<?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-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000225626</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Dec-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="1.6019"
                        y3="-2.74016"
                        z3="0.32837"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.70934"
                        y3="1.92325"
                        z3="0.75078"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-3.1587"
                        y3="-0.0214"
                        z3="-0.32383"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.00837"
                        y3="0.73312"
                        z3="-0.16348"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.50121"
                        y3="-0.59316"
                        z3="-0.01406"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.48194"
                        y3="0.68453"
                        z3="-0.07742"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.8795"
                        y3="-0.67522"
                        z3="0.12581"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.74039"
                        y3="0.22775"
                        z3="-0.24641"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.65756"
                        y3="-1.54766"
                        z3="0.17594"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.8477"
                        y3="-0.86168"
                        z3="-0.04301"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.1364"
                        y3="1.79195"
                        z3="-0.34348"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.24614"
                        y3="1.53276"
                        z3="-0.38794"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.42976"
                        y3="1.68776"
                        z3="-0.15883"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.59728"
                        y3="-1.31777"
                        z3="-0.9183"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.21056"
                        y3="-1.01872"
                        z3="0.2455"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.79068"
                        y3="1.33086"
                        z3="-0.03618"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.17596"
                        y3="0.00864"
                        z3="0.1614"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.08952"
                        y3="0.87179"
                        z3="0.26899"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.83979"
                        y3="-2.39748"
                        z3="0.13373"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.5379"
                        y3="0.47662"
                        z3="0.2432"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.21224"
                        y3="-1.88004"
                        z3="0.10102"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.49939"
                        y3="2.81297"
                        z3="-0.44935"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.94026"
                        y3="2.37108"
                        z3="-0.51156"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.14555"
                        y3="2.7257"
                        z3="-0.31145"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.52041"
                        y3="-1.14198"
                        z3="-1.51613"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.82637"
                        y3="-1.65672"
                        z3="-1.64965"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.51117"
                        y3="-2.05535"
                        z3="0.40125"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.54802"
                        y3="2.11333"
                        z3="-0.09822"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.23091"
                        y3="-0.24485"
                        z3="0.25383"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.93358"
                        y3="-2.60651"
                        z3="0.72062"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.62031"
                        y3="-2.10946"
                        z3="0.84953"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.14957"
                        y3="-3.3403"
                        z3="-0.33294"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.71903"
                        y3="-0.49638"
                        z3="0.72243"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.94065"
                        y3="0.43395"
                        z3="-0.77746"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.1331"
                        y3="1.22637"
                        z3="0.7924"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
               </bondArray>
