.095778 10.420538 9.923489 8.112226 8.115735 10.279236 8.310372 2.507559 2.507541 5.393384 4.736085 5.409181 4.736168 5.413043 5.388832 0.000000 7.122096 6.158865 6.224220 7.660785 4.715786 3.444767 3.917235 6.026563 5.408202 8.411264 8.431220 2.174242 3.434550 9.795341 9.812193 7.974668 8.018786 10.424239 1.095533 2.182642 4.933731 4.932357 2.502441 4.357770 10.482845 10.510859 7.303574 8.913544 7.605173 8.959614 7.316610 7.698229 11.511016 0.000000 7.545422 4.912319 5.914527 7.143881 5.450203 3.938197 3.443625 6.298822 4.668670 7.812395 7.867874 3.442972 2.173848 9.082138 9.129087 7.457499 7.578831 9.674614 2.183393 1.094871 5.931152 5.931993 4.348070 2.533090 9.734943 9.812794 6.570002 8.337898 7.440520 8.465258 6.686876 7.612662 10.701964 2.515265 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7514439 0.2229340 0.2140830</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= 224 225 225 226 226 MxSgAt= 35 MxSgA2= 35.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 11325 NPrTT= 58435 LenC2= 10254 LenP2D= 33586.</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= 230 RedAO= T EigKep= 5.98D-04 NBF= 230</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230</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= 226 226 226 226 226 MxSgAt= 35 MxSgA2= 35.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-860.485215615444</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.282001573512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.203214041932</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.783417818410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.501416244898</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.869881700598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.086463882189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.910934952673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.041053252074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.915426119947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004491167275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.915757959800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000331839852</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.915803260165</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000045300365</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.915809646948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006386783</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.915772772839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000036874108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.915772458009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000314831</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.915773181169</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000723160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.915773251425</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000070256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.915773298847</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000047423</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.915773302053</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.915773302146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.915773302156</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.915773302135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000021</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">-860.915773302</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.575061473685e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.003281129912e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.785789664356e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=359206055.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      180080 IEndB=      180080 NGot=   402653184 MDV=    49610210</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    49610210 LenY=    49556869</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  26565 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.37576941e+00 2.22669796e-01 -9.17834989e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="35">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="35">8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.046837030 0.045876309 -0.023511335</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022223676 -0.059514610 0.030030493</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001163001 0.001400390 -0.001169315</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000354227 -0.000375768 0.000058874</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005001131 0.011862574 -0.007935667</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000847240 0.004293939 -0.002351029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003070027 -0.002410754 0.001593301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.036597319 -0.039611636 0.019929891</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016274528 0.053810742 -0.027546116</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002437881 0.000110733 -0.000819392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002501857 0.000992845 0.000380943</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000406449 0.002453301 -0.001597601</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003531187 -0.010309145 0.005764616</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001946554 -0.002700724 -0.002247722</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002423540 0.001806394 0.002596507</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008429752 -0.007077905 -0.005457620</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006112700 0.009303832 0.004901607</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011948591 -0.002126581 0.000938429</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012704864 0.003024418 -0.000573656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005227801 -0.007095304 0.005111389</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003512211 -0.006433012 -0.001359840</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003429481 -0.000520154 0.004916184</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000913570 0.004372244 -0.002550587</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001168495 0.000745267 -0.000667487</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001225208 -0.003703362 -0.003630722</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001943282 0.003049488 0.003860129</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001895557 -0.000705088 -0.000078299</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004139737 -0.001066649 -0.001060713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003848953 0.002815926 -0.002577381</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004058381 -0.000394396 0.001628428</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004704833 -0.000973147 0.001618242</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001537902 0.001564735 -0.000350711</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004378820 -0.000829280 0.000327541</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003104691 0.000676254 -0.000027441</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002480419 -0.002311878 0.001856062</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.059514610</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013289136</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">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">-860.926106805059</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.926162617807</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000055812749</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.926212574862</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000049957055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.926210808643</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001766219</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.926213213788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002405144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.926213156726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000057061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.926213256504</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000099777</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.926213259334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002830</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.926213259747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000413</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.926213259894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.926213259873</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000021</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">-860.926213260</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.566196787319e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.978812455983e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.774085527205e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=359206055.