<?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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000206388</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Nov-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="0.80295"
                        y3="-2.36585"
                        z3="0.04863"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.80253"
                        y3="2.36468"
                        z3="0.03557"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-3.93102"
                        y3="-0.00018"
                        z3="0.28143"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.28722"
                        y3="-0.00056"
                        z3="0.0670"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.09043"
                        y3="-0.00047"
                        z3="0.13011"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.56639"
                        y3="-0.70934"
                        z3="-0.03215"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.56627"
                        y3="0.70806"
                        z3="-0.03608"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.14012"
                        y3="-1.2007"
                        z3="0.03183"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.13991"
                        y3="1.19951"
                        z3="0.0252"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.8649"
                        y3="1.21982"
                        z3="0.16198"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.8648"
                        y3="-1.22064"
                        z3="0.16864"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-5.42135"
                        y3="-0.00024"
                        z3="0.28089"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.22799"
                        y3="1.20693"
                        z3="0.22398"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.22789"
                        y3="-1.20753"
                        z3="0.23057"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.74833"
                        y3="-1.42275"
                        z3="-0.08206"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.74808"
                        y3="1.42138"
                        z3="-0.08994"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.95776"
                        y3="-0.69733"
                        z3="-0.13716"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.95764"
                        y3="0.69588"
                        z3="-0.14102"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.97395"
                        y3="-0.00407"
                        z3="-1.13976"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.31246"
                        y3="2.17344"
                        z3="0.13365"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.31228"
                        y3="-2.17436"
                        z3="0.14551"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.78567"
                        y3="-0.89002"
                        z3="0.84549"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.78574"
                        y3="0.89252"
                        z3="0.84072"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.82007"
                        y3="2.12818"
                        z3="0.24231"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.81989"
                        y3="-2.12871"
                        z3="0.25393"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.74653"
                        y3="-2.51218"
                        z3="-0.07891"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.7461"
                        y3="2.51081"
                        z3="-0.09283"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.90106"
                        y3="-1.24074"
                        z3="-0.17701"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.90085"
                        y3="1.23922"
                        z3="-0.18388"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.65019"
                        y3="0.87566"
                        z3="-1.7124"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.65054"
                        y3="-0.88708"
                        z3="-1.70751"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-7.07187"
                        y3="-0.00383"
                        z3="-1.13595"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
               </bondArray>
               <formula concise="C16H13NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">238.17669999999987</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/C16H13NO2/c1-2-17-9-7-11(8-10-17)14-15(18)12-5-3-4-6-13(12)16(14)19/h3-10H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,12,17,18,15,16,10,11,13,14,5,6,7,4,8,9,3,1,2/E:(3,4)(5,6)(7,8)(9,10)(12,13)(15,16)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:32O1O1NC3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;;s6;s1s4s6;s2s4s7;s5;s5;s3;s3s10;s3s11;s6;s7;s15;s16s17;s12;s10;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;/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-31492.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=000206388.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000206388</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">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 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="32">0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">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="34">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 10 10 11 11 12 12 12 13 14 15 15 16 16 17 17 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">8 9 12 13 14 5 8 9 10 11 7 8 15 9 16 13 20 14 21 19 22 23 24 25 17 26 18 27 18 28 29 30 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.2131 1.2131 1.4903 1.3981 1.3981 1.3791 1.4728 1.4727 1.4457 1.4457 1.4174 1.5099 1.3814 1.5099 1.3814 1.3646 1.1024 1.3646 1.1024 1.5243 1.115 1.115 1.0953 1.0953 1.4114 1.0894 1.4114 1.0894 1.3932 1.0894 1.0894 1.0985 1.0985 1.0979</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="57">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">12 12 13 5 5 8 4 4 10 7 7 8 6 6 9 1 1 4 2 2 4 5 5 13 5 5 14 3 3 3 19 19 22 3 3 10 3 3 11 6 6 17 7 7 18 15 15 18 16 16 17 12 12 12 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">13 14 14 8 9 9 10 11 11 8 15 15 9 16 16 4 6 6 4 7 7 13 20 20 14 21 21 19 22 23 22 23 23 10 24 24 11 25 25 17 26 26 18 27 27 18 28 28 17 29 29 30 31 32 31 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="57">120.1898 120.1901 119.4207 125.426 125.4238 109.1501 122.4269 122.4293 115.1439 108.9932 121.0904 129.9164 108.9932 121.0904 129.9164 128.4192 125.1491 106.4316 128.4186 125.1496 106.4318 121.8821 117.4601 120.6579 121.8819 117.4608 120.6573 111.2753 109.0621 109.0621 110.5775 110.5778 106.1368 120.8191 116.982 122.1955 120.8191 116.9821 122.1955 117.9783 120.9909 121.0308 117.9782 120.991 121.0308 120.9314 119.1476 119.921 120.9313 119.1476 119.921 112.1472 112.1469 111.0557 106.7124 107.2396 107.24</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="83">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="83">13 13 13 14 14 14 12 12 14 14 12 12 13 13 8 8 9 9 5 5 9 9 5 5 8 8 4 4 11 11 4 4 10 10 8 8 15 15 7 7 15 15 7 7 8 8 6 6 16 16 6 6 9 9 5 5 20 20 5 5 21 21 3 3 3 22 22 22 23 23 23 6 6 26 26 7 7 27 27 15 15 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="83">3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="83">12 12 12 12 12 12 13 13 13 13 14 14 14 14 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 7 7 7 7 8 8 8 8 15 15 15 15 9 9 9 9 16 16 16 16 13 13 13 13 14 14 14 14 19 19 19 19 19 19 19 19 19 17 17 17 17 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="83">19 22 23 19 22 23 10 24 10 24 11 25 11 25 10 11 10 11 1 6 1 6 2 7 2 7 13 20 13 20 14 21 14 21 9 16 9 16 1 4 1 4 17 26 17 26 2 4 2 4 18 27 18 27 3 24 3 24 3 25 3 25 30 31 32 30 31 32 30 31 32 18 28 18 28 17 29 17 29 16 29 16 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="83">87.4166 -150.3337 -34.8335 -87.4223 34.8275 150.3277 -176.9764 3.6722 -2.0979 178.5507 176.9762 -3.6725 2.0977 -178.551 179.983 -0.0428 0.0385 -179.9873 0.1463 -179.883 -179.9015 0.0691 -0.1462 179.8834 179.9017 -0.0688 179.9763 0.012 0.0003 -179.964 -179.9765 -0.0117 -0.0005 179.9643 0.0006 -179.9998 -179.9994 0.0003 179.9291 -0.0427 -0.0709 179.9572 0.0004 179.9969 -179.9996 -0.0031 -179.9299 0.0418 0.0705 -179.9578 -0.0008 -179.9972 179.9988 0.0023 1.0579 -179.6251 -178.9788 0.3381 -1.0575 179.6257 178.9788 -0.3381 -60.014 60.0434 -179.9851 178.6169 -61.3257 58.6457 61.3553 -178.5873 -58.6158 -0.0006 179.9971 -179.997 0.0006 0.0006 -179.9969 179.9971 -0.0005 0.0 179.9976 -179.9976 -0.0001</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="83">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">184</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">192</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">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 9870 NPrTT= 51159 LenC2= 8499 LenP2D= 27863.</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= 216 RedAO= T EigKep= 2.92D-04 NBF= 216</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216</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 6 out of a maximum of 184</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="90">0.00444 0.00497 0.00889 0.00961 0.01245 0.01452 0.01473 0.01567 0.01654 0.01715 0.01778 0.01913 0.01944 0.02012 0.02066 0.02069 0.02113 0.02132 0.02178 0.02189 0.02204 0.02250 0.02270 0.02365 0.04123 0.04856 0.05333 0.05551 0.05684 0.09572 0.12810 0.14070 0.15359 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16015 0.16137 0.21740 0.22000 0.22000 0.22235 0.22492 0.22777 0.24524 0.24924 0.25000 0.25000 0.25000 0.25002 0.25087 0.26659 0.29583 0.30246 0.30481 0.32018 0.32077 0.32636 0.33183 0.33413 0.33851 0.33902 0.33918 0.34212 0.34230 0.34330 0.34874 0.34878 0.34887 0.34899 0.34938 0.37512 0.37969 0.38321 0.41257 0.43012 0.44340 0.44752 0.45840 0.47336 0.47370 0.49272 0.51523 0.53660 0.66142 0.98521</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.38982888D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00076821 0.00000028</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000025 0.00000022</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="174">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="174">2.41450 2.41450 2.81168 2.62922 2.62923 2.67680 2.79230 2.79228 2.74161 2.74161 2.67950 2.84785 2.65350 2.84786 2.65350 2.61284 2.06670 2.61284 2.06669 2.91420 2.08730 2.08730 2.06606 2.06606 2.68160 2.06876 2.68160 2.06876 2.68189 2.07092 2.07092 2.08599 2.08598 2.08736 2.10364 2.10361 2.07347 2.19307 2.19303 1.89708 2.13322 2.13325 2.01671 1.90315 2.11583 2.26421 1.90315 2.11583 2.26421 2.24733 2.17516 1.86070 2.24730 2.17518 1.86070 2.11173 2.06963 2.10182 2.11173 2.06963 2.10183 1.96293 1.88317 1.88319 1.92952 1.92954 1.87231 2.12635 2.02357 2.13326 2.12635 2.02356 2.13326 2.05839 2.10160 2.12320 2.05839 2.10159 2.12320 2.10897 2.09083 2.08339 2.10897 2.09083 2.08338 1.93968 1.93964 1.91932 1.88634 1.88862 1.88863 1.53301 -2.61749 -0.59971 -1.53242 0.60027 2.61805 -3.07456 0.07288 -0.00784 3.13961 3.07454 -0.07291 0.00781 -3.13963 3.13933 0.00163 -0.00178 -3.13948 0.00063 3.14154 -3.14138 -0.00047 -0.00059 -3.14152 3.14142 0.00049 -3.14154 -0.00205 -0.00360 3.13589 3.14152 0.00206 0.00358 -3.13588 0.00003 -3.14151 3.14155 0.00001 3.14121 0.00027 -0.00029 -3.14123 0.00003 -3.14156 3.14152 -0.00006 -3.14128 -0.00032 0.00025 3.14121 -0.00003 3.14157 -3.14156 0.00004 0.00592 3.14129 -3.13353 0.00184 -0.00587 -3.14124 3.13354 -0.00183 -1.05093 1.05056 3.14140 3.12602 -1.05569 1.03516 1.05535 -3.12635 -1.03551 -0.00004 -3.14143 3.14155 0.00015 0.00002 3.14142 -3.14158 -0.00018 0.00002 -3.14139 3.14141 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="174">-0.00017 -0.00017 0.00004 0.00000 0.00000 0.00000 0.00006 0.00007 0.00008 0.00008 0.00003 0.00006 -0.00001 0.00005 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00009 -0.00002 -0.00002 -0.00001 -0.00001 0.00008 0.00002 0.00008 0.00002 -0.00002 0.00002 0.00002 0.00004 0.00004 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00002 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00004 0.00002 0.00002 -0.00004 0.00002 0.00002 -0.00001 -0.00002 0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="174">-0.00022 -0.00022 -0.00006 0.00001 0.00001 -0.00002 