               <formula concise="C17H15NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">250.18739999999985</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H15NO2/c1-3-18(11(2)19)12-8-9-14-13-6-4-5-7-15(13)17(20)16(14)10-12/h4-10H,3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,14,16,17,13,15,12,11,10,18,8,6,4,7,5,9,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:35O1O1NC3C3C3C3C3C3C3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s3;s1s5s7;s5s8;s4;s8s11;s6;s3;s7;s13;s15s16;s2s3;s14;s18;s10;s11;s12;s13;s14;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13667.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=000225626.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">000225626</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="37">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 10 11 11 12 13 13 14 14 14 15 15 16 16 17 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">9 18 8 14 18 5 6 11 9 10 7 13 9 15 10 12 21 12 22 23 16 24 19 25 26 17 27 17 28 29 20 30 31 32 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.2035 1.2175 1.4421 1.4921 1.4197 1.4278 1.4769 1.3834 1.5114 1.3757 1.4312 1.3826 1.5023 1.3799 1.4231 1.4026 1.0912 1.4073 1.0888 1.0954 1.4123 1.0869 1.5269 1.1138 1.1154 1.4123 1.0905 1.3913 1.0907 1.0889 1.5015 1.0997 1.0975 1.0967 1.0996 1.0981 1.1036</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="63">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">8 8 14 5 5 6 4 4 9 4 4 7 6 6 9 3 3 10 1 1 5 5 5 8 4 4 12 8 8 11 6 6 16 3 3 3 19 19 25 7 7 17 13 13 17 15 15 16 2 2 3 14 14 14 30 30 31 18 18 18 33 33 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">14 18 18 6 11 11 9 10 10 7 13 13 9 15 15 10 12 12 5 7 7 8 21 21 12 22 22 11 23 23 16 24 24 19 25 26 25 26 26 17 27 27 17 28 28 16 29 29 3 20 20 30 31 32 31 32 32 33 34 35 34 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="63">117.4249 120.9101 121.3493 108.5271 120.046 131.4254 109.1492 121.8303 129.0191 108.4628 131.0498 120.4874 109.3026 121.1168 129.5806 119.4953 120.1252 120.3745 127.3225 128.1187 104.5583 117.9481 120.4613 121.5848 118.8387 121.3496 119.8117 120.9529 120.0101 119.0211 118.1727 121.4631 120.3642 112.7405 108.6841 108.7903 110.475 110.284 105.5972 118.2387 120.9929 120.7684 121.2884 118.8727 119.8389 120.696 119.2 120.1039 120.2551 122.3645 117.3658 111.7922 112.133 111.0763 106.7294 107.2447 107.5936 112.5987 112.3321 109.4436 108.0767 107.1819 106.9259</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="89">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">14 14 18 18 8 8 8 18 18 18 8 8 14 14 6 6 11 11 5 5 11 11 5 5 6 6 4 4 10 10 4 4 9 9 4 4 13 13 4 4 7 7 6 6 15 15 6 6 9 9 3 3 12 12 3 3 10 10 4 4 22 22 6 6 24 24 3 3 3 25 25 25 26 26 26 7 7 27 27 13 13 28 28 2 2 2 3 3 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">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 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">8 8 8 8 14 14 14 14 14 14 18 18 18 18 5 5 5 5 6 6 6 6 11 11 11 11 9 9 9 9 10 10 10 10 7 7 7 7 13 13 13 13 9 9 9 9 15 15 15 15 10 10 10 10 12 12 12 12 12 12 12 12 16 16 16 16 19 19 19 19 19 19 19 19 19 17 17 17 17 17 17 17 17 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="89">10 12 10 12 19 25 26 19 25 26 2 20 2 20 9 10 9 10 7 13 7 13 12 22 12 22 1 7 1 7 8 21 8 21 9 15 9 15 16 24 16 24 1 5 1 5 17 27 17 27 5 21 5 21 11 23 11 23 8 23 8 23 17 28 17 28 30 31 32 30 31 32 30 31 32 16 29 16 29 15 29 15 29 33 34 35 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="89">-32.6389 146.551 140.9939 -39.8163 94.4381 -142.7336 -28.2225 -79.1649 43.6634 158.1744 6.4616 -174.8977 179.8427 -1.5166 0.0121 179.6068 -179.5979 -0.0032 -0.0207 -179.938 179.5292 -0.3882 -0.5809 179.361 179.9122 -0.1459 -179.7861 0.0004 0.6571 -179.5564 0.8338 -178.303 -179.659 1.2042 0.021 -179.9089 179.9487 0.0188 179.9125 -0.0019 0.0034 -179.911 179.7709 -0.0133 -0.307 179.9088 -0.0384 179.9425 -179.9525 0.0284 178.0974 -2.7761 -1.0904 178.0361 -178.6515 2.8114 0.5312 -178.0059 0.3159 178.8673 -179.6269 -1.0756 -0.0048 -179.9729 179.9106 -0.0576 -59.6113 60.2091 -179.3631 178.5671 -61.6125 58.8153 62.2089 -177.9707 -57.5429 0.0369 179.9951 -179.944 0.0141 -0.0156 -179.9734 179.9522 -0.0056 -124.1235 113.578 -5.0283 57.2666 -65.032 176.3617</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">199</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">210</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 11325 NPrTT= 58435 LenC2= 9832 LenP2D= 32014.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 230 RedAO= T EigKep= 2.04D-04 NBF= 230</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 14 out of a maximum of 199</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="99">0.00158 0.00263 0.00428 0.00888 0.00991 0.01309 0.01442 0.01589 0.01689 0.01715 0.01729 0.01808 0.01956 0.02012 0.02061 0.02066 0.02076 0.02115 0.02131 0.02184 0.02192 0.02200 0.02210 0.02837 0.03838 0.04480 0.05101 0.05423 0.05447 0.05810 0.06957 0.07444 0.09761 0.13565 0.14333 0.15368 0.15696 0.15945 0.16000 0.16000 0.16001 0.16007 0.16023 0.16054 0.16083 0.16281 0.16497 0.20815 0.22000 0.22474 0.22662 0.23595 0.24251 0.24451 0.24762 0.24926 0.24980 0.25005 0.25114 0.26051 0.29295 0.30208 0.31063 0.32048 0.32133 0.32353 0.33262 0.33315 0.33688 0.33845 0.33949 0.33998 0.34126 0.34214 0.34445 0.34736 0.34770 0.34856 