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      180080 IEndB=      180080 NGot=   402653184 MDV=    49610210</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    49610210 LenY=    49556869</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  26565 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <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="230">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="230">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="230">-18.756980 -18.755609 -14.062878 -10.025063 -10.024158 -9.946709 -9.940604 -9.938182 -9.935260 -9.931203 -9.927691 -9.925611 -9.925281 -9.916835 -9.916805 -9.903004 -9.899185 -9.899169 -9.890373 -9.890254 -0.980529 -0.962146 -0.870965 -0.808707 -0.777090 -0.737243 -0.710451 -0.710010 -0.683763 -0.668644 -0.634532 -0.612435 -0.602988 -0.584010 -0.559155 -0.544320 -0.522280 -0.502089 -0.487000 -0.450507 -0.447168 -0.441909 -0.422033 -0.418058 -0.411316 -0.400735 -0.385776 -0.380811 -0.380370 -0.375131 -0.370126 -0.365649 -0.363729 -0.358987 -0.355941 -0.352520 -0.333649 -0.327873 -0.319875 -0.318364 -0.302732 -0.302641 -0.302044 -0.247593 -0.247565 -0.239367 -0.234152 -0.222396 -0.211928 -0.211421 -0.098564 -0.060878 -0.054318 -0.038117 -0.028014 0.005771 0.069784 0.081071 0.086171 0.092104 0.097657 0.098997 0.102274 0.113550 0.119933 0.132925 0.138186 0.141200 0.145498 0.150736 0.154332 0.155413 0.162138 0.167220 0.168062 0.168791 0.175204 0.185681 0.195396 0.197592 0.206492 0.209145 0.211042 0.232849 0.237323 0.248642 0.252046 0.253129 0.257156 0.267902 0.269705 0.276743 0.293582 0.300651 0.309437 0.314240 0.315599 0.317540 0.332638 0.340281 0.345003 0.348957 0.360558 0.362588 0.369532 0.373652 0.375790 0.380354 0.391813 0.392663 0.399497 0.403686 0.404618 0.407326 0.416758 0.418802 0.425492 0.427126 0.434520 0.445438 0.453162 0.457015 0.460300 0.465247 0.485072 0.493485 0.504327 0.514025 0.521488 0.539277 0.545984 0.552577 0.565164 0.587926 0.597195 0.602323 0.611544 0.627948 0.638053 0.655387 0.665601 0.676492 0.691433 0.696932 0.707106 0.742255 0.749786 0.769025 0.793426 0.803219 0.814636 0.826256 0.868994 0.883460 0.892204 0.899515 0.915157 0.924605 0.961266 0.969381 0.976426 0.989772 1.001243 1.003710 1.022599 1.033250 1.052786 1.075595 1.081421 1.096451 1.122145 1.125718 1.137531 1.144105 1.169920 1.175266 1.195027 1.204041 1.208594 1.234114 1.263038 1.280627 1.304411 1.330259 1.449238 1.461277 1.472213 1.567607 1.735224 1.748794 22.269659 22.371456 22.450823 22.498376 22.558799 22.559560 22.599450 22.602393 22.635396 22.637167 22.648615 22.676802 22.691411 22.693808 22.700812 22.768196 22.809858 31.563906 41.566020 41.569342</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="230">29.116649 29.116607 22.043547 15.956886 15.955137 15.954107 15.954491 15.952141 15.954063 15.955795 15.954462 15.954529 15.955289 15.954010 15.955563 15.955684 15.954570 15.954897 15.955522 15.955543 2.365722 2.612210 2.245824 1.499844 1.535970 1.532511 1.497479 1.649730 1.632708 1.683494 1.491419 1.514195 1.733142 1.645744 1.503919 1.556700 1.444377 1.255253 1.421314 1.408341 1.122298 1.368156 1.126269 1.414765 1.435445 1.431435 1.562353 1.286209 1.819988 1.134891 1.519846 1.078804 2.098048 1.246729 1.069423 1.247450 1.564689 1.175659 1.479560 1.451680 1.460461 1.471865 1.061920 1.460912 1.617629 1.600234 2.364349 1.635351 2.078900 1.185126 1.827609 1.443348 1.899479 1.476732 1.445166 1.994470 1.282260 1.349427 1.733473 1.668217 1.382295 1.146771 1.070504 1.362011 1.220998 1.403031 1.070163 1.481291 1.486573 1.779203 1.182198 1.169003 1.402210 1.061535 1.233664 1.174243 1.798949 1.635432 1.665846 1.379632 1.077556 1.106657 1.264891 1.617066 1.898579 1.148625 1.267587 1.339963 1.334830 1.269824 1.858869 1.693079 1.178300 1.709272 1.396528 1.890175 1.347069 2.006764 1.356237 1.964439 1.949376 1.666446 1.980987 1.539661 1.803235 2.395659 2.188626 2.047123 2.035721 1.732239 2.030366 1.809691 1.482263 1.902522 1.956769 1.496606 1.787832 2.189936 2.019999 2.061360 2.283160 2.097967 2.719579 1.997302 2.382226 1.624032 2.055373 1.526957 2.508639 2.195949 2.278744 2.591522 2.048937 1.723189 1.968329 2.825924 2.160537 3.240893 2.293146 2.441085 2.224554 2.414612 2.802846 2.498491 2.301485 2.385616 2.332306 2.307226 2.601672 2.420049 2.394642 2.609060 2.787671 2.950280 2.878990 2.811769 2.857617 2.992619 2.872475 2.888867 2.928754 2.908402 3.010498 2.990340 2.985422 2.944766 2.824513 2.603196 2.800115 2.662660 2.668714 2.758478 2.650039 2.658172 2.693888 2.801322 2.815988 2.930383 2.896981 2.992486 2.705280 2.668201 2.811102 2.699836 2.897772 2.937943 2.874381 4.390695 5.227571 5.235603 57.411118 57.408258 57.405227 57.409791 57.406507 57.405974 57.405558 57.408847 57.401371 57.399082 57.391823 57.393567 57.394858 57.396961 57.392519 57.383953 57.386663 80.072785 105.842130 105.841732</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.566196787318D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5301.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-16T18:53:37.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="35">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">-0.167095 -0.177293 -0.384001 0.225495 -0.638910 0.400364 0.057938 0.112171 0.053017 0.409014 0.410860 -0.354800 -0.335476 -0.453262 -0.451864 -0.856833 -0.859929 -0.221480 -0.234125 -0.239566 0.265349 0.268224 0.244254 0.276995 0.238886 0.239008 0.269919 0.231025 0.230799 0.230928 0.235539 0.268686 0.226896 0.237574 0.241693</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="65">-9.94671 -9.94060 -9.93818 -9.93526 -9.93120 -9.92769 -9.92561 -9.92528 -9.91684 -9.91680 -9.90300 -9.89919 -9.89917 -9.89037 -9.89025 -0.98053 -0.96215 -0.87096 -0.80871 -0.77709 -0.73724 -0.71045 -0.71001 -0.68376 -0.66864 -0.63453 -0.61243 -0.60299 -0.58401 -0.55915 -0.54432 -0.52228 -0.50209 -0.48700 -0.45051 -0.44717 -0.44191 -0.42203 -0.41806 -0.41132 -0.40074 -0.38578 -0.38081 -0.38037 -0.37513 -0.37013 -0.36565 -0.36373 -0.35899 -0.35594 -0.35252 -0.33365 -0.32787 -0.31988 -0.31836 -0.30273 -0.30264 -0.30204 -0.24759 -0.24757 -0.23937 -0.23415 -0.22240 -0.21193 -0.21142</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="160">-0.09856 -0.06088 -0.05432 -0.03812 -0.02801 0.00577 0.06978 0.08107 0.08617 0.09210 0.09766 0.09900 0.10227 0.11355 0.11993 0.13293 0.13819 0.14120 0.14550 0.15074 0.15433 0.15541 0.16214 0.16722 0.16806 0.16879 0.17520 0.18568 0.19540 0.19759 0.20649 0.20915 0.21104 0.23285 0.23732 0.24864 0.25205 0.25313 0.25716 0.26790 0.26970 0.27674 0.29358 0.30065 0.30944 0.31424 0.31560 0.31754 0.33264 0.34028 0.34500 0.34896 0.36056 0.36259 0.36953 0.37365 0.37579 0.38035 0.39181 0.39266 0.39950 0.40369 0.40462 0.40733 0.41676 0.41880 0.42549 0.42713 0.43452 0.44544 0.45316 0.45701 0.46030 0.46525 0.48507 0.49348 0.50433 0.51402 0.52149 0.53928 0.54598 0.55258 0.56516 0.58793 0.59719 0.60232 0.61154 0.62795 0.63805 0.65539 0.66560 0.67649 0.69143 0.69693 0.70711 0.74225 0.74979 0.76902 0.79343 0.80322 0.81464 