0.00023 0.00023 0.00013 0.00013 -0.00016 0.00024 0.00005 0.00024 0.00005 0.00001 -0.00006 0.00001 -0.00006 -0.00009 -0.00004 -0.00004 0.00000 0.00000 0.00015 0.00004 0.00015 0.00004 0.00003 0.00004 0.00004 0.00007 0.00007 0.00004 0.00008 0.00008 -0.00015 -0.00007 -0.00007 0.00014 0.00006 0.00006 -0.00012 0.00011 0.00002 -0.00013 0.00011 0.00002 -0.00013 0.00001 0.00017 -0.00018 0.00002 0.00016 -0.00018 0.00002 0.00015 -0.00017 0.00002 0.00015 -0.00017 0.00010 -0.00005 -0.00005 0.00002 0.00002 -0.00004 0.00012 -0.00010 -0.00002 0.00012 -0.00010 -0.00002 0.00003 0.00012 -0.00015 0.00003 0.00012 -0.00015 -0.00004 -0.00011 0.00015 -0.00004 -0.00011 0.00015 -0.00002 -0.00002 -0.00003 0.00004 0.00001 0.00002 0.00009 0.00014 0.00004 -0.00014 -0.00009 -0.00019 -0.00012 -0.00005 0.00011 0.00019 0.00012 0.00005 -0.00011 -0.00019 0.00002 0.00005 -0.00006 -0.00003 -0.00004 0.00024 0.00003 0.00031 0.00004 -0.00024 -0.00003 -0.00031 0.00005 -0.00009 0.00002 -0.00012 -0.00005 0.00009 -0.00002 0.00011 0.00000 0.00001 -0.00001 0.00000 0.00007 -0.00019 0.00008 -0.00018 -0.00001 0.00000 -0.00002 -0.00001 -0.00007 0.00019 -0.00008 0.00018 0.00000 0.00000 0.00002 0.00001 -0.00007 -0.00015 0.00007 -0.00001 0.00007 0.00015 -0.00007 0.00001 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00004 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="174">-0.00015 -0.00015 0.00014 0.00001 0.00000 -0.00008 0.00000 0.00001 0.00009 0.00009 0.00023 -0.00001 -0.00011 -0.00001 -0.00010 -0.00004 0.00005 -0.00004 0.00005 -0.00023 0.00000 0.00000 -0.00004 -0.00004 0.00005 0.00002 0.00005 0.00002 -0.00011 0.00000 0.00000 0.00004 0.00004 0.00001 -0.00005 -0.00006 0.00011 -0.00002 0.00006 -0.00004 0.00004 -0.00003 0.00000 -0.00005 -0.00005 0.00011 -0.00005 -0.00005 0.00011 -0.00002 -0.00005 0.00007 0.00001 -0.00007 0.00007 0.00000 -0.00026 0.00026 0.00001 -0.00027 0.00026 -0.00009 0.00012 0.00011 0.00000 0.00000 -0.00013 -0.00005 -0.00008 0.00014 -0.00006 -0.00008 0.00014 0.00007 -0.00010 0.00003 0.00007 -0.00010 0.00003 -0.00001 0.00009 -0.00008 -0.00001 0.00009 -0.00008 0.00000 0.00000 0.00020 -0.00009 -0.00006 -0.00006 0.00006 0.00008 0.00004 0.00013 0.00016 0.00012 -0.00042 0.00003 -0.00051 -0.00005 0.00042 -0.00003 0.00051 0.00005 0.00025 0.00014 -0.00013 -0.00024 0.00043 0.00024 0.00075 0.00056 -0.00043 -0.00024 -0.00075 -0.00056 0.00006 -0.00040 0.00016 -0.00030 -0.00006 0.00040 -0.00016 0.00030 0.00000 0.00004 -0.00005 0.00000 -0.00053 -0.00034 -0.00048 -0.00029 -0.00002 0.00000 -0.00007 -0.00006 0.00053 0.00035 0.00048 0.00030 0.00002 0.00000 0.00008 0.00006 0.00017 -0.00031 0.00065 0.00016 -0.00017 0.00031 -0.00064 -0.00015 0.00005 -0.00007 -0.00001 -0.00004 -0.00016 -0.00010 0.00013 0.00001 0.00007 0.00002 0.00003 0.00000 0.00001 -0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="174">-0.00037 -0.00036 0.00008 0.00002 0.00002 -0.00010 0.00023 0.00025 0.00023 0.00022 0.00008 0.00023 -0.00006 0.00023 -0.00006 -0.00003 -0.00002 -0.00004 -0.00002 -0.00032 -0.00003 -0.00004 -0.00003 -0.00003 0.00020 0.00005 0.00020 0.00005 -0.00009 0.00004 0.00004 0.00011 0.00011 0.00005 0.00003 0.00002 -0.00004 -0.00009 -0.00001 0.00010 0.00010 0.00003 -0.00012 0.00006 -0.00004 -0.00002 0.00006 -0.00004 -0.00002 -0.00001 0.00012 -0.00011 0.00002 0.00009 -0.00012 0.00002 -0.00011 0.00009 0.00002 -0.00011 0.00009 0.00002 0.00007 0.00006 0.00002 0.00001 -0.00018 0.00006 -0.00018 0.00012 0.00006 -0.00018 0.00012 0.00010 0.00002 -0.00012 0.00010 0.00003 -0.00012 -0.00006 -0.00001 0.00007 -0.00006 -0.00001 0.00007 -0.00002 -0.00002 0.00017 -0.00006 -0.00004 -0.00005 0.00015 0.00022 0.00008 0.00000 0.00007 -0.00007 -0.00055 -0.00002 -0.00040 0.00013 0.00055 0.00001 0.00040 -0.00014 0.00027 0.00019 -0.00019 -0.00026 0.00039 0.00048 0.00079 0.00087 -0.00039 -0.00048 -0.00078 -0.00087 0.00011 -0.00049 0.00018 -0.00042 -0.00011 0.00049 -0.00018 0.00042 0.00000 0.00005 -0.00006 0.00000 -0.00046 -0.00053 -0.00040 -0.00047 -0.00003 0.00000 -0.00009 -0.00006 0.00046 0.00054 0.00040 0.00048 0.00003 0.00000 0.00009 0.00007 0.00011 -0.00046 0.00072 0.00015 -0.00011 0.00046 -0.00072 -0.00015 0.00005 -0.00005 0.00000 -0.00006 -0.00015 -0.00011 0.00014 0.00005 0.00009 0.00003 0.00003 0.00000 0.00001 -0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="174">2.41414 2.41414 2.81176 2.62924 2.62925 2.67669 2.79252 2.79253 2.74183 2.74183 2.67958 2.84809 2.65345 2.84809 2.65345 2.61281 2.06668 2.61280 2.06668 2.91388 2.08727 2.08726 2.06602 2.06602 2.68180 2.06881 2.68180 2.06881 2.68180 2.07096 2.07096 2.08610 2.08609 2.08740 2.10367 2.10363 2.07343 2.19298 2.19302 1.89719 2.13332 2.13327 2.01659 1.90321 2.11579 2.26418 1.90321 2.11579 2.26418 2.24732 2.17528 1.86059 2.24733 2.17527 1.86058 2.11175 2.06952 2.10191 2.11175 2.06952 2.10191 1.96294 1.88324 1.88325 1.92953 1.92955 1.87214 2.12641 2.02338 2.13338 2.12641 2.02338 2.13338 2.05848 2.10162 2.12308 2.05848 2.10162 2.12308 2.10891 2.09082 2.08346 2.10891 2.09082 2.08346 1.93966 1.93962 1.91950 1.88628 1.88858 1.88858 1.53316 -2.61727 -0.59963 -1.53242 0.60034 2.61797 -3.07511 0.07287 -0.00823 3.13974 3.07509 -0.07289 0.00821 -3.13977 3.13960 0.00183 -0.00197 -3.13974 0.00102 -3.14117 -3.14059 0.00040 -0.00098 3.14119 3.14063 -0.00038 -3.14143 -0.00254 -0.00342 3.13547 3.14141 0.00255 0.00340 -3.13546 0.00003 -3.14145 3.14149 0.00001 3.14076 -0.00026 -0.00069 3.14148 0.00000 -3.14155 3.14143 -0.00013 -3.14083 0.00021 0.00065 -3.14150 0.00000 3.14157 -3.14146 0.00011 0.00603 3.14083 -3.13281 0.00199 -0.00598 -3.14078 3.13283 -0.00197 -1.05088 1.05051 3.14140 3.12596 -1.05584 1.03505 1.05550 -3.12630 -1.03541 -0.00001 -3.14140 3.14154 0.00016 -0.00001 3.14139 -3.14158 -0.00018 0.00002 -3.14138 3.14140 0.00000</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">0.000171 0.000028 0.003289 0.000768</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.648822e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="34">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 10 10 11 11 12 12 12 13 14 15 15 16 16 17 17 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">8 9 12 13 14 5 8 9 10 11 7 8 15 9 16 13 20 14 21 19 22 23 24 25 17 26 18 27 18 28 29 30 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.2777 1.2777 1.4879 1.3913 1.3913 1.4165 1.4776 1.4776 1.4508 1.4508 1.4179 1.507 1.4042 1.507 1.4042 1.3827 1.0936 1.3827 1.0936 1.5421 1.1046 1.1045 1.0933 1.0933 1.419 1.0947 1.419 1.0947 1.4192 1.0959 1.0959 1.1039 1.1039 1.1046</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="57">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">12 12 13 5 5 8 4 4 10 7 7 8 6 6 9 1 1 4 2 2 4 5 5 13 5 5 14 3 3 3 19 19 22 3 3 10 3 3 11 6 6 17 7 7 18 15 15 18 16 16 17 12 12 12 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">13 14 14 8 9 9 10 11 11 8 15 15 9 16 16 4 6 6 4 7 7 13 20 20 14 21 21 19 22 23 22 23 23 10 24 24 11 25 25 17 26 26 18 27 27 18 28 28 17 29 29 30 31 32 31 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="57">120.5299 120.5281 118.8012 125.6538 125.6514 108.6947 122.2244 122.226 115.5492 109.0426 121.2279 129.7295 109.0425 121.228 129.7295 128.7625 124.6275 106.6101 128.761 124.6288 106.6102 120.9932 118.5812 120.4255 120.9931 118.5811 120.4257 112.4673 107.8977 107.8987 110.5532 110.5542 107.2757 121.8306 115.9418 122.2267 121.8308 115.9414 122.2269 117.9369 120.4126 121.6505 117.937 120.4125 121.6505 120.8351 119.7957 119.3692 120.835 119.7959 119.3691 111.1352 111.133 109.9692 108.0792 108.21 108.2103</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="82">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">13 13 13 14 14 14 12 12 14 14 12 12 13 13 8 8 9 9 5 5 9 9 5 5 8 8 4 4 11 11 4 4 10 10 8 8 15 15 7 7 15 15 7 7 8 8 6 6 16 16 6 6 9 9 5 5 20 20 5 5 21 21 3 3 3 22 22 22 23 23 23 6 6 26 26 7 7 27 27 15 15 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">12 12 12 12 12 12 13 13 13 13 14 14 14 14 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 7 7 7 7 8 8 8 8 15 15 15 15 9 9 9 9 16 16 16 16 13 13 13 13 14 14 14 14 19 19 19 19 19 19 19 19 19 17 17 17 17 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="82">19 22 23 19 22 23 10 24 10 24 11 25 11 25 10 11 10 11 1 6 1 6 2 7 2 7 13 20 13 20 14 21 14 21 9 16 9 16 1 4 1 4 17 26 17 26 2 4 2 4 18 27 18 27 3 24 3 24 3 25 3 25 30 31 32 30 31 32 30 31 32 18 28 18 28 17 29 17 29 16 29 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="82">87.835 -149.9711 -34.361 -87.801 34.3929 150.003 -176.1594 4.1759 -0.449 179.8863 176.1581 -4.1773 0.4476 -179.8878 179.8703 0.0936 -0.102 -179.8787 0.036 -180.0032 -179.9878 -0.027 -0.0339 180.0043 179.9899 0.0281 -179.997 -0.1173 -0.2063 179.6734 179.9956 0.1179 0.205 -179.6727 0.0019 -179.995 179.9974 0.0004 179.9783 0.0154 -0.0167 180.0205 0.0015 -179.998 179.9959 -0.0035 -179.9823 -0.0185 0.0143 -180.0219 -0.0017 179.9987 -179.9979 0.0025 0.3393 179.9829 -179.5382 0.1054 -0.3366 -179.9801 179.5389 -0.1046 -60.2136 60.1924 179.9888 179.1076 -60.4864 59.3101 60.4672 -179.1268 -59.3303 -0.0021 -179.9907 179.9973 0.0088 0.001 179.9903 -179.9994 -0.0101 0.0009 -179.9884 179.9895</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.802948"
                                 y3="-2.365846"
                                 z3="0.048629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.802533"
                                 y3="2.364675"
                                 z3="0.035565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.931016"
                                 y3="-0.00018"
                                 z3="0.281433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.287223"
                                 y3="-0.000555"
                                 z3="0.066995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.090427"
                                 y3="-0.000471"
                                 z3="0.130106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.566394"
                                 y3="-0.709344"
                                 z3="-0.032151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.566272"
                                 y3="0.708059"
                                 z3="-0.036075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.140117"
                                 y3="-1.200696"
                                 z3="0.031825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.139911"
                                 y3="1.199512"
                                 z3="0.025195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.864903"
                                 y3="1.219822"
                                 z3="0.161981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.864802"
                                 y3="-1.220644"
                                 z3="0.168636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.421354"
                                 y3="-0.00024"
                                 z3="0.280893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.227991"
                                 y3="1.206929"
                                 z3="0.223984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.227891"
                                 y3="-1.207526"
                                 z3="0.230572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.748325"
                                 y3="-1.422748"
                                 z3="-0.08206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.748079"
                                 y3="1.42138"
                                 z3="-0.089939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.957757"
                                 y3="-0.697329"
                                 z3="-0.137156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.957637"
                                 y3="0.695875"
                                 z3="-0.141016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.973946"
                                 y3="-0.004067"
                                 z3="-1.13976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.312456"
                                 y3="2.173441"
                                 z3="0.133652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.312284"
                                 y3="-2.174364"
                                 z3="0.145513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.785671"
                                 y3="-0.890021"
                                 z3="0.845494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.785741"
                                 y3="0.892521"