0.34947 0.35066 0.35385 0.36320 0.37949 0.38529 0.39831 0.41144 0.42704 0.43374 0.43923 0.45006 0.45812 0.47189 0.47343 0.48848 0.49123 0.55874 0.75833 0.80808 0.99523</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.13931223D-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">0.00041649 0.00000020</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000019 0.00000010</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="189">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="189">2.38694 2.39592 2.72806 2.82217 2.67396 2.68942 2.80917 2.65278 2.84556 2.64111 2.70142 2.65640 2.84346 2.65038 2.70281 2.70176 2.06452 2.67691 2.07002 2.05798 2.68626 2.06993 2.91904 2.08054 2.08431 2.68233 2.06938 2.67615 2.07092 2.06952 2.89323 2.08412 2.08666 2.08870 2.08510 2.09047 2.07809 2.05144 2.15385 2.07704 1.89419 2.06946 2.31953 1.90399 2.13960 2.23958 1.89158 2.29845 2.09315 1.90114 2.12486 2.25718 2.08557 2.13477 2.06252 2.22134 2.22797 1.83388 2.08138 2.05811 2.14364 2.09099 2.11994 2.07225 2.12239 2.07250 2.08814 2.06857 2.11817 2.09645 1.98924 1.89220 1.88565 1.91365 1.93010 1.84719 2.06463 2.09900 2.11955 2.11640 2.08355 2.08323 2.09875 2.09561 2.08883 2.14886 2.08160 2.05258 1.95262 1.94268 1.91865 1.87615 1.88647 1.88490 1.98100 1.94500 1.85979 1.88700 1.89990 1.88877 -0.22864 2.88512 2.86832 -0.30110 1.55215 -2.59473 -0.60047 -1.54685 0.58945 2.58371 -0.01277 3.11024 3.08358 -0.07659 0.00091 3.13794 -3.13720 -0.00017 -0.00047 3.14101 3.13694 -0.00477 -0.00200 3.14129 -3.13908 0.00422 -3.14150 -0.00097 0.00500 -3.13767 0.00570 -3.12454 -3.14139 0.01156 -0.00015 3.14153 3.14154 0.00004 -3.14089 0.00108 0.00058 -3.14064 3.14119 0.00068 -0.00050 -3.14102 -0.00063 3.14080 3.14108 -0.00068 3.10609 -0.04743 -0.00882 3.12084 -3.10726 0.05314 0.00685 -3.11593 -0.00142 3.12120 3.13851 -0.02205 -0.00061 3.14119 3.14061 -0.00077 -1.02017 1.07924 -3.11625 3.13853 -1.04525 1.04245 1.10813 -3.07564 -0.98794 0.00060 -3.14130 -3.14083 0.00045 0.00001 -3.14127 3.14140 0.00011 -2.22219 1.92560 -0.13129 0.93724 -1.19815 3.02814</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="189">-0.00010 0.00000 -0.00009 0.00002 0.00004 0.00003 0.00001 0.00002 0.00006 0.00001 0.00003 0.00002 0.00004 0.00003 0.00000 0.00001 0.00003 0.00005 0.00002 0.00000 0.00005 0.00002 -0.00004 -0.00001 -0.00001 0.00004 0.00002 0.00002 0.00001 0.00001 0.00003 0.00003 0.00002 0.00000 0.00000 0.00003 0.00001 -0.00006 -0.00003 0.00008 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00006 0.00002 0.00003 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00005 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="189">-0.00002 -0.00001 -0.00002 0.00002 0.00006 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00012 0.00002 0.00011 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00007 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00005 -0.00004 0.00003 -0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00003 -0.00007 0.00010 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00006 -0.00001 0.00001 -0.00002 -0.00003 0.00035 0.00034 0.00033 0.00032 -0.00005 0.00003 0.00001 -0.00003 0.00004 0.00003 0.00001 -0.00002 -0.00001 -0.00005 -0.00008 -0.00003 -0.00004 0.00000 -0.00001 0.00003 -0.00006 -0.00002 0.00001 -0.00003 0.00006 0.00002 -0.00024 0.00013 -0.00029 0.00009 -0.00002 -0.00004 0.00004 0.00001 0.00010 0.00006 0.00006 0.00003 -0.00006 -0.00004 -0.00001 0.00000 0.00024 -0.00014 0.00028 -0.00010 -0.00002 0.00000 -0.00006 -0.00004 0.00001 0.00004 0.00002 0.00004 0.00001 0.00005 0.00000 0.00004 -0.00001 -0.00005 0.00003 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00012 0.00012 0.00013 0.00003 0.00003 0.00003 0.00006 0.00006 0.00006 0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00010 0.00005 0.00006 0.00013 0.00008 0.00009</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="189">-0.00009 -0.00001 -0.00010 0.00004 -0.00002 0.00005 0.00003 0.00001 0.00013 0.00000 0.00005 0.00002 0.00009 0.00003 0.00003 0.00000 0.00005 0.00009 0.00003 0.00000 0.00009 0.00003 -0.00012 0.00002 -0.00002 0.00007 0.00003 0.00002 0.00002 0.00002 0.00003 0.00006 0.00003 0.00000 -0.00002 0.00008 0.00003 0.00005 -0.00012 0.00006 0.00000 0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00003 0.00000 -0.00005 -0.00004 0.00008 0.00002 0.00004 -0.00006 -0.00003 0.00002 0.00001 0.00001 0.00002 -0.00003 -0.00007 -0.00001 0.00008 0.00002 0.00001 -0.00003 -0.00004 -0.00006 -0.00017 0.00021 0.00006 -0.00002 0.00004 0.00001 -0.00004 -0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00003 -0.00005 0.00014 -0.00009 -0.00002 -0.00001 0.00000 -0.00005 0.00003 0.00005 0.00037 -0.00019 -0.00006 -0.00007 0.00007 -0.00012 0.00026 0.00000 -0.00001 -0.00027 -0.00020 0.00001 -0.00013 0.00006 0.00027 0.00013 0.00065 0.00053 0.00038 0.00026 -0.00002 0.00003 -0.00004 0.00000 0.00001 -0.00002 0.00004 0.00001 0.00001 0.00009 -0.00003 0.00006 0.00009 0.00002 0.00004 -0.00003 -0.00003 -0.00024 0.00003 -0.00018 0.00001 0.00000 0.00003 0.00003 0.00000 -0.00002 -0.00003 -0.00005 -0.00009 -0.00002 -0.00009 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00021 0.00001 0.00004 0.00026 0.00023 0.00025 -0.00003 