0.82626 0.86899 0.88346 0.89220 0.89951 0.91516 0.92461 0.96127 0.96938 0.97643 0.98977 1.00124 1.00371 1.02260 1.03325 1.05279 1.07559 1.08142 1.09645 1.12215 1.12572 1.13753 1.14410 1.16992 1.17527 1.19503 1.20404 1.20859 1.23411 1.26304 1.28063 1.30441 1.33026 1.44924 1.46128 1.47221 1.56761 1.73522 1.74879 22.26966 22.37146 22.45082 22.49838 22.55880 22.55956 22.59945 22.60239 22.63540 22.63717 22.64862 22.67680 22.69141 22.69381 22.70081 22.76820 22.80986 31.56391 41.56602 41.56934</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="230">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="230">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="230">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="230">1.13253 0.85913 0.97649 0.86088 1.20394 1.11457 1.05500 0.31908 0.33796 0.33763 1.13253 0.85912 0.97612 0.86230 1.29508 1.04263 1.03397 0.39825 0.28229 0.32458 1.15926 0.83080 0.81573 0.83388 0.97003 1.02895 1.07117 0.15847 0.19520 0.30215 1.17434 0.81381 0.75362 0.41200 0.77121 0.89470 0.91103 -0.10052 0.08294 0.05105 1.17417 0.81410 0.72203 0.69559 0.86045 0.92502 0.93284 0.08624 0.19715 0.21215 1.17438 0.81384 0.75498 0.41136 0.92251 0.85254 0.80994 -0.10758 -0.06473 0.05090 1.17431 0.81376 0.74648 0.51744 0.89240 0.88115 0.84904 -0.02159 -0.02500 0.09338 1.17457 0.81398 0.79268 0.28116 0.91244 0.79285 0.76265 0.09873 0.13080 0.14130 1.17454 0.81372 0.78987 0.29208 0.90869 0.80381 0.77072 0.15690 0.11172 0.14081 1.17441 0.81386 0.75971 0.38627 0.91538 0.82100 0.84033 -0.13148 0.03106 -0.00802 1.17441 0.81386 0.75969 0.38639 0.91585 0.82050 0.84038 -0.14546 0.05531 -0.01862 1.17437 0.81405 0.75079 0.54685 0.91269 0.87780 0.83033 0.01750 0.20339 0.21556 1.17440 0.81398 0.75601 0.56409 0.92391 0.87248 0.80840 0.02600 0.19225 0.20014 1.17438 0.81405 0.75126 0.56090 0.90617 0.84502 0.86565 0.08509 0.23030 0.20520 1.17438 0.81405 0.75125 0.56090 0.90848 0.84067 0.86772 0.09830 0.20630 0.21592 1.17417 0.81428 0.72112 0.73915 0.92231 0.91636 0.89850 0.24678 0.21448 0.19056 1.17417 0.81428 0.72112 0.73909 0.92887 0.90344 0.90485 0.25606 0.19808 0.19853 1.17442 0.81412 0.75650 0.52675 0.93275 0.82356 0.84685 0.14065 0.12607 0.08141 1.17444 0.81412 0.75844 0.53188 0.94460 0.85040 0.80033 0.15122 0.06895 0.13872 1.17440 0.81414 0.75435 0.54026 0.92748 0.86364 0.81823 0.04309 0.12007 0.18101 0.50210 0.22659 0.50211 0.22680 0.51507 0.24547 0.50925 0.21038 0.51642 0.25140 0.51643 0.25137 0.50821 0.23703 0.51173 0.26070 0.50859 0.24577 0.51172 0.26054 0.50846 0.24243 0.50838 0.23992 0.51610 0.25958 0.51523 0.24907 0.51490 0.24629</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="35">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">-0.197210 -0.206862 -0.365628 0.235824 -0.619745 0.381877 0.078627 0.098846 0.037143 0.397482 0.397689 -0.343325 -0.331667 -0.438001 -0.437972 -0.837706 -0.838494 -0.223074 -0.233104 -0.236665 0.271307 0.271092 0.239464 0.280378 0.232178 0.232202 0.254759 0.227569 0.245635 0.227740 0.249109 0.251700 0.224324 0.235697 0.238811</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.40678022e+00 2.23577285e-01 -6.25358093e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.5757 0.5683 -0.1590</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.6240</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-94.3622 -118.7566 -116.2974</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.7490 -3.3467 8.0730</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">15.4432 -8.9512 -6.4920 5.7490 -3.3467 8.0730</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">50.7292 -1.0218 -3.8152 21.5810 -10.4989 15.7906 4.4936 -6.1177 1.2723 -40.8335</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4658.4686 -1091.9249 -969.7797 -27.1538 -88.8984 -65.7582 46.2231 -111.2200 37.7622 -1047.4896 -1049.8237 -346.1616 -5.7872 -25.1265 -31.4490</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-860.9262133</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.486E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">9.276E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">11.4816246,-6.6549781,-4.8266466,4.2742748,-2.4881727,6.0020753</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C17H15N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.4067802 0.2235773 -0.0625358</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.78417006"
                        y3="2.01468279"
                        z3="-1.57210117">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000010249 0.000012768 -0.000000828</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000012792 -0.000009372 0.000002605</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000034795 -0.000011890 -0.000002657</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000019839 0.000020704 -0.000016925</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000003729 0.000004545 -0.000002110</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000020783 -0.000011559 0.000002534</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000007088 0.000009482 -0.000001403</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000031907 0.000003182 0.000006134</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000018540 -0.000000548 0.000000011</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000011859 0.000010197 0.000014064</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000018872 -0.000010284 -0.000011678</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000004697 -0.000008366 0.000003193</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000003171 -0.000004523 0.000001619</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000000571 -0.000005047 0.000010755</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000010067 -0.000001518 0.000006865</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000004051 -0.000003448 -0.000023245</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000007569 0.000023158 0.000012873</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000002094 -0.000004034 -0.000000712</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000000812 -0.000000078 -0.000003063</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000002061 -0.000005955 -0.000002169</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000002304 -0.000003477 0.000003254</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000001673 0.000003759 0.000003416</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000001475 -0.000000887 -0.000002382</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000002479 -0.000002568 -0.000003883</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000000067 0.000003366 -0.000004526</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000001585 0.000004538 0.000001861</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000005509 -0.000004119 0.000004360</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000007763 0.000013740 -0.000004722</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000009552 0.000000993 0.000008903</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000002373 -0.000000762 -0.000005366</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000001250 -0.000008123 0.000005760</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000007567 -0.000009777 0.000000494</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000000250 0.000003648 -0.000000148</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000000205 -0.000003455 -0.000003005</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000001310 -0.000004292 0.000000125</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.10843872"
                        y3="-1.60597691"
                        z3="1.23303922"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.32634029"
                        y3="0.20812686"
                        z3="-0.17019801"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.7623773"
                        y3="-0.07336039"
                        z3="-0.06333129"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.55825411"