                                 z3="0.840724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.820066"
                                 y3="2.12818"
                                 z3="0.242313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.819888"
                                 y3="-2.128713"
                                 z3="0.253934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.746532"
                                 y3="-2.512175"
                                 z3="-0.07891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.746098"
                                 y3="2.510807"
                                 z3="-0.092827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.901062"
                                 y3="-1.24074"
                                 z3="-0.177012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.900848"
                                 y3="1.239219"
                                 z3="-0.183882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.650191"
                                 y3="0.875657"
                                 z3="-1.712398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.65054"
                                 y3="-0.887082"
                                 z3="-1.707507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-7.071869"
                                 y3="-0.003834"
                                 z3="-1.135952">
                              <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 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                        </bondArray>
                        <formula concise="C16H13NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">238.17669999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H13NO2/c1-2-17-9-7-11(8-10-17)14-15(18)12-5-3-4-6-13(12)16(14)19/h3-10H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,12,17,18,15,16,10,11,13,14,5,6,7,4,8,9,3,1,2/E:(3,4)(5,6)(7,8)(9,10)(12,13)(15,16)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:32O1O1NC3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;;s6;s1s4s6;s2s4s7;s5;s5;s3;s3s10;s3s11;s6;s7;s15;s16s17;s12;s10;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 4.730539 0.000000 5.297262 5.297120 0.000000 2.420932 2.420918 4.223686 0.000000 3.030925 3.030866 2.844617 1.379095 0.000000 2.420799 3.544769 6.543515 2.388898 3.728427 0.000000 3.544768 2.420802 6.543483 2.388895 3.728415 1.417408 0.000000 1.213070 3.581319 5.217273 1.472754 2.534862 1.509896 2.383668 0.000000 3.581323 1.213069 5.217204 1.472747 2.534832 2.383668 1.509896 2.400217 0.000000 4.470715 2.905492 2.402394 2.475881 1.445664 4.836917 4.465024 3.860828 3.007994 0.000000 2.905646 4.470671 2.402394 2.475916 1.445671 4.465114 4.836964 3.008098 3.860833 2.440475 0.000000 6.662730 6.662565 1.490338 5.712583 4.333551 8.025269 8.025231 6.675030 6.674952 3.761786 3.761788 0.000000 5.389243 4.197738 1.398090 3.720133 2.456788 6.108404 5.821511 4.991388 4.372430 1.364558 2.784683 2.504264 0.000000 4.197913 5.389153 1.398090 3.720156 2.456792 5.821593 6.108428 4.372533 4.991363 2.784683 1.364558 2.504267 2.414464 0.000000 3.095442 4.799594 7.818446 3.744873 5.047911 1.381447 2.437150 2.620119 3.700213 6.208950 5.622356 9.286457 7.461759 6.986533 0.000000 4.799591 3.095448 7.818392 3.744870 5.047893 2.437151 1.381447 3.700213 2.620119 5.622247 6.208992 9.286389 6.986422 7.461771 2.844139 0.000000 4.481172 5.164454 8.925890 4.726633 6.094060 2.393697 2.775704 3.854388 4.266182 7.093211 6.849429 10.410891 8.412080 8.209772 1.411380 2.440180 0.000000 5.164450 4.481179 8.925867 4.726632 6.094053 2.775704 2.393697 4.266183 3.854388 6.849334 7.093279 10.410862 8.209684 8.412127 2.440179 1.411381 1.393209 0.000000 7.274377 7.274132 2.488648 6.376402 5.045922 8.640696 8.640635 7.308517 7.308398 4.480700 4.480739 1.524345 3.296449 3.296504 9.882001 9.881892 10.999453 10.999405 0.000000 5.008721 2.125881 3.406365 2.699940 2.185224 4.835640 4.149781 4.172563 2.640910 1.102447 3.438913 4.650765 2.147459 3.887058 6.212134 5.120996 6.901466 6.447690 5.300246 0.000000 2.126090 5.008734 3.406363 2.700006 2.185239 4.149939 4.835756 2.641065 4.172622 3.438918 1.102448 4.650763 3.887060 2.147455 5.121180 6.212253 6.447864 6.901614 5.300303 4.347821 0.000000 6.798746 7.392798 2.133009 6.186861 4.832018 8.399994 8.549034 6.980338 7.280297 4.504559 3.992576 1.114994 3.365294 2.649750 9.593812 9.854441 10.789994 10.904446 2.182108 5.468196 4.706453 0.000000 7.392915 6.798593 2.133009 6.186852 4.832017 8.549037 8.399936 7.280342 6.980257 3.992592 4.504546 1.114994 2.649775 3.365276 9.854462 9.593724 10.904431 10.789933 2.182111 4.706483 5.468173 1.782548 0.000000 6.450275 4.633260 2.131609 4.629479 3.463333 6.993836 6.548248 5.977385 5.050835 2.157366 3.878545 2.663791 1.095259 3.387882 8.366292 7.608336 9.229175 8.902051 3.331036 2.510371 4.980986 3.651981 2.397671 0.000000 4.633465 6.450194 2.131609 4.629510 3.463337 6.548362 6.993884 5.050960 5.977375 3.878545 2.157366 2.663798 3.387882 1.095259 7.608490 8.366333 8.902183 9.229259 3.331136 4.980985 2.510362 2.397625 3.651952 4.256909 0.000000 2.949977 5.697710 8.086081 4.277422 5.454220 2.155252 3.429979 2.919870 4.536731 6.743444 5.763367 9.512592 7.909959 7.102145 1.089433 3.933571 2.182687 3.429609 10.094736 6.898807 5.075047 9.713331 10.163755 8.881975 7.583439 0.000000 5.697709 2.949985 8.085988 4.277417 5.454190 3.429979 2.155252 4.536731 2.919869 5.763237 6.743463 9.512476 7.101999 7.909937 3.933570 1.089433 3.429609 2.182688 10.094549 5.074847 6.898903 10.163695 9.713203 7.583242 8.881978 5.023001 0.000000 5.225662 6.248136 9.920631 5.754371 7.107285 3.379849 3.865036 4.765691 5.353903 8.153496 7.773578 11.399369 9.459994 9.138108 2.162503 3.424880 1.089361 2.154489 11.977982 7.986738 7.280662 11.736620 11.923420 10.296882 9.770930 2.503631 4.327246 0.000000 6.248131 5.225670 9.920594 5.754369 7.107274 3.865036 3.379848 5.353903 4.765691 7.773473 8.153558 11.399322 9.138003 9.460032 3.424878 2.162504 2.154489 1.089361 11.977904 7.280478 7.986884 11.923423 11.736540 9.770776 10.296959 4.327245 2.503632 2.479969 0.000000 7.433139 6.849102 2.774530 6.259942 4.995385 8.535088 8.387396 7.311760 7.016381 4.237942 4.718256 2.189240 3.118713 3.739294 9.811869 9.552888 10.839014 10.725091 1.098474 4.889590 5.618888 3.111075 2.556773 2.956191 4.030225 10.121467 9.674036 11.843479 11.657403 0.000000 6.849691 7.433329 2.774750 6.260337 4.995751 8.387873 8.535465 7.016883 7.312069 4.718588 4.238277 2.189235 3.739557 3.118984 9.553412 9.812215 10.725576 10.839422 1.098473 5.619221 4.889912 2.556576 3.111069 4.030414 2.956380 9.674617 10.121741 11.657916 11.843866 1.762746 0.000000 8.306327 8.305931 3.445860 7.456764 6.113965 9.726882 9.726782 8.380507 8.380312 5.504040 5.504191 2.175238 4.253325 4.253520 10.963604 10.963423 12.090923 12.090844 1.097930 6.286753 6.286984 2.523046 2.522861 4.125448 4.125806 11.155578 11.155265 13.066998 13.066867 1.768322 1.768326 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1933591 0.1789408 0.1584744</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="61">-9.96603 -9.96342 -9.96340 -9.93301 -9.91733 -9.91233 -9.91231 -9.90442 -9.90404 -9.90116 -9.90114 -9.89920 -9.89891 -9.88167 -0.95938 -0.95591 -0.92671 -0.79262 -0.77732 -0.73596 -0.72513 -0.71331 -0.68019 -0.66054 -0.61559 -0.60079 -0.58550 -0.56480 -0.54090 -0.50609 -0.50076 -0.48532 -0.46743 -0.45073 -0.42775 -0.42620 -0.42142 -0.41643 -0.40457 -0.39709 -0.38594 -0.38329 -0.38175 -0.36379 -0.36081 -0.35590 -0.34828 -0.34261 -0.34052 -0.33271 -0.32324 -0.31733 -0.31627 -0.30143 -0.28187 -0.26312 -0.22777 -0.22742 -0.19763 -0.17799 -0.17508</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="150">-0.08818 -0.07867 -0.05509 -0.02931 0.01526 0.04534 0.05233 0.06380 0.07354 0.08854 0.09727 0.11322 0.12306 0.12531 0.13079 0.13234 0.13769 0.13981 0.14302 0.15235 0.15958 0.16333 0.17360 0.18452 0.18956 0.19890 0.20358 0.21322 0.22248 0.22842 0.23003 0.23580 0.24432 0.26113 0.26457 0.26638 0.26780 0.27462 0.28638 0.29203 0.29897 0.30159 0.31072 0.32241 0.32485 0.32875 0.33125 0.34873 0.34919 0.35419 0.35425 0.36376 0.36806 0.38137 0.38198 0.39245 0.39582 0.40259 0.40283 0.40554 0.41962 0.42763 0.43185 0.44500 0.45489 0.46085 0.46647 0.46724 0.47126 0.47473 0.48578 0.49426 0.52081 0.53521 0.53547 0.55523 0.56047 0.56602 0.59240 0.59264 0.61843 0.62195 0.64007 0.65631 0.65981 0.67471 0.70373 0.73527 0.73755 0.80100 0.80123 0.80154 0.82550 0.83698 0.84071 0.86509 0.86591 0.88117 0.88593 0.89484 0.90838 0.94917 0.95239 0.96693 1.00331 1.00943 1.01474 1.02362 1.03586 1.04142 1.05816 1.06949 1.08278 1.08665 1.09353 1.14137 1.16610 1.17644 1.18856 1.20414 1.24724 1.25360 1.27698 1.28304 1.31312 1.36515 1.43194 1.47146 1.47648 1.72289 1.81298 22.26713 22.43591 22.47697 22.50795 22.50877 22.55270 22.59754 22.59754 22.64437 22.67088 22.72041 22.72372 22.73068 22.73471 22.82217 22.82345 31.44470 41.57234 41.61000</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="216">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                            size="216">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  H  1S|2S|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="216">1.13239 0.85927 0.96708 0.84529 1.31863 1.10685 0.99443 0.39872 0.21434 0.36161 1.13239 0.85927 0.96708 0.84529 1.31860 1.10684 0.99446 0.39870 0.21434 0.36164 1.15920 0.83110 0.83238 0.68271 0.97424 0.98701 1.11671 0.06749 0.03757 0.39619 1.17414 0.81384 0.73252 0.47075 0.91333 0.89930 0.86374 -0.09683 -0.05373 0.28785 1.17438 0.81373 0.76145 0.43972 0.95586 0.91473 0.73389 -0.12269 -0.19477 0.20198 1.17434 0.81367 0.75504 0.45593 0.92882 0.92761 0.76283 -0.05674 -0.29628 0.22454 1.17434 0.81367 0.75504 0.45593 0.92881 0.92761 0.76284 -0.05675 -0.29629 0.22455 1.17448 0.81359 0.78509 0.31407 0.93015 0.89050 0.70858 0.25480 0.13730 0.16876 1.17448 0.81359 0.78508 0.31407 0.93014 0.89050 0.70859 0.25475 0.13729 0.16882 1.17430 0.81394 0.74724 0.58447 0.92184 0.96240 0.75678 -0.02185 0.16070 0.22029 1.17430 0.81394 0.74724 0.58446 0.92184 0.96241 0.75677 -0.02183 0.16070 0.22028 1.17433 0.81428 0.73674 0.63528 0.74152 0.96733 0.92073 0.05414 0.19746 0.10494 1.17438 0.81407 0.75980 0.48404 0.94962 0.85284 0.79488 0.07005 0.07367 0.23747 1.17438 0.81407 0.75980 0.48403 0.94961 0.85280 0.79493 0.07004 0.07363 0.23752 1.17434 0.81398 0.75255 0.55746 0.92278 0.96235 0.74716 0.05918 0.22024 0.22211 1.17434 0.81398 0.75255 0.55746 0.92278 0.96235 0.74717 0.05919 0.22024 0.22210 1.17440 0.81411 0.75755 0.51171 0.93777 0.92662 0.75011 0.11948 -0.00708 0.24294 1.17440 0.81411 0.75755 0.51171 0.93777 0.92662 0.75011 0.11945 -0.00709 0.24298 1.17421 0.81439 0.72767 0.66894 0.92529 0.93724 0.86536 0.20070 0.23730 0.11102 0.49679 0.19978 0.49679 0.19979 0.50970 0.26450 0.50970 0.26450 0.51355 0.23658 0.51355 0.23658 0.51577 0.20692 0.51577 0.20692 0.51880 0.24780 0.51880 0.24779 0.51139 0.24902 0.51140 0.24903 0.51041 0.25894</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-7.0448 -0.0003 -0.0318</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.0449</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-55.4348 -115.9365 -113.3185</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0059 -1.1734 0.0074</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">39.4618 -21.0399 -18.4219 0.0059 -1.1734 0.0074</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-103.7690 0.2611 3.4379 -6.6772 0.0369 0.3838 1.3299 0.0802 1.7762 0.0218</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5908.6579 -1158.1782 -211.8912 -0.2226 -60.0745 -0.2795 1.3466 -12.7102 1.2622 -1293.8243 -1371.4159 -223.1539 -0.2151 -18.0568 -0.0057</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="0.827051"
                                 y3="-2.431906"
                                 z3="0.055746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.82672"
                                 y3="2.430836"
                                 z3="0.042568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.966235"
                                 y3="-0.000064"
                                 z3="0.279602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.30948"
                                 y3="-0.000494"
                                 z3="0.07328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.105485"
                                 y3="-0.000372"
                                 z3="0.139197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.592859"
                                 y3="-0.709609"
                                 z3="-0.031072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.592771"