0.00000 0.00000 -0.00002 -0.00008 -0.00010 0.00002 0.00000 0.00004 0.00002 -0.00011 -0.00019 -0.00014 -0.00017 -0.00025 -0.00019 -0.00031 -0.00039 -0.00034 0.00000 -0.00002 -0.00001 -0.00003 0.00000 0.00001 0.00002 0.00003 -0.00174 -0.00177 -0.00148 -0.00163 -0.00166 -0.00136</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="189">-0.00011 -0.00002 -0.00012 0.00006 0.00004 0.00005 0.00002 0.00001 0.00015 0.00000 0.00005 0.00002 0.00010 0.00003 0.00004 0.00001 0.00006 0.00010 0.00003 0.00000 0.00010 0.00004 -0.00012 -0.00001 -0.00002 0.00008 0.00003 0.00002 0.00002 0.00002 0.00005 0.00007 0.00004 0.00000 -0.00003 0.00007 0.00004 -0.00007 -0.00010 0.00016 0.00000 0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00004 -0.00003 0.00000 -0.00011 0.00003 0.00007 0.00002 0.00004 -0.00007 -0.00002 0.00002 0.00000 0.00002 0.00002 -0.00004 -0.00008 -0.00002 0.00009 0.00002 0.00001 -0.00003 -0.00003 -0.00001 -0.00021 0.00024 0.00004 -0.00004 0.00004 0.00002 -0.00005 -0.00002 -0.00001 0.00003 -0.00001 -0.00002 0.00004 -0.00008 0.00008 0.00001 -0.00002 0.00000 0.00000 -0.00005 0.00002 0.00005 0.00036 -0.00013 -0.00008 -0.00006 0.00005 -0.00015 0.00060 0.00034 0.00032 0.00005 -0.00025 0.00004 -0.00012 0.00003 0.00031 0.00016 0.00066 0.00051 0.00037 0.00022 -0.00010 0.00000 -0.00008 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00006 0.00004 0.00008 -0.00015 0.00015 -0.00025 0.00006 -0.00005 -0.00028 0.00006 -0.00017 0.00010 0.00007 0.00009 0.00006 -0.00006 -0.00006 -0.00005 -0.00005 0.00015 -0.00016 0.00019 -0.00012 -0.00003 0.00000 -0.00008 -0.00004 -0.00020 0.00005 0.00006 0.00030 0.00023 0.00030 -0.00003 0.00003 -0.00001 -0.00007 -0.00005 -0.00012 0.00002 0.00001 0.00002 0.00001 0.00001 -0.00007 -0.00001 -0.00014 -0.00022 -0.00016 -0.00026 -0.00034 -0.00028 0.00000 -0.00001 -0.00004 -0.00004 0.00001 0.00002 0.00002 0.00002 -0.00164 -0.00172 -0.00142 -0.00150 -0.00158 -0.00127</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="189">2.38683 2.39591 2.72795 2.82223 2.67400 2.68948 2.80920 2.65279 2.84571 2.64111 2.70147 2.65641 2.84356 2.65041 2.70285 2.70177 2.06457 2.67700 2.07006 2.05798 2.68636 2.06997 2.91891 2.08053 2.08429 2.68241 2.06941 2.67617 2.07094 2.06954 2.89328 2.08419 2.08670 2.08870 2.08507 2.09055 2.07812 2.05138 2.15375 2.07721 1.89419 2.06948 2.31951 1.90402 2.13959 2.23957 1.89159 2.29844 2.09316 1.90118 2.12483 2.25718 2.08546 2.13481 2.06259 2.22136 2.22801 1.83381 2.08135 2.05813 2.14364 2.09101 2.11996 2.07221 2.12232 2.07248 2.08823 2.06859 2.11818 2.09642 1.98921 1.89219 1.88545 1.91389 1.93013 1.84715 2.06467 2.09902 2.11950 2.11638 2.08354 2.08326 2.09874 2.09558 2.08886 2.14877 2.08168 2.05259 1.95260 1.94268 1.91866 1.87610 1.88649 1.88495 1.98136 1.94486 1.85971 1.88694 1.89995 1.88862 -0.22804 2.88545 2.86865 -0.30105 1.55191 -2.59469 -0.60059 -1.54682 0.58977 2.58387 -0.01211 3.11075 3.08395 -0.07637 0.00081 3.13793 -3.13728 -0.00016 -0.00048 3.14101 3.13692 -0.00478 -0.00198 3.14135 -3.13904 0.00429 3.14154 -0.00082 0.00475 -3.13761 0.00565 -3.12483 -3.14132 0.01138 -0.00005 -3.14159 -3.14156 0.00009 -3.14095 0.00102 0.00053 -3.14069 3.14135 0.00052 -0.00031 -3.14113 -0.00066 3.14081 3.14100 -0.00072 3.10590 -0.04739 -0.00876 3.12115 -3.10703 0.05344 0.00682 -3.11590 -0.00143 3.12112 3.13847 -0.02217 -0.00059 3.14120 3.14063 -0.00076 -1.02016 1.07917 -3.11626 3.13839 -1.04547 1.04229 1.10788 -3.07598 -0.98822 0.00060 -3.14131 -3.14087 0.00041 0.00002 -3.14126 3.14142 0.00014 -2.22383 1.92388 -0.13271 0.93575 -1.19973 3.02687</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">0.000100 0.000020 0.002095 0.000416</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.269835e-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="37">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 10 11 11 12 13 13 14 14 14 15 15 16 16 17 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">9 18 8 14 18 5 6 11 9 10 7 13 9 15 10 12 21 12 22 23 16 24 19 25 26 17 27 17 28 29 20 30 31 32 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.2631 1.2679 1.4436 1.4934 1.415 1.4232 1.4865 1.4038 1.5058 1.3976 1.4295 1.4057 1.5047 1.4025 1.4303 1.4297 1.0925 1.4166 1.0954 1.089 1.4215 1.0954 1.5447 1.101 1.103 1.4194 1.0951 1.4162 1.0959 1.0951 1.531 1.1029 1.1042 1.1053 1.1034 1.1062 1.0997</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="63">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">8 8 14 5 5 6 4 4 9 4 4 7 6 6 9 3 3 10 1 1 5 5 5 8 4 4 12 8 8 11 6 6 16 3 3 3 19 19 25 7 7 17 13 13 17 15 15 16 2 2 3 14 14 14 30 30 31 18 18 18 33 33 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">14 18 18 6 11 11 9 10 10 7 13 13 9 15 15 10 12 12 5 7 7 8 21 21 12 22 22 11 23 23 16 24 24 19 25 26 25 26 26 17 27 27 17 28 28 16 29 29 3 20 20 30 31 32 31 32 32 33 34 35 34 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="63">117.5391 123.4067 119.0058 108.5288 118.5713 132.8994 109.0908 122.59 128.3186 108.3796 131.6917 119.9287 108.9273 121.7457 129.327 119.4944 122.3136 118.1735 127.2732 127.6532 105.0735 119.2542 117.921 122.8215 119.8051 121.4635 118.7314 121.6042 118.7455 119.6416 118.5201 121.3622 120.1177 113.9751 108.415 108.0399 