                        y3="1.61436189"
                        z3="-1.09083912"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.51539665"
                        y3="0.7146948"
                        z3="-0.34208097"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.02634188"
                        y3="-0.36384039"
                        z3="0.43639207"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.06930191"
                        y3="1.3082103"
                        z3="-0.97316008"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.56680278"
                        y3="-0.65147079"
                        z3="0.54613235"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.34193521"
                        y3="-0.99838564"
                        z3="-0.96696638"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.51127112"
                        y3="0.59303578"
                        z3="0.93838162"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.91202374"
                        y3="0.93708896"
                        z3="-0.40745704"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.9262327"
                        y3="-1.20790031"
                        z3="1.13919745"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.72897222"
                        y3="-1.25570866"
                        z3="-0.84820564"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.89547164"
                        y3="0.30914171"
                        z3="1.02544812"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.5054443"
                        y3="-1.69162178"
                        z3="-2.02457345"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.85416225"
                        y3="1.57961423"
                        z3="1.88373657"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.50129492"
                        y3="-0.60775811"
                        z3="0.13972457"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.80605506"
                        y3="0.09874498"
                        z3="0.29060903"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.31192381"
                        y3="-0.97908682"
                        z3="1.06792508"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.68409036"
                        y3="2.66785994"
                        z3="-0.7723196"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.78966804"
                        y3="1.61466404"
                        z3="-2.17406518"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.29852993"
                        y3="1.76973824"
                        z3="-1.00744576"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.50778882"
                        y3="-2.02967518"
                        z3="1.72895675"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.20054776"
                        y3="-1.96785831"
                        z3="-1.53503423"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.49633536"
                        y3="0.81155208"
                        z3="1.79210848"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.70594857"
                        y3="-2.30236312"
                        z3="-1.56562918"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.1291556"
                        y3="-2.35989909"
                        z3="-2.64149916"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.02225574"
                        y3="-0.96099744"
                        z3="-2.69971738"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.58672284"
                        y3="1.97831509"
                        z3="2.60530217"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.03620135"
                        y3="1.10618604"
                        z3="2.45781038"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.42406432"
                        y3="2.43572686"
                        z3="1.331232"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.57389602"
                        y3="-0.81730371"
                        z3="0.21938595"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.88448326"
                        y3="0.28219069"
                        z3="0.23116809"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.00623309"
                        y3="-1.62952965"
                        z3="1.60977575"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">250.18739999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H15NO2/c1-11-6-5-7-12(2)16(11)18-15(19)10-13-8-3-4-9-14(13)17(18)20/h3-9H,10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,19,20,18,14,15,12,13,5,10,11,6,7,8,4,9,3,1,2/E:(1,2)(6,7)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:35O1O1NC3CC3C3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;s5;s6;s1s3s5;s2s3s7;s4;s4;s6;s7;s10;s11;s10;s11;s14s15;s12;s13s19;s5;s5;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;/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-KIMIK2075</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000182751</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">99</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H15NO2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.78417"
                        y3="2.01468"
                        z3="-1.5721"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.10844"
                        y3="-1.60598"
                        z3="1.23304"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.32634"
                        y3="0.20813"
                        z3="-0.1702"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.76238"
                        y3="-0.07336"
                        z3="-0.06333"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.55825"
                        y3="1.61436"
                        z3="-1.09084"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.5154"
                        y3="0.7147"
                        z3="-0.34208"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.02634"
                        y3="-0.36384"
                        z3="0.43639"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.0693"
                        y3="1.30821"
                        z3="-0.97316"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.5668"
                        y3="-0.65147"
                        z3="0.54613"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.34194"
                        y3="-0.99839"
                        z3="-0.96697"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.51127"
                        y3="0.59304"
                        z3="0.93838"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.91202"
                        y3="0.93709"
                        z3="-0.40746"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.92623"
                        y3="-1.2079"
                        z3="1.1392"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.72897"
                        y3="-1.25571"
                        z3="-0.84821"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.89547"
                        y3="0.30914"
                        z3="1.02545"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.50544"
                        y3="-1.69162"
                        z3="-2.02457"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.85416"
                        y3="1.57961"
                        z3="1.88374"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.50129"
                        y3="-0.60776"
                        z3="0.13973"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.80606"
                        y3="0.09875"
                        z3="0.29061"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.31192"
                        y3="-0.97909"
                        z3="1.06793"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.68409"
                        y3="2.66786"
                        z3="-0.77232"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.78967"