                                 y3="0.708319"
                                 z3="-0.034953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.169894"
                                 y3="-1.201209"
                                 z3="0.036755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.169742"
                                 y3="1.200104"
                                 z3="0.030229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.878198"
                                 y3="1.227018"
                                 z3="0.174339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.878143"
                                 y3="-1.227595"
                                 z3="0.180835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.454017"
                                 y3="-0.000167"
                                 z3="0.262852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.259036"
                                 y3="1.197428"
                                 z3="0.238749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.258978"
                                 y3="-1.197725"
                                 z3="0.245115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.792317"
                                 y3="-1.437671"
                                 z3="-0.08521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.792137"
                                 y3="1.436225"
                                 z3="-0.093086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.009397"
                                 y3="-0.710396"
                                 z3="-0.144128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.009308"
                                 y3="0.708791"
                                 z3="-0.148027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-6.02727"
                                 y3="-0.004417"
                                 z3="-1.168763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.345182"
                                 y3="2.181695"
                                 z3="0.150811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.345081"
                                 y3="-2.182356"
                                 z3="0.162371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.799718"
                                 y3="-0.888026"
                                 z3="0.821633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.799799"
                                 y3="0.890925"
                                 z3="0.816403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.861091"
                                 y3="2.109619"
                                 z3="0.266439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.860993"
                                 y3="-2.10978"
                                 z3="0.277678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.776822"
                                 y3="-2.532297"
                                 z3="-0.081518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.776503"
                                 y3="2.530852"
                                 z3="-0.095375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.963417"
                                 y3="-1.247917"
                                 z3="-0.187456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.963261"
                                 y3="1.246184"
                                 z3="-0.194311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.700435"
                                 y3="0.887513"
                                 z3="-1.731026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.700043"
                                 y3="-0.899451"
                                 z3="-1.725835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-7.131273"
                                 y3="-0.004553"
                                 z3="-1.133044">
                              <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 a12" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                        </bondArray>
                        <formula concise="C16H13NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">238.17669999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H13NO2/c1-2-17-9-7-11(8-10-17)14-15(18)12-5-3-4-6-13(12)16(14)19/h3-10H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,12,17,18,15,16,10,11,13,14,5,6,7,4,8,9,3,1,2/E:(3,4)(5,6)(7,8)(9,10)(12,13)(15,16)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:32O1O1NC3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;;s6;s1s4s6;s2s4s7;s5;s5;s3;s3s10;s3s11;s6;s7;s15;s16s17;s12;s10;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 4.862759 0.000000 5.379549 5.379394 0.000000 2.485951 2.485929 4.280690 0.000000 3.107091 3.107012 2.864193 1.416499 0.000000 2.468183 3.603756 6.604672 2.393231 3.769583 0.000000 3.603749 2.468199 6.604643 2.393230 3.769571 1.417933 0.000000 1.277700 3.648225 5.280297 1.477621 2.574850 1.507017 2.382439 0.000000 3.648230 1.277700 5.280232 1.477613 2.574816 2.382440 1.507021 2.401321 0.000000 4.551940 2.963634 2.424192 2.510564 1.450795 4.876789 4.505820 3.899497 3.051464 0.000000 2.963796 4.551870 2.424193 2.510586 1.450797 4.505894 4.876823 3.051554 3.899489 2.454622 0.000000 6.738550 6.738394 1.487876 5.766613 4.350289 8.083434 8.083405 6.735711 6.735647 3.781573 3.781557 0.000000 5.468241 4.272375 1.391325 3.767851 2.466256 6.160704 5.878587 5.040802 4.433686 1.382656 2.791229 2.500550 0.000000 4.272551 5.468127 1.391328 3.767862 2.466254 5.878651 6.160715 4.433772 5.040767 2.791226 1.382653 2.500530 2.395162 0.000000 3.130683 4.876109 7.899046 3.771042 5.109271 1.404174 2.459006 2.635886 3.721435 6.270780 5.680584 9.363880 7.534606 7.063105 0.000000 4.876097 3.130710 7.898997 3.771039 5.109253 2.459006 1.404174 3.721434 2.635889 5.680491 6.270809 9.363827 7.063015 7.534607 2.873906 0.000000 4.527203 5.234212 9.013661 4.758198 6.162483 2.419181 2.804417 3.874971 4.292244 7.161980 6.914572 10.495384 8.494315 8.291866 1.419043 2.468260 0.000000 5.234194 4.527229 9.013641 4.758198 6.162476 2.804419 2.419182 4.292243 3.874975 6.914494 7.162034 10.495361 8.291796 8.494347 2.468261 1.419044 1.419193 0.000000 7.373862 7.373938 2.519057 6.457328 5.092617 8.723432 8.723452 7.394914 7.394961 4.531573 4.531317 1.542128 3.329961 3.329636 9.982615 9.982649 11.106588 11.106603 0.000000 5.100289 2.188824 3.412708 2.739683 2.195223 4.888853 4.208660 4.216948 2.702389 1.093648 3.450827 4.653557 2.153916 3.884841 6.288832 5.196851 6.987979 6.529801 5.333133 0.000000 2.189018 5.100256 3.412710 2.739714 2.195222 4.208774 4.888928 2.702504 4.216970 3.450825 1.093648 4.653536 3.884843 2.153915 5.196991 6.288910 6.529931 6.988086 5.332751 4.364066 0.000000 6.847204 7.451944 2.108064 6.218524 4.825916 8.437670 8.585797 7.020655 7.318468 4.502301 3.988066 1.104554 3.338253 2.623669 9.650472 9.911736 10.853626 10.969280 2.189571 5.451245 4.685478 0.000000 7.452177 6.846964 2.108074 6.218533 4.825930 8.585839 8.437618 7.318572 7.020554 3.988002 4.502384 1.104549 2.623567 3.338353 9.911809 9.650376 10.969302 10.853576 2.189581 4.685372 5.451361 1.778959 0.000000 6.530583 4.704134 2.112343 4.677985 3.472984 7.049116 6.611113 6.027034 5.117841 2.172402 3.882835 2.643600 1.093311 3.361774 8.442842 7.691204 9.317007 8.989888 3.349819 2.519596 4.976162 3.612809 2.355051 0.000000 4.704336 6.530477 2.112341 4.678003 3.472983 6.611204 7.049148 5.117946 6.027011 3.882832 2.172401 2.643560 3.361770 1.093310 7.691332 8.442868 8.989996 9.317072 3.349254 4.976159 2.519599 2.355254 3.612952 4.219415 0.000000 2.954670 5.775048 8.154603 4.296098 5.504206 2.174053 3.450469 2.929482 4.554138 6.795378 5.809450 9.578030 7.969738 7.168700 1.094742 3.968568 2.200564 3.468155 10.182952 6.964957 5.139634 9.758556 10.209623 8.944617 7.657922 0.000000 5.775039 2.954699 8.154516 4.296092 5.504173 3.450469 2.174052 4.554135 2.929482 5.809335 6.795384 9.577937 7.168575 7.969706 3.968568 1.094742 3.468154 2.200565 10.183011 5.139472 6.965012 10.209487 9.758395 7.657753 8.944607 5.063168 0.000000 5.276669 6.322324 10.018646 5.795779 7.185572 3.416854 3.900175 4.798991 5.386976 8.230864 7.850230 11.494235 9.550655 9.232671 2.181773 3.453690 1.095883 2.177288 12.094868 8.080364 7.376293 11.811821 11.998151 10.392306 9.873104 2.538119 4.366940 0.000000 6.322304 5.276700 10.018614 5.795779 7.185562 3.900177 3.416855 5.386974 4.798996 7.850143 8.230914 11.494199 9.232588 9.550680 3.453690 2.181775 2.177287 1.095883 12.094891 7.376153 8.080469 11.998111 11.811746 9.872978 10.392365 4.366939 2.538124 2.494110 0.000000 7.537849 6.937668 2.799619 6.337440 5.039805 8.615066 8.466761 7.395216 7.099230 4.284294 4.768522 2.196417 3.152220 3.770154 9.910980 9.648464 10.944042 10.827577 1.103857 4.917768 5.654923 3.111023 2.549369 2.977684 4.049963 10.209524 9.756447 11.957763 11.769959 0.000000 6.937247 7.537685 2.799422 6.337136 5.039509 8.466433 8.614799 7.098859 7.394987 4.768546 4.283688 2.196388 3.770280 3.151572 9.648120 9.910738 10.827264 10.943771 1.103854 5.655093 4.916997 2.549443 3.111009 4.050359 2.976754 9.756071 10.209324 11.769636 11.957507 1.786972 0.000000 8.404771 8.404930 3.465986 7.537907 6.158631 9.811738 9.811780 8.468163 8.468250 5.551650 5.551350 2.182140 4.280280 4.279912 11.066915 11.066989 12.201313 12.201346 1.104581 6.317184 6.316720 2.524743 2.524886 4.137919 4.137251 11.246410 11.246538 13.187532 13.187585 1.789040 1.789040 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1582528 0.1754946 0.1552608</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= 206 206 206 207 207 MxSgAt= 32 MxSgA2= 32.</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 9870 NPrTT= 51159 LenC2= 8461 LenP2D= 27701.</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= 216 RedAO= T EigKep= 2.96D-04 NBF= 216</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216</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= 206 206 207 207 207 MxSgAt= 32 MxSgA2= 32.</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">-821.292795371445</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.010096084553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.282699286893</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.460782207608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.450686123055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.599599565034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.138817357427</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.622740271363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023140706328</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.630803183390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008062912028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.631225943703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000422760312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.631253077938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027134235</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.631270210223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017132285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.631272414318</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002204095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.631231952201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000040462117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.631232346476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000394275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.631232191114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000155362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.631232420162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000229048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.631232440383</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.631232441004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000620</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.631232441102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.631232441104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.631232441116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-821.631232441</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.184553380553e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.490220866817e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.562372077890e+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=279904988.