109.6441 110.5863 105.836 118.2947 120.2639 121.4413 121.2609 119.3787 119.3604 120.2497 120.0694 119.6809 123.1205 119.2669 117.6041 111.8769 111.3074 109.9307 107.4955 108.0865 107.9968 113.5028 111.4401 106.5581 108.1171 108.856 108.2188</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="88">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">14 14 18 18 8 8 8 18 18 18 8 8 14 14 6 6 11 11 5 5 11 11 5 5 6 6 4 4 10 10 4 4 9 9 4 4 13 13 4 4 7 7 6 6 15 15 6 6 9 9 3 3 12 12 3 3 10 10 4 4 22 22 6 6 24 24 3 3 3 25 25 25 26 26 26 7 7 27 27 13 13 28 28 2 2 2 3 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">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 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">8 8 8 8 14 14 14 14 14 14 18 18 18 18 5 5 5 5 6 6 6 6 11 11 11 11 9 9 9 9 10 10 10 10 7 7 7 7 13 13 13 13 9 9 9 9 15 15 15 15 10 10 10 10 12 12 12 12 12 12 12 12 16 16 16 16 19 19 19 19 19 19 19 19 19 17 17 17 17 17 17 17 17 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="88">10 12 10 12 19 25 26 19 25 26 2 20 2 20 9 10 9 10 7 13 7 13 12 22 12 22 1 7 1 7 8 21 8 21 9 15 9 15 16 24 16 24 1 5 1 5 17 27 17 27 5 21 5 21 11 23 11 23 8 23 8 23 17 28 17 28 30 31 32 30 31 32 30 31 32 16 29 16 29 15 29 15 29 33 34 35 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="88">-13.1004 165.305 164.3429 -17.2517 88.9319 -148.6671 -34.4044 -88.6278 33.7733 148.0359 -0.7316 178.2038 176.6762 -4.3884 0.0519 179.7906 -179.7483 -0.0096 -0.027 179.9664 179.7335 -0.2731 -0.1146 179.9829 -179.856 0.2415 180.0056 -0.0558 0.2862 -179.7752 0.3266 -179.0231 -179.9882 0.6621 -0.0089 -180.0035 -180.0032 0.0022 -179.9596 0.062 0.0331 -179.9452 179.9772 0.0389 -0.0287 -179.967 -0.0361 179.9548 179.9705 -0.0387 177.966 -2.7177 -0.5052 178.8111 -178.0329 3.0446 0.3926 -178.5299 -0.0816 178.8315 179.8236 -1.2633 -0.0348 179.977 179.9439 -0.0444 -58.4515 61.8361 -178.5477 179.8243 -59.8882 59.728 63.4914 -176.221 -56.6048 0.0343 -179.9833 -179.9564 0.026 0.0008 -179.9817 179.989 0.0065 -127.322 110.329 -7.5223 53.7001 -68.649</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.601898"
                                 y3="-2.740158"
                                 z3="0.328373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.709338"
                                 y3="1.923253"
                                 z3="0.750781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.158703"
                                 y3="-0.021404"
                                 z3="-0.323831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.00837"
                                 y3="0.733116"
                                 z3="-0.163475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.501214"
                                 y3="-0.593163"
                                 z3="-0.014059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.481943"
                                 y3="0.68453"
                                 z3="-0.077418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.879497"
                                 y3="-0.675218"
                                 z3="0.125813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.740391"
                                 y3="0.227754"
                                 z3="-0.246405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.657562"
                                 y3="-1.547655"
                                 z3="0.175937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.847702"
                                 y3="-0.861681"
                                 z3="-0.043008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.136403"
                                 y3="1.791952"
                                 z3="-0.343484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.24614"
                                 y3="1.532763"
                                 z3="-0.387939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.42976"
                                 y3="1.687764"
                                 z3="-0.158832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.597279"
                                 y3="-1.317771"
                                 z3="-0.918297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.210557"
                                 y3="-1.018718"
                                 z3="0.245497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.79068"
                                 y3="1.330861"
                                 z3="-0.03618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.175959"
                                 y3="0.008637"
                                 z3="0.161399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.089518"
                                 y3="0.871791"
                                 z3="0.268986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.83979"
                                 y3="-2.397475"
                                 z3="0.133726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.537903"
                                 y3="0.476615"
                                 z3="0.2432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.212237"