                        y3="1.61466"
                        z3="-2.17407"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.29853"
                        y3="1.76974"
                        z3="-1.00745"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.50779"
                        y3="-2.02968"
                        z3="1.72896"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.20055"
                        y3="-1.96786"
                        z3="-1.53503"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.49634"
                        y3="0.81155"
                        z3="1.79211"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.70595"
                        y3="-2.30236"
                        z3="-1.56563"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.12916"
                        y3="-2.3599"
                        z3="-2.6415"/>
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                        id="a29"
                        x3="-1.02226"
                        y3="-0.9610"
                        z3="-2.69972"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.58672"
                        y3="1.97832"
                        z3="2.6053"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.0362"
                        y3="1.10619"
                        z3="2.45781"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.42406"
                        y3="2.43573"
                        z3="1.33123"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.5739"
                        y3="-0.8173"
                        z3="0.21939"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.88448"
                        y3="0.28219"
                        z3="0.23117"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.00623"
                        y3="-1.62953"
                        z3="1.60978"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
               </bondArray>
               <formula concise="C 17 H 15 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">250.18739999999985</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/C17H15NO2/c1-11-6-5-7-12(2)16(11)18-15(19)10-13-8-3-4-9-14(13)17(18)20/h3-9H,10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,19,20,18,14,15,12,13,5,10,11,6,7,8,4,9,3,1,2/E:(1,2)(6,7)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:35O1O1NC3CC3C3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;s5;s6;s1s3s5;s2s3s7;s4;s4;s6;s7;s10;s11;s10;s11;s14s15;s12;s13s19;s5;s5;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;/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-1627.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=000182751-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">000182751</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000110 0.000030 0.087628 0.029190</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">-5.995132e-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">1487.1810367467</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">230</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">540</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">230</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">70</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">70</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.78417"
                                 y3="2.014683"
                                 z3="-1.572101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.108439"
                                 y3="-1.605977"
                                 z3="1.233039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.32634"
                                 y3="0.208127"
                                 z3="-0.170198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.762377"
                                 y3="-0.07336"
                                 z3="-0.063331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.558254"
                                 y3="1.614362"
                                 z3="-1.090839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.515397"
                                 y3="0.714695"
                                 z3="-0.342081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.026342"
                                 y3="-0.36384"
                                 z3="0.436392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.069302"
                                 y3="1.30821"
                                 z3="-0.97316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.566803"
                                 y3="-0.651471"
                                 z3="0.546132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.341935"
                                 y3="-0.998386"
                                 z3="-0.966966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.511271"
                                 y3="0.593036"
                                 z3="0.938382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.912024"
                                 y3="0.937089"
                                 z3="-0.407457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.926233"
                                 y3="-1.2079"
                                 z3="1.139197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.728972"
                                 y3="-1.255709"
                                 z3="-0.848206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.895472"
                                 y3="0.309142"
                                 z3="1.025448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.505444"
                                 y3="-1.691622"
                                 z3="-2.024573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.854162"
                                 y3="1.579614"
                                 z3="1.883737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.501295"
                                 y3="-0.607758"
                                 z3="0.139725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.806055"
                                 y3="0.098745"
                                 z3="0.290609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.311924"
                                 y3="-0.979087"
                                 z3="1.067925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.68409"
                                 y3="2.66786"
                                 z3="-0.77232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.789668"
                                 y3="1.614664"
                                 z3="-2.174065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.29853"
                                 y3="1.769738"
                                 z3="-1.007446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.507789"
                                 y3="-2.029675"
                                 z3="1.728957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.200548"
                                 y3="-1.967858"
                                 z3="-1.535034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.496335"
                                 y3="0.811552"
                                 z3="1.792108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.705949"
                                 y3="-2.302363"
                                 z3="-1.565629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.129156"
                                 y3="-2.359899"
                                 z3="-2.641499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.022256"
                                 y3="-0.960997"
                                 z3="-2.699717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.586723"
                                 y3="1.978315"
                                 z3="2.605302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.036201"
                                 y3="1.106186"