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      161174 IEndB=      161174 NGot=   939524096 MDV=   664728157</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   664728157 LenY=   664681060</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=  23436 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">-2.77163098e+00 -1.35983898e-04 -1.25137780e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="32">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="32">8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022308951 -0.087328215 0.001158183</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022320930 0.087335798 0.000676393</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007073037 0.000001873 0.001883894</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022898681 -0.000003956 -0.000868261</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024964801 -0.000001704 0.001337937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013166967 0.010051756 0.000528107</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013163737 -0.010051023 0.000581507</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024705374 0.075911688 -0.001199517</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024723065 -0.075916097 -0.000782582</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016947469 0.013077326 -0.001427386</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016955503 -0.013081196 -0.001358936</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001177678 0.000026262 0.009293109</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013833649 -0.006364063 0.002030602</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013833200 0.006372766 0.001995539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007778174 -0.010796202 -0.000315891</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007777552 0.010794639 -0.000376280</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005203742 -0.014105954 -0.000173264</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005200811 0.014106739 -0.000252527</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004546830 -0.000023379 -0.008162961</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004472962 -0.004383236 -0.000015670</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004471684 0.004383887 -0.000040900</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004241817 0.003964265 -0.003072075</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004243217 -0.003979446 -0.003052480</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001060993 -0.002619116 0.000466440</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001060477 0.002622665 0.000453707</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000551196 -0.003886684 0.000033639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000551819 0.003886987 0.000013474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004332449 -0.001563024 -0.000189113</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004332402 0.001562760 -0.000198163</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002033186 0.004117285 -0.000217569</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002033764 -0.004116814 -0.000195789</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004848292 0.000003411 0.001446833</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.087335798</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.018666638</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">-821.645999192104</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.646100057417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000100865313</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.646099237311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000820106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.646100443702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001206391</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.646111684838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011241136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.646112060786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000375949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.646111957387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000103400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.646112108961</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000151575</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.646112123105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.646112123486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000381</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.646112123541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.646112123575</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.646112123565</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000010</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">-821.646112124</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.176064229347e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.462702315599e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.549100769381e+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=279904988.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      161174 IEndB=      161174 NGot=   939524096 MDV=   664728157</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   664728157 LenY=   664681060</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=  23436 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="216">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="216">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="216">-18.731125 -18.731123 -14.092489 -9.979258 -9.971453 -9.971443 -9.966095 -9.966077 -9.941698 -9.923860 -9.919897 -9.919884 -9.909178 -9.908888 -9.905829 -9.905816 -9.905193 -9.904910 -9.892626 -0.935100 -0.921741 -0.916967 -0.788710 -0.776975 -0.735154 -0.727435 -0.714712 -0.676839 -0.658397 -0.618126 -0.607155 -0.586897 -0.567183 -0.541246 -0.507302 -0.500463 -0.486230 -0.469672 -0.450818 -0.432145 -0.429539 -0.419646 -0.418982 -0.403681 -0.397501 -0.387483 -0.379216 -0.374914 -0.366301 -0.356397 -0.356065 -0.348351 -0.344679 -0.333307 -0.329936 -0.315329 -0.312224 -0.311842 -0.299631 -0.280625 -0.264772 -0.225202 -0.224544 -0.194522 -0.179733 -0.176096 -0.093685 -0.088071 -0.062887 -0.034279 0.007713 0.037338 0.047206 0.060792 0.069404 0.088083 0.097595 0.111646 0.113654 0.121768 0.124374 0.129258 0.131654 0.136152 0.137191 0.149828 0.156194 0.159009 0.167838 0.177754 0.185528 0.193738 0.199483 0.209873 0.217398 0.223385 0.224700 0.232411 0.234545 0.259666 0.261011 0.265253 0.266296 0.267945 0.281847 0.289780 0.294789 0.303135 0.310405 0.320483 0.322922 0.324885 0.325243 0.333506 0.334598 0.348174 0.348899 0.359074 0.361509 0.376548 0.378413 0.386083 0.391137 0.398210 0.399121 0.401127 0.406595 0.409689 0.415658 0.438667 0.443189 0.449168 0.455368 0.458101 0.470281 0.471438 0.480906 0.484619 0.513119 0.513274 0.532846 0.536805 0.557189 0.561478 0.573033 0.582579 0.605705 0.607630 0.627962 0.643983 0.652061 0.653280 0.682502 0.717780 0.719871 0.789163 0.793373 0.796306 0.821918 0.835215 0.835635 0.854351 0.863694 0.875855 0.882015 0.889943 0.902629 0.944366 0.949454 0.961441 0.996911 1.003425 1.010413 1.020451 1.030405 1.042176 1.050545 1.068281 1.073036 1.084183 1.089873 1.133211 1.161061 1.182733 1.189468 1.196647 1.244801 1.245642 1.271047 1.275651 1.309576 1.358333 1.424947 1.460693 1.471708 1.714188 1.807035 22.262102 22.432445 22.475776 22.500453 22.501635 22.550499 22.585884 22.586797 22.631873 22.660576 22.703415 22.709422 22.720520 22.723146 22.795314 22.805576 31.437992 41.565220 41.607180</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-14T20:56:32.000+01:00</scalar>
               </property>
               <property>
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                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <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>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="216">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="216">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  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="216">1.13252 0.85918 0.97137 0.87208 1.31476 1.06295 0.99137 0.41880 0.24025 0.37837 1.13252 0.85918 0.97136 0.87209 1.31474 1.06294 0.99141 0.41878 0.24024 0.37840 1.15920 0.83108 0.83444 0.67527 0.97926 0.99292 1.10960 0.06389 0.03538 0.39338 1.17420 0.81388 0.73162 0.49115 0.89921 0.88884 0.86062 -0.10330 -0.10010 0.28970 1.17442 0.81377 0.76075 0.46498 0.94231 0.91083 0.72644 -0.12365 -0.18665 0.20597 1.17436 0.81370 0.75408 0.46941 0.92126 0.92348 0.76312 -0.06259 -0.29549 0.22577 1.17436 0.81370 0.75408 0.46941 0.92125 0.92347 0.76312 -0.06259 -0.29550 0.22578 1.17457 0.81364 0.78142 0.36707 0.91897 0.87084 0.69758 0.26196 0.11929 0.18568 1.17457 0.81364 0.78142 0.36707 0.91896 0.87084 0.69760 0.26193 0.11927 0.18574 1.17433 0.81395 0.74922 0.59127 0.91332 0.96385 0.75101 -0.01995 0.16050 0.21930 1.17433 0.81395 0.74922 0.59127 0.91332 0.96385 0.75100 -0.01993 0.16050 0.21929 1.17433 0.81427 0.73814 0.63304 0.73749 0.97397 0.92102 0.05266 0.19466 0.10819 1.17438 0.81409 0.76093 0.48109 0.94645 0.85408 0.79158 0.07465 0.07304 0.23849 1.17438 0.81409 0.76093 0.48108 0.94644 0.85404 0.79163 0.07462 0.07303 0.23852 1.17438 0.81401 0.75295 0.56681 0.91296 0.95784 0.74196 0.06231 0.21493 0.22389 1.17438 0.81401 0.75295 0.56681 0.91296 0.95784 0.74196 0.06232 0.21493 0.22389 1.17444 0.81414 0.75744 0.52504 0.93323 0.91615 0.74534 0.11511 -0.00467 0.24741 1.17444 0.81414 0.75744 0.52504 0.93323 0.91615 0.74535 0.11509 -0.00470 0.24745 1.17424 0.81441 0.72695 0.67772 0.92004 0.93493 0.85778 0.19635 0.23036 0.11297 0.49954 0.19170 0.49954 0.19171 0.51372 0.25815 0.51372 0.25816 0.51467 0.23729 0.51467 0.23728 0.51266 0.21039 0.51266 0.21039 0.51563 0.25454 0.51563 0.25454 0.50910 0.25487 0.50910 0.25486 0.50760 0.26292</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="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.241652 -0.241660 -0.074435 0.054198 0.310823 0.312922 0.312925 -0.191025 -0.191023 -0.316803 -0.316817 -0.347769 -0.208783 -0.208764 -0.422049 -0.422052 -0.223619 -0.223620 -0.645756 0.308760 0.308752 0.228129 0.228119 0.248040 0.248052 0.276949 0.276948 0.229834 0.229834 0.236031 0.236033 0.229481</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.01140743e+00 -1.20502452e-04 -8.56659073e-03</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">-7.6542 -0.0003 -0.0218</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.6543</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-51.8181 -117.7096 -113.9662</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0051 -1.3751 0.0105</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">42.6799 -23.2116 -19.4682 0.0051 -1.3751 0.0105</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-116.1769 0.2578 3.1577 -10.0546 0.0311 -0.3034 -0.6787 0.0790 1.5387 0.0239</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5910.8474 -1201.7912 -216.8364 -0.2063 -63.0590 -0.2968 1.3765 -14.6550 1.2625 -1317.8024 -1401.6706 -229.6138 -0.2335 -19.4455 -0.0001</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">-821.6461121</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.751E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.78E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">31.7314248,-17.2572753,-14.4741494,0.0037642,-1.0223374,0.0077716</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H13N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-3.0114074 -0.0001205 -0.0085666</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="0.82705051"
                        y3="-2.43190607"