                                 y3="-1.880036"
                                 z3="0.101022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.499387"
                                 y3="2.812968"
                                 z3="-0.449345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.940256"
                                 y3="2.371079"
                                 z3="-0.511556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.145553"
                                 y3="2.725699"
                                 z3="-0.311445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.520415"
                                 y3="-1.141982"
                                 z3="-1.516127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.826367"
                                 y3="-1.656715"
                                 z3="-1.649651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.511167"
                                 y3="-2.055347"
                                 z3="0.401245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.54802"
                                 y3="2.113328"
                                 z3="-0.098224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.230906"
                                 y3="-0.244854"
                                 z3="0.253828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.933583"
                                 y3="-2.606508"
                                 z3="0.720616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.620306"
                                 y3="-2.109462"
                                 z3="0.849526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.149567"
                                 y3="-3.340302"
                                 z3="-0.332943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.719033"
                                 y3="-0.496379"
                                 z3="0.722429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.940646"
                                 y3="0.433951"
                                 z3="-0.777455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.133104"
                                 y3="1.226366"
                                 z3="0.792398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                        </bondArray>
                        <formula concise="C17H15NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">250.18739999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H15NO2/c1-3-18(11(2)19)12-8-9-14-13-6-4-5-7-15(13)17(20)16(14)10-12/h4-10H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,14,16,17,13,15,12,11,10,18,8,6,4,7,5,9,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:35O1O1NC3C3C3C3C3C3C3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s3;s1s5s7;s5s8;s4;s8s11;s6;s3;s7;s13;s15s16;s2s3;s14;s18;s10;s11;s12;s13;s14;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 7.080611 0.000000 5.520898 2.289035 0.000000 3.557783 4.950662 4.237866 0.000000 2.436874 4.964482 3.717238 1.427777 0.000000 3.559162 6.368069 5.689987 1.476883 2.357923 0.000000 2.436651 7.110231 6.090116 2.359705 2.383805 1.431177 0.000000 4.506636 2.783137 1.442111 2.796061 2.398475 4.250330 4.721998 0.000000 1.203494 6.417263 5.076969 2.395531 1.511388 2.392999 1.502260 3.857011 0.000000 3.109202 4.071231 2.475006 2.450080 1.375687 3.671306 3.735677 1.423072 2.606692 0.000000 4.810311 4.000547 3.761166 1.383425 2.435237 2.607438 3.719104 2.445096 3.706305 2.846141 0.000000 5.184812 2.741625 2.465247 2.402631 2.777156 3.835952 4.707441 1.402628 4.270646 2.451753 1.407331 0.000000 4.815074 7.200665 6.808548 2.602788 3.714831 1.382557 2.442846 5.373059 3.704145 4.980940 3.300175 4.684075 0.000000 5.532523 3.647275 1.492081 5.097833 4.259149 6.455480 6.591788 2.507612 5.372481 2.921356 4.892971 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8760579 0.1765943 0.1503999</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <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>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="230">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="230">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="230">1.13244 0.85920 0.97514 0.83758 1.34543 1.09884 0.96267 0.38778 0.18763 0.33176 1.13242 0.85926 0.96922 0.84444 1.30228 1.06789 1.04742 0.40433 0.25165 0.34950 1.15921 0.83101 0.81610 0.75366 0.94914 1.00496 1.12003 0.09104 0.16465 0.36026 1.17430 0.81370 0.75373 0.43930 0.91526 0.93141 0.78098 -0.10987 -0.20450 0.20841 1.17429 0.81363 0.74692 0.49311 0.93100 0.90962 0.79025 -0.05021 -0.21085 0.22472 1.17433 0.81369 0.75638 0.42744 0.92064 0.93172 0.76566 -0.10662 -0.17374 0.20527 1.17430 0.81370 0.75079 0.45465 0.93031 0.90791 0.79237 -0.03836 -0.23109 0.22452 1.17437 0.81404 0.76169 0.32386 0.81100 0.94933 0.81660 -0.12732 -0.20703 0.19332 1.17453 0.81358 0.79203 0.30620 0.93602 0.88370 0.69302 0.43422 0.10579 0.16570 1.17429 0.81382 0.74771 0.59398 0.93714 0.94434 0.76585 0.11677 0.22486 0.22768 1.17432 0.81397 0.74847 0.56324 0.92549 0.94813 0.76732 0.09144 0.15879 0.23843 1.17437 0.81398 0.75577 