                                 z3="2.45781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.424064"
                                 y3="2.435727"
                                 z3="1.331232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.573896"
                                 y3="-0.817304"
                                 z3="0.219386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.884483"
                                 y3="0.282191"
                                 z3="0.231168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.006233"
                                 y3="-1.62953"
                                 z3="1.609776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 15 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">250.18739999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H15NO2/c1-11-6-5-7-12(2)16(11)18-15(19)10-13-8-3-4-9-14(13)17(18)20/h3-9H,10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,19,20,18,14,15,12,13,5,10,11,6,7,8,4,9,3,1,2/E:(1,2)(6,7)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:35O1O1NC3CC3C3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;s5;s6;s1s3s5;s2s3s7;s4;s4;s6;s7;s10;s11;s10;s11;s14s15;s12;s13s19;s5;s5;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 4.666341 0.000000 2.332077 2.334326 0.000000 2.755576 2.743983 1.467262 0.000000 2.424628 4.227642 2.525227 3.864035 0.000000 3.753673 3.695939 2.891647 4.358679 1.512006 0.000000 4.194090 2.419897 2.496039 3.832557 2.542602 1.417192 0.000000 1.259464 3.655316 1.418261 2.468111 1.524649 2.594976 2.934722 0.000000 3.663389 1.262149 1.431692 2.476033 2.965914 2.540148 1.491653 2.529052 0.000000 3.445491 3.348660 2.480552 1.417080 4.696091 5.188333 4.631836 3.336838 3.297055 0.000000 3.362511 3.432981 2.480127 1.417164 4.660674 5.188620 4.664498 3.290110 3.343232 2.488303 0.000000 4.956999 4.860625 4.307134 5.773929 2.542822 1.415733 2.441371 3.901828 3.824050 6.570473 6.571786 0.000000 5.612777 2.847321 3.781386 4.971551 3.848323 2.461573 1.419921 4.353724 2.495646 5.677448 5.731505 2.822215 0.000000 4.459972 4.379497 3.765689 2.425175 6.020875 6.567404 5.963997 4.584341 4.556640 1.415694 2.844741 7.961623 6.945776 0.000000 4.397310 4.443206 3.765432 2.425251 5.993780 6.567637 5.988971 4.551044 4.589599 2.844788 1.415694 7.962696 6.989279 2.446847 0.000000 3.802849 3.636480 2.904830 2.555632 4.603003 4.978785 4.504760 3.547434 3.461885 1.516188 3.874333 6.234913 5.466552 2.553025 4.360954 0.000000 3.643760 3.797789 2.904112 2.555743 4.527018 4.979498 4.574946 3.454741 3.553590 3.874340 1.516187 6.237893 5.583614 4.360904 2.552980 5.108569 0.000000 4.860511 4.841634 4.265205 2.797943 6.570406 7.156465 6.538926 5.079351 5.084555 2.457680 2.457632 8.571458 7.518463 1.411500 1.411465 3.851502 3.851427 0.000000 6.196057 5.085455 5.154201 6.580212 3.841055 2.454955 2.821709 5.049430 4.312699 7.340228 7.362553 1.410464 2.441547 8.716544 8.735034 6.957047 7.006391 9.335346 0.000000 6.473219 4.253180 4.945293 6.244775 4.355334 2.843330 2.449744 5.234271 3.795462 6.958088 7.003167 2.451204 1.406263 8.270676 8.307989 6.626690 6.725557 8.869739 1.417783 0.000000 2.675556 4.976929 3.233368 4.460391 1.107767 2.165879 3.281665 2.120501 3.742273 5.448681 4.983217 2.844711 4.496480 6.685910 6.318784 5.544939 4.556111 7.058363 4.180531 4.857184 0.000000 2.673391 4.980704 3.235942 4.463367 1.107669 2.166285 3.284049 2.120317 3.745696 5.035401 5.406397 2.843309 4.498483 6.360215 6.652976 4.670293 5.453850 7.061799 4.179859 4.857964 1.756490 0.000000 5.119831 5.828558 4.952680 6.404917 2.745944 2.176095 3.435064 4.254474 4.711862 7.194437 7.179433 1.096667 3.918878 8.580179 8.567827 6.833862 6.800787 9.187242 2.175947 3.444326 2.774384 2.771180 0.000000 6.171775 2.486430 4.080053 5.027304 4.704452 3.438142 2.162758 4.938535 2.658185 5.643703 5.717918 3.916354 1.094635 6.792494 6.853229 5.505389 5.663704 7.326306 3.446889 2.189886 5.385323 5.387995 5.013002 0.000000 5.247251 5.134253 4.648352 3.420484 6.796573 7.329607 6.725589 5.411094 5.365796 2.171870 3.940764 8.690453 7.649840 1.096026 3.440039 2.753096 5.456930 2.178334 9.419274 8.956296 7.529979 7.008959 9.299586 7.460512 0.000000 5.152242 5.230769 4.647970 3.420563 6.753809 7.329975 6.764971 5.360822 5.415557 3.940787 2.171883 8.692200 7.720039 3.440010 1.096002 5.456955 2.753070 2.178264 9.449712 9.017553 6.944050 7.475918 9.279293 7.558724 4.345398 0.000000 4.317759 2.996786 2.897221 2.888147 4.548931 4.580041 3.902739 3.740090 2.967301 2.176052 4.232327 5.758566 4.659043 3.278544 4.868952 1.105815 5.318483 4.492724 6.292307 5.819426 5.571781 4.684165 6.475985 4.610506 3.510705 5.944568 0.000000 4.699954 4.537320 3.994024 3.465507 5.638820 6.025971 5.543088 4.590381 4.510866 2.168652 4.656327 7.235809 6.416987 2.644721 4.867253 1.102818 6.006092 4.053671 7.920817 7.560025 6.581264 5.601145 7.812757 6.380532 2.380888 5.942938 1.785028 0.000000 3.191062 4.142589 2.872215 2.878578 3.984971 4.569615 4.414264 3.053162 3.627182 2.178389 4.227050 5.762318 5.512603 3.292607 4.872933 1.105940 5.306112 4.504544 6.635835 6.530615 4.920139 3.849319 6.215421 5.763371 3.531543 5.948752 1.784788 1.784809 0.000000 4.549859 4.689792 3.993281 3.465620 5.565497 6.026229 5.609833 4.506540 4.593548 4.656369 2.168712 7.238410 6.534073 4.867275 2.644788 6.006109 1.102844 4.053693 7.971434 7.661663 5.488501 6.490562 7.778314 6.541102 5.942987 2.381016 6.265635 6.823371 6.263413 0.000000 4.138728 3.188431 2.866503 2.876597 4.425195 4.539439 3.953009 3.610333 3.051802 4.226494 2.178948 5.720427 4.774371 4.874352 3.295811 5.304684 1.105782 4.507549 6.312183 5.906148 4.502505 5.449619 6.395909 4.787976 5.950264 3.535887 5.283496 6.261889 5.556395 1.785072 0.000000 3.002680 4.323607 2.901981 2.890463 3.928777 4.613164 4.532507 2.968444 3.756424 4.232887 2.175284 5.808854 5.677850 4.867160 3.274710 5.320062 1.105973 4.489080 6.734892 6.680707 3.760244 4.825901 6.217800 5.963008 5.942719 3.505596 5.599731 6.267198 5.286562 1.784448 1.785300 0.000000 5.845601 5.825670 5.360982 3.893720 7.648350 8.252207 7.616846 6.147004 6.151622 3.447578 3.447562 9.667135 8.558669 2.176165 2.176172 4.727799 4.727759 1.095777 10.420537 9.923489 8.112226 8.115735 10.279236 8.310372 2.507558 2.507541 5.393384 4.736084 5.409181 4.736168 5.413043 5.388833 0.000000 7.122095 6.158864 6.224219 7.660784 4.715786 3.444766 3.917234 6.026562 5.408202 8.411264 8.431219 2.174242 3.434550 9.795341 9.812193 7.974668 8.018785 10.424239 1.095533 2.182642 4.933731 4.932356 2.502440 4.357770 10.482845 10.510858 7.303574 8.913544 7.605172 8.959614 7.316609 7.698228 11.511015 0.000000 7.545422 4.912318 5.914527 7.143881 5.450203 3.938198 3.443625 6.298822 4.668670 7.812395 7.867874 3.442972 2.173848 9.082138 9.129088 7.457499 7.578831 9.674614 2.183394 1.094871 5.931153 5.931993 4.348071 2.533090 9.734943 9.812794 6.570002 8.337899 7.440521 8.465258 6.686876 7.612662 10.701964 2.515265 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H15NO2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.724806"
                                 y3="2.471855"
                                 z3="-0.640604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.139152"
                                 y3="-1.967879"
                                 z3="0.507038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.281199"
                                 y3="0.255489"
                                 z3="-0.066565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.721596"
                                 y3="-0.015794"
                                 z3="0.000655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.617851"
                                 y3="1.868794"
                                 z3="-0.475991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.568809"
                                 y3="0.730513"
                                 z3="-0.182465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.070093"
                                 y3="-0.554436"
                                 z3="0.147112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.124096"