                        z3="0.05574617">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000036505 0.000167820 -0.000001940</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000042632 -0.000163845 -0.000001294</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000004285 0.000000957 0.000019620</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000056734 -0.000002638 0.000042495</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000115934 -0.000000648 0.000025256</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000046399 -0.000012790 0.000015904</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000046668 0.000014463 0.000015992</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000058999 -0.000257968 -0.000039772</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000056832 0.000255936 -0.000041335</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000068925 0.000090894 -0.000023312</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000063498 -0.000089212 -0.000022647</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000050156 -0.000001693 -0.000071005</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000034132 -0.000001730 -0.000033330</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000032913 0.000000650 -0.000034861</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000087319 0.000011129 0.000009082</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000086932 -0.000011075 0.000009088</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000067475 0.000053428 -0.000002025</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000067527 -0.000053087 -0.000001777</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000013365 0.000000423 0.000128174</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000009410 -0.000020055 0.000022935</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000009889 0.000019485 0.000022609</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000006571 0.000022247 -0.000005019</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000005762 -0.000022161 -0.000005987</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000015040 -0.000025244 0.000007681</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000014980 0.000025090 0.000007772</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000004692 -0.000020234 0.000003133</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000004835 0.000020343 0.000003036</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000016507 -0.000009438 0.000001843</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000016519 0.000009545 0.000001837</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000014968 0.000033195 -0.000019566</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000014882 -0.000033486 -0.000019602</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000019218 -0.000000303 -0.000012985</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.82672042"
                        y3="2.43083556"
                        z3="0.04256831"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-3.96623496"
                        y3="-0.00006405"
                        z3="0.27960221"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.3094796"
                        y3="-0.00049372"
                        z3="0.07328043"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.1054851"
                        y3="-0.00037176"
                        z3="0.13919708"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.59285905"
                        y3="-0.70960873"
                        z3="-0.03107179"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.59277087"
                        y3="0.70831855"
                        z3="-0.03495345"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.16989359"
                        y3="-1.20120861"
                        z3="0.03675525"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.16974234"
                        y3="1.20010392"
                        z3="0.03022919"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.87819811"
                        y3="1.22701809"
                        z3="0.17433931"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.87814338"
                        y3="-1.22759499"
                        z3="0.18083473"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-5.45401662"
                        y3="-0.00016698"
                        z3="0.26285198"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.25903649"
                        y3="1.19742813"
                        z3="0.23874943"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.2589785"
                        y3="-1.19772507"
                        z3="0.24511484"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.79231717"
                        y3="-1.43767102"
                        z3="-0.08520965"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.79213666"
                        y3="1.43622451"
                        z3="-0.09308588"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.00939712"
                        y3="-0.71039601"
                        z3="-0.14412771"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.00930837"
                        y3="0.7087913"
                        z3="-0.14802665"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-6.0272701"
                        y3="-0.00441708"
                        z3="-1.16876322"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.34518214"
                        y3="2.18169458"
                        z3="0.15081137"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.34508097"
                        y3="-2.18235632"
                        z3="0.16237061"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.79971757"
                        y3="-0.8880263"
                        z3="0.82163251"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.79979944"
                        y3="0.89092476"
                        z3="0.81640298"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.86109097"
                        y3="2.1096194"
                        z3="0.2664392"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.8609934"
                        y3="-2.10978047"
                        z3="0.27767785"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.77682238"
                        y3="-2.53229682"
                        z3="-0.08151847"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.77650281"
                        y3="2.53085207"
                        z3="-0.09537533"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.9634167"
                        y3="-1.24791668"
                        z3="-0.18745566"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.96326095"
                        y3="1.24618391"
                        z3="-0.19431098"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.70043491"
                        y3="0.88751275"
                        z3="-1.7310263"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.70004252"
                        y3="-0.89945147"
                        z3="-1.72583528"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-7.13127336"
                        y3="-0.00455334"
                        z3="-1.13304409"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">238.17669999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H13NO2/c1-2-17-9-7-11(8-10-17)14-15(18)12-5-3-4-6-13(12)16(14)19/h3-10H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,12,17,18,15,16,10,11,13,14,5,6,7,4,8,9,3,1,2/E:(3,4)(5,6)(7,8)(9,10)(12,13)(15,16)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:32O1O1NC3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;;s6;s1s4s6;s2s4s7;s5;s5;s3;s3s10;s3s11;s6;s7;s15;s16s17;s12;s10;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;/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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000206388</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Nov-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">90</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H13NO2)]</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="0.82705"
                        y3="-2.43191"
                        z3="0.05575"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.82672"
                        y3="2.43084"
                        z3="0.04257"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-3.96624"
                        y3="-0.00006"
                        z3="0.2796"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.30948"
                        y3="-0.00049"
                        z3="0.07328"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.10549"
                        y3="-0.00037"
                        z3="0.1392"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.59286"
                        y3="-0.70961"
                        z3="-0.03107"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.59277"
                        y3="0.70832"
                        z3="-0.03495"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.16989"
                        y3="-1.20121"
                        z3="0.03676"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.16974"
                        y3="1.2001"
                        z3="0.03023"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.8782"
                        y3="1.22702"
                        z3="0.17434"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.87814"
                        y3="-1.22759"
                        z3="0.18084"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-5.45402"
                        y3="-0.00017"
                        z3="0.26285"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.25904"
                        y3="1.19743"
                        z3="0.23875"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.25898"
                        y3="-1.19773"
                        z3="0.24512"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.79232"
                        y3="-1.43767"
                        z3="-0.08521"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.79214"
                        y3="1.43623"
                        z3="-0.09309"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.0094"
                        y3="-0.7104"
                        z3="-0.14413"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.00931"
                        y3="0.70879"
                        z3="-0.14803"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-6.02727"
                        y3="-0.00442"
                        z3="-1.16876"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.34518"
                        y3="2.18169"
                        z3="0.15081"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.34508"
                        y3="-2.18236"
                        z3="0.16237"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.79972"
                        y3="-0.88803"
                        z3="0.82163"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.7998"
                        y3="0.89093"
                        z3="0.8164"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.86109"
                        y3="2.10962"
                        z3="0.26644"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.86099"
                        y3="-2.10978"
                        z3="0.27768"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.77682"
                        y3="-2.5323"
                        z3="-0.08152"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.7765"
                        y3="2.53085"
                        z3="-0.09538"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.96342"
                        y3="-1.24792"
                        z3="-0.18746"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.96326"
                        y3="1.24618"
                        z3="-0.19431"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.70044"
                        y3="0.88751"
                        z3="-1.73103"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.70004"
                        y3="-0.89945"
                        z3="-1.72584"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-7.13127"
                        y3="-0.00455"
                        z3="-1.13304"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
               </bondArray>
               <formula concise="C16H13NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">238.17669999999987</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/C16H13NO2/c1-2-17-9-7-11(8-10-17)14-15(18)12-5-3-4-6-13(12)16(14)19/h3-10H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,12,17,18,15,16,10,11,13,14,5,6,7,4,8,9,3,1,2/E:(3,4)(5,6)(7,8)(9,10)(12,13)(15,16)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:32O1O1NC3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;;s6;s1s4s6;s2s4s7;s5;s5;s3;s3s10;s3s11;s6;s7;s15;s16s17;s12;s10;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;/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-31988.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=000206388-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000206388</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">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 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="32">0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">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">0.000257 0.000058 0.004362 0.001538</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.802048e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1274.3490072047</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">216</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">508</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">216</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">66</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">66</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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="0.827051"