0.54587 0.93965 0.93432 0.74594 0.09330 0.12810 0.22091 1.17432 0.81401 0.74978 0.54651 0.92192 0.94791 0.77161 0.05839 0.18879 0.23713 1.17433 0.81427 0.73234 0.65276 0.94718 0.79096 0.89062 0.18706 0.06500 0.13176 1.17436 0.81396 0.75413 0.57121 0.93208 0.95524 0.73948 0.06267 0.21229 0.21446 1.17441 0.81408 0.75907 0.51336 0.92986 0.93508 0.74472 0.06260 0.05999 0.23114 1.17438 0.81413 0.75513 0.51482 0.94317 0.91380 0.76543 0.15205 -0.03487 0.23961 1.17451 0.81412 0.79495 0.21816 0.90601 0.83753 0.75991 0.06417 0.08055 0.14267 1.17421 0.81435 0.72699 0.67652 0.93152 0.89700 0.89837 0.22593 0.16004 0.16495 1.17415 0.81424 0.72498 0.72013 0.87575 0.94584 0.93437 0.16533 0.22449 0.22158 0.51559 0.21072 0.51851 0.23079 0.50762 0.20806 0.51942 0.22859 0.51259 0.25931 0.50922 0.24755 0.51540 0.20700 0.51796 0.24883 0.51823 0.24413 0.51420 0.24486 0.51533 0.26367 0.51181 0.26109 0.51014 0.25401 0.50776 0.25467 0.50407 0.22817</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.4656 0.0705 -2.0409</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.5136</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-86.8793 -120.4574 -120.0160</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">18.5447 6.1145 -2.6513</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">22.2383 -11.3398 -10.8985 18.5447 6.1145 -2.6513</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">28.8991 40.5446 6.1688 27.2041 -28.6501 -13.9197 0.4091 -5.8084 -14.0400 6.1954</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6469.6550 -1554.4551 -237.4024 63.0882 62.6402 74.0007 1.6411 -22.3524 16.6686 -1503.3120 -1364.3504 -301.3751 -39.4127 13.4457 -20.8020</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.605595"
                                 y3="-2.794967"
                                 z3="-0.141836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.943941"
                                 y3="2.09287"
                                 z3="0.408736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.19564"
                                 y3="-0.035552"
                                 z3="-0.284165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.031036"
                                 y3="0.765343"
                                 z3="-0.080355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.51949"
                                 y3="-0.561834"
                                 z3="-0.129045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.515219"
                                 y3="0.698018"
                                 z3="-0.030398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.904901"
                                 y3="-0.677257"
                                 z3="-0.048283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.782605"
                                 y3="0.24412"
                                 z3="-0.18838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.669394"
                                 y3="-1.533856"
                                 z3="-0.110489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.849334"
                                 y3="-0.839658"
                                 z3="-0.178733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.122555"
                                 y3="1.835522"
                                 z3="-0.08265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.269302"
                                 y3="1.577448"
                                 z3="-0.135235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.495395"
                                 y3="1.704015"
                                 z3="0.02646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.600904"
                                 y3="-1.420814"
                                 z3="-0.667739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.252838"
                                 y3="-1.062861"
                                 z3="-0.010394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.862925"
                                 y3="1.31785"
                                 z3="0.064245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.24206"
                                 y3="-0.046494"
                                 z3="0.046273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.200035"
                                 y3="0.914891"
                                 z3="0.015959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.764672"
                                 y3="-2.381445"
                                 z3="0.530772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.658605"
                                 y3="0.488906"
                                 z3="-0.171561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.158319"
                                 y3="-1.887376"
                                 z3="-0.197731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.46423"
                                 y3="2.875639"
                                 z3="-0.046075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.972317"
                                 y3="2.408989"