                                 y3="1.57168"
                                 z3="-0.405445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.606108"
                                 y3="-0.83201"
                                 z3="0.215878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.374272"
                                 y3="-0.508833"
                                 z3="-1.156515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.401368"
                                 y3="0.22822"
                                 z3="1.219967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.96924"
                                 y3="0.932101"
                                 z3="-0.232024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.964192"
                                 y3="-1.622527"
                                 z3="0.422694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.7643"
                                 y3="-0.763419"
                                 z3="-1.071673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.790931"
                                 y3="-0.038718"
                                 z3="1.265239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.610426"
                                 y3="-0.757864"
                                 z3="-2.442341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.667103"
                                 y3="0.76036"
                                 z3="2.435083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.468765"
                                 y3="-0.530625"
                                 z3="0.129105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.857518"
                                 y3="-0.128769"
                                 z3="0.041698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.353715"
                                 y3="-1.412519"
                                 z3="0.37075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.798399"
                                 y3="2.715249"
                                 z3="0.215431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.804021"
                                 y3="2.281879"
                                 z3="-1.486749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.363231"
                                 y3="1.923533"
                                 z3="-0.486015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.538322"
                                 y3="-2.599327"
                                 z3="0.673139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.291759"
                                 y3="-1.145885"
                                 z3="-1.953025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.339147"
                                 y3="0.141583"
                                 z3="2.196995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.81742"
                                 y3="-1.514649"
                                 z3="-2.296581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.285137"
                                 y3="-1.123672"
                                 z3="-3.234274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.127065"
                                 y3="0.166432"
                                 z3="-2.809956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.352777"
                                 y3="0.865088"
                                 z3="3.29249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.845454"
                                 y3="0.085483"
                                 z3="2.738707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.226695"
                                 y3="1.754235"
                                 z3="2.231541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.544601"
                                 y3="-0.732542"
                                 z3="0.179435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.938976"
                                 y3="0.041156"
                                 z3="-0.000328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.043569"
                                 y3="-2.235721"
                                 z3="0.583312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 15 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">250.18739999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H15NO2/c1-11-6-5-7-12(2)16(11)18-15(19)10-13-8-3-4-9-14(13)17(18)20/h3-9H,10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,19,20,18,14,15,12,13,5,10,11,6,7,8,4,9,3,1,2/E:(1,2)(6,7)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:35O1O1NC3CC3C3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;s5;s6;s1s3s5;s2s3s7;s4;s4;s6;s7;s10;s11;s10;s11;s14s15;s12;s13s19;s5;s5;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7514439 0.2229340 0.2140830</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= 11325 NPrTT= 58435 LenC2= 10254 LenP2D= 33586.</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= 230 RedAO= T EigKep= 5.98D-04 NBF= 230</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230</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= 226 226 226 226 226 MxSgAt= 35 MxSgA2= 35.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-860.499306832969</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.182284027798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.317022805171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.794954744867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.612670717069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.897079764607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.102125019740</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.920794896593</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023715131986</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.925575226275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004780329682</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.925986738605</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000411512330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.926044937073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000058198468</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.926052168680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007231607</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.926175596351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000123427670</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.926174747925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000848426</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.926176037150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001289225</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.926176045629</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008479</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.926176112886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000067257</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.926176115767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002881</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.926176115883</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.926176115895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.926176115903</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</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">-860.926176116</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.566199597277e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.978813235173e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.774086062582e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=359206435.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      180460 IEndB=      180460 NGot=   402653184 MDV=    49609830</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    49609830 LenY=    49556489</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  26565 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    35.