                                 y3="-2.431906"
                                 z3="0.055746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.82672"
                                 y3="2.430836"
                                 z3="0.042568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.966235"
                                 y3="-0.000064"
                                 z3="0.279602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.30948"
                                 y3="-0.000494"
                                 z3="0.07328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.105485"
                                 y3="-0.000372"
                                 z3="0.139197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.592859"
                                 y3="-0.709609"
                                 z3="-0.031072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.592771"
                                 y3="0.708319"
                                 z3="-0.034953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.169894"
                                 y3="-1.201209"
                                 z3="0.036755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.169742"
                                 y3="1.200104"
                                 z3="0.030229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.878198"
                                 y3="1.227018"
                                 z3="0.174339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.878143"
                                 y3="-1.227595"
                                 z3="0.180835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.454017"
                                 y3="-0.000167"
                                 z3="0.262852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.259036"
                                 y3="1.197428"
                                 z3="0.238749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.258978"
                                 y3="-1.197725"
                                 z3="0.245115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.792317"
                                 y3="-1.437671"
                                 z3="-0.08521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.792137"
                                 y3="1.436225"
                                 z3="-0.093086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.009397"
                                 y3="-0.710396"
                                 z3="-0.144128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.009308"
                                 y3="0.708791"
                                 z3="-0.148027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-6.02727"
                                 y3="-0.004417"
                                 z3="-1.168763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.345182"
                                 y3="2.181695"
                                 z3="0.150811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.345081"
                                 y3="-2.182356"
                                 z3="0.162371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.799718"
                                 y3="-0.888026"
                                 z3="0.821633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.799799"
                                 y3="0.890925"
                                 z3="0.816403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.861091"
                                 y3="2.109619"
                                 z3="0.266439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.860993"
                                 y3="-2.10978"
                                 z3="0.277678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.776822"
                                 y3="-2.532297"
                                 z3="-0.081518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.776503"
                                 y3="2.530852"
                                 z3="-0.095375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.963417"
                                 y3="-1.247917"
                                 z3="-0.187456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.963261"
                                 y3="1.246184"
                                 z3="-0.194311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.700435"
                                 y3="0.887513"
                                 z3="-1.731026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.700043"
                                 y3="-0.899451"
                                 z3="-1.725835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-7.131273"
                                 y3="-0.004553"
                                 z3="-1.133044">
                              <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 a12" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                        </bondArray>
                        <formula concise="C16H13NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">238.17669999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H13NO2/c1-2-17-9-7-11(8-10-17)14-15(18)12-5-3-4-6-13(12)16(14)19/h3-10H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,12,17,18,15,16,10,11,13,14,5,6,7,4,8,9,3,1,2/E:(3,4)(5,6)(7,8)(9,10)(12,13)(15,16)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:32O1O1NC3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;;s6;s1s4s6;s2s4s7;s5;s5;s3;s3s10;s3s11;s6;s7;s15;s16s17;s12;s10;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 4.862760 0.000000 5.379550 5.379394 0.000000 2.485951 2.485930 4.280690 0.000000 3.107091 3.107012 2.864193 1.416500 0.000000 2.468182 3.603757 6.604672 2.393231 3.769583 0.000000 3.603749 2.468200 6.604643 2.393230 3.769571 1.417933 0.000000 1.277700 3.648226 5.280298 1.477621 2.574850 1.507017 2.382440 0.000000 3.648230 1.277700 5.280232 1.477613 2.574815 2.382441 1.507021 2.401322 0.000000 4.551940 2.963633 2.424192 2.510564 1.450795 4.876789 4.505820 3.899497 3.051464 0.000000 2.963796 4.551870 2.424194 2.510585 1.450796 4.505893 4.876823 3.051554 3.899488 2.454622 0.000000 6.738550 6.738394 1.487876 5.766614 4.350290 8.083434 8.083405 6.735712 6.735647 3.781574 3.781558 0.000000 5.468241 4.272375 1.391325 3.767851 2.466256 6.160704 5.878587 5.040802 4.433685 1.382656 2.791228 2.500551 0.000000 4.272552 5.468127 1.391328 3.767862 2.466253 5.878651 6.160715 4.433772 5.040766 2.791226 1.382653 2.500531 2.395161 0.000000 3.130683 4.876109 7.899046 3.771041 5.109271 1.404174 2.459006 2.635885 3.721436 6.270779 5.680583 9.363880 7.534605 7.063105 0.000000 4.876097 3.130711 7.898997 3.771040 5.109253 2.459007 1.404174 3.721435 2.635890 5.680491 6.270809 9.363828 7.063015 7.534607 2.873907 0.000000 4.527203 5.234213 9.013661 4.758198 6.162482 2.419181 2.804417 3.874971 4.292244 7.161980 6.914572 10.495384 8.494314 8.291865 1.419043 2.468260 0.000000 5.234193 4.527230 9.013640 4.758198 6.162475 2.804418 2.419181 4.292242 3.874975 6.914493 7.162033 10.495362 8.291796 8.494346 2.468261 1.419043 1.419192 0.000000 7.373862 7.373938 2.519056 6.457328 5.092617 8.723432 8.723453 7.394914 7.394960 4.531573 4.531317 1.542128 3.329961 3.329636 9.982615 9.982649 11.106588 11.106603 0.000000 5.100289 2.188823 3.412708 2.739684 2.195223 4.888853 4.208660 4.216949 2.702389 1.093649 3.450827 4.653558 2.153915 3.884841 6.288832 5.196851 6.987979 6.529800 5.333133 0.000000 2.189018 5.100256 3.412710 2.739714 2.195222 4.208774 4.888928 2.702504 4.216970 3.450824 1.093647 4.653536 3.884842 2.153914 5.196991 6.288911 6.529931 6.988085 5.332751 4.364066 0.000000 6.847205 7.451944 2.108064 6.218524 4.825917 8.437671 8.585798 7.020656 7.318468 4.502302 3.988067 1.104554 3.338254 2.623670 9.650472 9.911737 10.853627 10.969280 2.189571 5.451246 4.685478 0.000000 7.452177 6.846963 2.108073 6.218533 4.825930 8.585839 8.437617 7.318572 7.020553 3.988002 4.502384 1.104549 2.623567 3.338353 9.911809 9.650376 10.969301 10.853575 2.189581 4.685372 5.451360 1.778959 0.000000 6.530583 4.704133 2.112343 4.677986 3.472984 7.049116 6.611113 6.027035 5.117841 2.172402 3.882835 2.643600 1.093311 3.361773 8.442842 7.691204 9.317006 8.989888 3.349819 2.519596 4.976162 3.612809 2.355051 0.000000 4.704336 6.530477 2.112340 4.678003 3.472982 6.611203 7.049148 5.117946 6.027011 3.882831 2.172400 2.643561 3.361769 1.093310 7.691331 8.442868 8.989995 9.317071 3.349254 4.976159 2.519598 2.355255 3.612952 4.219414 0.000000 2.954669 5.775049 8.154603 4.296097 5.504206 2.174053 3.450469 2.929481 4.554138 6.795378 5.809450 9.578030 7.969738 7.168700 1.094742 3.968568 2.200565 3.468155 10.182951 6.964957 5.139633 9.758557 10.209622 8.944617 7.657921 0.000000 5.775039 2.954700 8.154516 4.296092 5.504173 3.450469 2.174051 4.554135 2.929483 5.809335 6.795384 9.577937 7.168575 7.969706 3.968568 1.094741 3.468154 2.200565 10.183011 5.139472 6.965012 10.209488 9.758394 7.657754 8.944606 5.063168 0.000000 5.276669 6.322325 10.018646 5.795779 7.185572 3.416854 3.900176 4.798991 5.386976 8.230864 7.850230 11.494236 9.550655 9.232671 2.181774 3.453691 1.095883 2.177288 12.094868 8.080364 7.376293 11.811822 11.998151 10.392306 9.873104 2.538120 4.366940 0.000000 6.322304 5.276700 10.018614 5.795779 7.185562 3.900177 3.416855 5.386974 4.798996 7.850143 8.230913 11.494200 9.232588 9.550679 3.453691 2.181775 2.177287 1.095883 12.094891 7.376153 8.080469 11.998111 11.811746 9.872978 10.392364 4.366939 2.538123 2.494110 0.000000 7.537849 6.937668 2.799619 6.337441 5.039805 8.615066 8.466761 7.395217 7.099230 4.284294 4.768523 2.196417 3.152220 3.770154 9.910980 9.648464 10.944042 10.827577 1.103857 4.917768 5.654923 3.111023 2.549368 2.977683 4.049963 10.209524 9.756448 11.957764 11.769959 0.000000 6.937248 7.537685 2.799422 6.337137 5.039509 8.466433 8.614799 7.098860 7.394987 4.768546 4.283689 2.196387 3.770279 3.151573 9.648121 9.910738 10.827264 10.943771 1.103854 5.655093 4.916997 2.549443 3.111008 4.050358 2.976754 9.756072 10.209324 11.769636 11.957507 1.786972 0.000000 8.404772 8.404929 3.465985 7.537907 6.158631 9.811737 9.811780 8.468163 8.468250 5.551650 5.551350 2.182139 4.280280 4.279912 11.066915 11.066989 12.201313 12.201345 1.104581 6.317184 6.316719 2.524743 2.524886 4.137918 4.137251 11.246410 11.246538 13.187532 13.187584 1.789039 1.789040 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H13NO2</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="0.979901"
                                 y3="2.431403"
                                 z3="-0.056062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.979842"
                                 y3="-2.431357"
                                 z3="-0.055951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.811429"
                                 y3="-0.000097"
                                 z3="-0.321612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.462657"
                                 y3="0.000018"
                                 z3="-0.083925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.951786"
                                 y3="-0.000006"
                                 z3="-0.160221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.745155"
                                 y3="0.708978"
                                 z3="0.039082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.745146"
                                 y3="-0.708955"
                                 z3="0.039153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.322689"
                                 y3="1.200679"
                                 z3="-0.037862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.322671"
                                 y3="-1.200643"
                                 z3="-0.037789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.724128"
                                 y3="-1.227341"
                                 z3="-0.204329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.724211"
                                 y3="1.227281"
                                 z3="-0.20423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.299294"
                                 y3="-0.000123"
                                 z3="-0.315777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.104458"
                                 y3="-1.197655"
                                 z3="-0.278789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.104535"
                                 y3="1.197506"
                                 z3="-0.278719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.944128"
                                 y3="1.436959"
                                 z3="0.103974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.944108"
                                 y3="-1.436948"
                                 z3="0.104128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.160798"
                                 y3="0.709597"
                                 z3="0.169866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.160788"
                                 y3="-0.709596"
                                 z3="0.169952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.883035"
                                 y3="0.000248"
                                 z3="1.111599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.191226"
                                 y3="-2.182048"
                                 z3="-0.179456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.191371"
                                 y3="2.182019"
                                 z3="-0.17929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.640954"
                                 y3="0.889215"
                                 z3="-0.874692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.640938"
                                 y3="-0.889743"
                                 z3="-0.874243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.706225"
                                 y3="-2.109802"
                                 z3="-0.313346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.706364"
                                 y3="2.109612"
                                 z3="-0.313248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.928578"
                                 y3="2.53159"
                                 z3="0.10311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.928541"
                                 y3="-2.531578"
                                 z3="0.103361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.114434"
                                 y3="1.247053"
                                 z3="0.221636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.114417"
                                 y3="-1.247057"
                                 z3="0.221789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.560267"
                                 y3="-0.893171"
                                 z3="1.673847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.559972"
                                 y3="0.8938"
                                 z3="1.67346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.986747"
                                 y3="0.000418"
                                 z3="1.067782">
                              <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 a12" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                        </bondArray>
                        <formula concise="C16H13NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">238.17669999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H13NO2/c1-2-17-9-7-11(8-10-17)14-15(18)12-5-3-4-6-13(12)16(14)19/h3-10H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,12,17,18,15,16,10,11,13,14,5,6,7,4,8,9,3,1,2/E:(3,4)(5,6)(7,8)(9,10)(12,13)(15,16)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:32O1O1NC3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;;s6;s1s4s6;s2s4s7;s5;s5;s3;s3s10;s3s11;s6;s7;s15;s16s17;s12;s10;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1582527 0.1754946 0.1552608</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= 9870 NPrTT= 51159 LenC2= 8461 LenP2D= 27701.</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= 216 RedAO= T EigKep= 2.96D-04 NBF= 216</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216</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= 206 206 207 207 207 MxSgAt= 32 MxSgA2= 32.</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">-821.317548093724</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.948977623084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.368570470640</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.481578168607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.532600545524</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.603178448452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.121600279845</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.632377871910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.029199423459</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.644053730777</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011675858867</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.645700188793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001646458016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.646084685385</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000384496592</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.646096791880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012106495</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.646099003931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002212051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.646108109436</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009105505</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.646108460931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000351494</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.646108374568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000086363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.646108535320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000160752</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.646108552076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016757</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.646108552350</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.646108552431</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.646108552448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.646108552477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</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">-821.646108552</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.176064410206e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.462702352361e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.549100795583e+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=279905344.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      161530 IEndB=      161530 NGot=   939524096 MDV=   664727801</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   664727801 LenY=   664680704</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=  23436 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=    32.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     33 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=11111111111111111111111111111111</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= 939523556 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=279753427.</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= 23436 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 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 0 Test12= 1.00D-14 1.01D-09 XBig12= 1.72D+03 3.66D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 96 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 1 Test12= 1.00D-14 1.01D-09 XBig12= 3.76D+02 4.90D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 2 Test12= 1.00D-14 1.01D-09 XBig12= 1.84D+00 1.24D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 3 Test12= 1.00D-14 1.01D-09 XBig12= 8.41D-04 3.07D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">76 vectors produced by pass 4 Test12= 1.00D-14 1.01D-09 XBig12= 1.11D-07 2.78D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">18 vectors produced by pass 5 Test12= 1.00D-14 1.01D-09 XBig12= 1.22D-11 4.04D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.00D-14 1.01D-09 XBig12= 6.40D-15 7.93D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 480 with 99 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 225.24 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">406.490 0.001 186.726 9.506 -0.001 82.489</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">819.030 0.007 489.927 34.441 -0.007 125.243</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">PT2088.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-14T21:05:34.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="66">-18.73112 -18.73112 -14.09249 -9.97926 -9.97145 -9.97144 -9.96609 -9.96608 -9.94170 -9.92386 -9.91990 -9.91988 -9.90918 -9.90889 -9.90583 -9.90582 -9.90519 -9.90491 -9.89263 -0.93510 -0.92174 -0.91697 -0.78871 -0.77697 -0.73515 -0.72743 -0.71471 -0.67684 -0.65840 -0.61813 -0.60715 -0.58690 -0.56718 -0.54125 -0.50730 -0.50046 -0.48623 -0.46967 -0.45082 -0.43215 -0.42954 -0.41965 -0.41898 -0.40368 -0.39750 -0.38748 -0.37922 -0.37491 -0.36630 -0.35640 -0.35607 -0.34835 -0.34468 -0.33331 -0.32994 -0.31533 -0.31222 -0.31184 -0.29963 -0.28062 -0.26477 -0.22520 -0.22454 -0.19452 -0.17973 -0.17610</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="150">-0.09368 -0.08807 -0.06289 -0.03428 0.00771 0.03734 0.04721 0.06079 0.06940 0.08808 0.09760 0.11165 0.11365 0.12177 0.12438 0.12926 0.13165 0.13615 0.13719 0.14983 0.15619 0.15901 0.16784 0.17776 0.18553 0.19374 0.19948 0.20987 0.21740 0.22339 0.22470 0.23241 0.23455 0.25967 0.26101 0.26526 0.26630 0.26795 0.28185 0.28978 0.29479 0.30314 0.31041 0.32048 0.32292 0.32489 0.32524 0.33351 0.33460 0.34817 0.34890 0.35908 0.36151 0.37655 0.37842 0.38608 0.39114 0.39821 0.39912 0.40113 0.40660 0.40969 0.41566 0.43867 0.44319 0.44917 0.45537 0.45810 0.47028 0.47144 0.48091 0.48462 0.51312 0.51328 0.53285 0.53681 0.55719 0.56148 0.57303 0.58258 0.60571 0.60763 0.62796 0.64398 0.65206 0.65328 0.68250 0.71778 0.71987 0.78916 0.79338 0.79631 0.82192 0.83522 0.83564 0.85435 0.86369 0.87586 0.88202 0.88994 0.90263 0.94437 0.94945 0.96144 0.99691 1.00343 1.01042 1.02045 1.03041 1.04218 1.05055 1.06829 1.07304 1.08419 1.08987 1.13321 1.16106 1.18274 1.18947 1.19665 1.24480 1.24564 1.27105 1.27565 1.30958 1.35833 1.42494 1.46070 1.47171 1.71419 1.80704 22.26210 22.43245 22.47578 22.50045 22.50164 22.55050 22.58588 22.58680 22.63187 22.66058 22.70342 22.70942 22.72052 22.72315 22.79531 22.80558 31.43799 41.56522 41.60718</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="32">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="32">-0.241656 -0.241666 -0.074439 0.054189 0.310826 0.312927 0.312927 -0.191014 -0.191005 -0.316808 -0.316820 -0.347779 -0.208780 -0.208756 -0.422053 -0.422054 -0.223622 -0.223623 -0.645745 0.308761 0.308754 0.228131 0.228120 0.248036 0.248047 0.276947 0.276947 0.229835 0.229835 0.236028 0.236030 0.229480</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">O O N C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.241656 -0.241666 -0.074439 0.054189 0.310826 0.312927 0.312927 -0.191014 -0.191005 -0.008047 -0.008066 0.108472 0.039257 0.039292 -0.145106 -0.145107 0.006213 0.006212 0.055792</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.01138170e+00 -6.64455257e-05 -1.35212909e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.06490437e+02 1.39674602e-03 1.86725894e+02 9.50648909e+00 -1.48972026e-03 8.24893918e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-1.6422 -0.0010 -0.0009 -0.0007 1.3670 5.9299 33.6931 36.9331 77.0755</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="90">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H13NO2/c1-2-17-9-7-11(8-10-17)14-15(18)12-5-3-4-6-13(12)16(14)19/h3-10H,2H2,1H3">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