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     36 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652600 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=359036391.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 4.70D+02 1.12D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 105 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 1.71D+02 2.77D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 4.81D-01 8.58D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 3.06D-04 1.75D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">83 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 4.95D-08 1.74D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">14 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 8.91D-12 4.90D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 2.46D-15 5.00D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 520 with 108 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 190.28 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">262.130 4.078 164.240 -1.385 -2.351 144.464</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">449.220 15.820 371.174 -4.918 -22.506 264.902</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">PT3015.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-16T19:06:21.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="70">-18.75697 -18.75560 -14.06287 -10.02506 -10.02414 -9.94670 -9.94060 -9.93816 -9.93526 -9.93119 -9.92768 -9.92560 -9.92527 -9.91683 -9.91680 -9.90300 -9.89918 -9.89917 -9.89037 -9.89026 -0.98052 -0.96214 -0.87096 -0.80870 -0.77709 -0.73724 -0.71045 -0.71000 -0.68376 -0.66864 -0.63453 -0.61243 -0.60298 -0.58401 -0.55915 -0.54432 -0.52228 -0.50208 -0.48700 -0.45050 -0.44716 -0.44191 -0.42203 -0.41805 -0.41131 -0.40073 -0.38577 -0.38081 -0.38037 -0.37513 -0.37012 -0.36565 -0.36373 -0.35898 -0.35594 -0.35251 -0.33364 -0.32787 -0.31987 -0.31836 -0.30273 -0.30264 -0.30204 -0.24758 -0.24756 -0.23936 -0.23415 -0.22239 -0.21192 -0.21142</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="160">-0.09856 -0.06086 -0.05431 -0.03811 -0.02801 0.00578 0.06981 0.08109 0.08618 0.09211 0.09767 0.09900 0.10228 0.11356 0.11994 0.13294 0.13819 0.14121 0.14552 0.15075 0.15434 0.15541 0.16213 0.16723 0.16806 0.16879 0.17521 0.18568 0.19540 0.19760 0.20654 0.20920 0.21106 0.23283 0.23734 0.24865 0.25206 0.25313 0.25717 0.26795 0.26972 0.27675 0.29361 0.30066 0.30951 0.31424 0.31561 0.31756 0.33267 0.34033 0.34501 0.34896 0.36056 0.36263 0.36956 0.37366 0.37580 0.38035 0.39182 0.39269 0.39954 0.40373 0.40459 0.40736 0.41674 0.41885 0.42552 0.42715 0.43452 0.44550 0.45317 0.45702 0.46031 0.46524 0.48510 0.49354 0.50431 0.51406 0.52151 0.53927 0.54602 0.55258 0.56519 0.58791 0.59722 0.60234 0.61157 0.62794 0.63805 0.65537 0.66557 0.67646 0.69143 0.69692 0.70710 0.74223 0.74976 0.76901 0.79343 0.80324 0.81463 0.82625 0.86900 0.88346 0.89220 0.89952 0.91517 0.92461 0.96125 0.96938 0.97643 0.98981 1.00127 1.00376 1.02265 1.03328 1.05273 1.07561 1.08145 1.09646 1.12215 1.12573 1.13754 1.14411 1.16996 1.17527 1.19505 1.20403 1.20866 1.23412 1.26304 1.28068 1.30443 1.33028 1.44926 1.46125 1.47220 1.56760 1.73523 1.74882 22.26967 22.37146 22.45083 22.49839 22.55880 22.55956 22.59946 22.60240 22.63539 22.63717 22.64862 22.67682 22.69142 22.69381 22.70082 22.76821 22.80986 31.56391 41.56603 41.56935</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="35">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="35">-0.197255 -0.206894 -0.365764 0.235748 -0.619769 0.381810 0.078646 0.099001 0.037234 0.397616 0.397774 -0.343290 -0.331531 -0.438095 -0.438027 -0.837827 -0.838523 -0.223048 -0.233146 -0.236685 0.271306 0.271097 0.239452 0.280339 0.232199 0.232198 0.254788 0.227594 0.245665 0.227742 0.249098 0.251712 0.224323 0.235709 0.238806</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">O O N C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.197255 -0.206894 -0.365764 0.235748 -0.077366 0.381810 0.078646 0.099001 0.037234 0.397616 0.397774 -0.103839 -0.051192 -0.205896 -0.205830 -0.109780 -0.109972 0.001275 0.002563 0.002121</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.41056535e+00 2.01409147e-01 -4.71939894e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.62129681e+02 4.07756465e+00 1.64239832e+02 -1.38503294e+00 -2.35117899e+00 1.44464153e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-7.0450 -5.3190 -0.0005 -0.0004 0.0002 4.0535 10.2591 16.6730 45.6254</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="99">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="99">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="99">9.1695 16.5114 45.6159 65.8782 111.5032 121.3857 126.5685 134.6884 155.7949 193.8082 208.7073 226.7028 270.9466 314.4339 326.6183 346.4021 373.5568 421.5317 425.1787 462.7423 479.1367 498.1391 521.4452 522.6504 529.9120 543.7996 597.8326 602.2368 625.9973 659.1154 692.5018 729.0403 738.6627 744.7957 779.3574 796.6265 840.7822 858.8180 884.2462 896.0997 920.5978 945.6008 969.6034 980.0629 981.6156 988.7979 1007.6391 1035.7974 1045.1282 1047.0752 1047.6731 1088.6720 1098.6915 1127.0310 1174.1632 1179.0403 1187.5536 1200.6140 1206.6348 1245.6590 1250.3862 1261.1136 1277.1901 1322.1900 1328.1450 1374.5794 1394.4921 1395.3601 1396.0444 1419.5798 1443.6977 1447.8779 1456.5189 1470.9451 1473.0040 1482.8824 1483.0785 1486.3897 1572.4218 1601.3311 1602.7807 1611.9137 1612.8633 1629.9967 2978.6031 2979.3894 2988.7602 3031.6764 3058.1098 3058.6559 3088.7611 3089.1767 3122.7321 3124.4231 3133.7973 3141.8129 3156.2655 3156.8378 3171.4136</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="99">4.3640 4.3182 4.4971 4.6526 5.0967 2.1612 3.1255 1.3113 1.1028 5.0174 3.3424 2.6614 5.3465 3.0797 4.4205 4.1202 10.2400 3.0453 10.1393 3.1272 3.6209 5.8127 3.1062 4.5841 4.9675 7.1439 4.1647 4.5965 5.5896 6.5211 4.7333 4.7436 2.0169 4.6861 1.2244 1.9732 5.2862 5.0115 1.3750 1.3120 2.4882 2.3203 4.0766 1.4850 1.4274 1.6504 1.3378 2.1254 1.8241 1.6205 1.5393 2.1652 2.4837 2.4929 1.0826 1.1662 3.5652 1.1155 2.1007 2.9255 2.5349 1.5659 2.8901 3.4401 2.0213 6.4725 1.2715 1.4464 3.9131 1.1102 2.2511 2.5418 1.8689 1.0509 1.0473 2.0258 1.4747 1.3817 9.6582 7.3686 6.9397 7.2779 8.1356 9.1926 1.0372 1.0371 1.0613 1.0972 1.0978 1.0979 1.0986 1.0985 1.0855 1.0878 1.0919 1.0896 1.0939 1.0995 1.0999</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="99">0.0002 0.0007 0.0055 0.0119 0.0373 0.0188 0.0295 0.0140 0.0158 0.1110 0.0858 0.0806 0.2313 0.1794 0.2778 0.2913 0.8419 0.3188 1.0799 0.3945 0.4898 0.8498 0.4976 0.7378 0.8218 1.2447 0.8770 0.9822 1.2906 1.6692 1.3374 1.4854 0.6484 1.5316 0.4382 0.7378 2.2017 2.1778 0.6334 0.6207 1.2424 1.2224 2.2580 0.8404 0.8104 0.9507 0.8003 1.3435 1.1739 1.0468 0.9954 1.5120 1.7664 1.8657 0.8794 0.9551 2.9624 0.9474 1.8021 2.6746 2.3351 1.4673 2.7776 3.5433 2.1007 7.2054 1.4568 1.6592 4.4934 1.3181 2.7644 3.1394 2.3360 1.3397 1.3388 2.6245 1.9110 1.7986 14.0697 11.1326 10.5037 11.1414 12.4691 14.3900 5.4215 5.4243 5.5854 5.9416 6.0490 6.0514 6.1754 6.1764 6.2368 6.2566 6.3182 6.3368 6.4208 6.4557 6.5181</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="99">0.0179 0.1711 5.8029 1.1732 1.9102 4.7739 3.3895 0.6563 0.0555 3.5048 3.1396 0.0154 6.9187 0.9133 0.7742 0.2487 13.7877 1.6290 4.7147 2.2307 0.7227 21.5588 0.1566 2.8946 5.0110 3.1331 1.2480 7.5758 7.7404 14.3668 14.1245 4.9105 45.6974 1.1636 53.3954 25.4482 26.6807 6.9451 2.7744 0.0004 3.0425 8.1381 3.6797 0.7163 4.2085 4.6489 0.0856 14.5276 0.9191 15.7426 0.0331 4.8680 4.2650 36.4231 9.1223 1.9979 56.7159 0.0261 20.5831 163.9682 74.6270 0.4425 10.4458 203.8901 44.2232 7.2819 15.9782 1.7379 1.1377 15.6037 4.4006 26.9641 0.0684 36.5449 13.1174 6.2773 21.3546 28.0460 180.2324 70.8906 56.3802 110.7949 12.6776 33.0712 37.6653 11.2492 3.4199 1.0621 6.3807 16.0737 19.3515 32.7076 0.0628 4.5071 23.7855 11.0485 12.6681 35.2743 23.5587</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="35">8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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