                                 z3="-0.117604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.223214"
                                 y3="2.764905"
                                 z3="0.042134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.546752"
                                 y3="-1.363827"
                                 z3="-1.228333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.852976"
                                 y3="-1.811129"
                                 z3="-1.378228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.523996"
                                 y3="-2.123735"
                                 z3="-0.024462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.63875"
                                 y3="2.09058"
                                 z3="0.108319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.303383"
                                 y3="-0.314838"
                                 z3="0.076611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.83501"
                                 y3="-2.468467"
                                 z3="1.117694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.558791"
                                 y3="-2.036325"
                                 z3="1.216015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.038796"
                                 y3="-3.389838"
                                 z3="0.170672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.917778"
                                 y3="-0.440666"
                                 z3="0.363405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.90512"
                                 y3="0.350464"
                                 z3="-1.241052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.277487"
                                 y3="1.308978"
                                 z3="0.220554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                        </bondArray>
                        <formula concise="C17H15NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">250.18739999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H15NO2/c1-3-18(11(2)19)12-8-9-14-13-6-4-5-7-15(13)17(20)16(14)10-12/h4-10H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,14,16,17,13,15,12,11,10,18,8,6,4,7,5,9,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:35O1O1NC3C3C3C3C3C3C3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s3;s1s5s7;s5s8;s4;s8s11;s6;s3;s7;s13;s15s16;s2s3;s14;s18;s10;s11;s12;s13;s14;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 7.415620 0.000000 5.539539 2.360136 0.000000 3.606897 5.172227 4.306711 0.000000 2.483279 5.221003 3.755426 1.423182 0.000000 3.611202 6.622627 5.763370 1.486549 2.362180 0.000000 2.486292 7.401966 6.138732 2.365057 2.389567 1.429529 0.000000 4.551715 2.906165 1.443627 2.863549 2.439820 4.324612 4.779255 0.000000 1.263113 6.703153 5.093489 2.386362 1.505806 2.388116 1.504696 3.883756 0.000000 3.138673 4.303653 2.482510 2.474165 1.397617 3.702251 3.760009 1.430266 2.613534 0.000000 4.862545 4.104153 3.814701 1.403790 2.430438 2.649809 3.749225 2.484628 3.707586 2.847875 0.000000 5.232886 2.777635 2.516888 2.440099 2.788610 3.886771 4.745022 1.429709 4.279809 2.453705 1.416557 0.000000 4.882674 7.459293 6.920442 2.639239 3.743563 1.405705 2.454532 5.480395 3.719791 5.038754 3.377165 4.769120 0.000000 5.410407 3.690860 1.493426 5.155499 4.243311 6.504046 6.577394 2.511574 5.300882 2.854472 4.980985 3.835297 7.784852 0.000000 3.166286 8.793264 7.523971 3.705028 3.768686 2.473948 1.402519 6.177900 2.627934 5.109825 5.046294 6.122161 2.868917 7.889328 0.000000 5.250518 8.847611 8.178848 3.874216 4.736666 2.429995 2.797673 6.736452 4.285020 6.110956 4.770814 6.140961 1.421510 8.925945 2.458773 0.000000 4.562167 9.438796 8.444175 4.290436 4.753838 2.827692 2.422625 7.034588 3.873082 6.146935 5.456000 6.713269 2.472957 8.977560 1.419427 1.416158 0.000000 6.891537 1.267869 1.415000 5.234094 4.947288 6.718914 7.281427 2.517073 6.361018 3.787287 4.420641 3.008494 7.735791 2.506376 8.681201 9.072042 9.490961 0.000000 5.427998 4.479567 2.547770 5.768410 4.701104 7.016768 6.908166 3.367396 5.537029 3.373381 5.767983 4.726866 8.345890 1.544688 8.143217 9.398822 9.317078 3.364580 0.000000 7.972033 2.418578 2.520701 6.695971 6.266955 8.177717 8.643424 3.883759 7.602294 4.989412 5.936590 4.522413 9.236418 2.850852 10.033477 10.556768 10.915980 1.531031 3.509867 0.000000 2.909650 4.895901 2.754524 3.441507 2.139351 4.495236 4.242226 2.221057 2.851061 1.092496 3.938763 3.467165 5.882636 2.530773 5.476818 6.826235 6.664325 4.141304 2.750981 5.089203 0.000000 5.785125 4.500172 4.682560 2.185360 3.438919 2.991461 4.310447 3.463150 4.571676 3.942903 1.095410 2.167575 3.250527 5.947377 5.465036 4.667698 5.601344 5.060014 6.771506 6.572773 5.034082 0.000000 6.315315 2.065009 2.738620 3.423900 3.877502 4.803437 5.772086 2.174318 5.367322 3.437810 2.172228 1.089037 5.514854 4.197897 7.128660 6.924174 7.622565 2.685683 5.155694 4.156723 4.373531 2.481862 0.000000 5.793333 7.207922 7.010757 2.969663 4.290293 2.185987 3.458030 5.609431 4.573510 5.443096 3.239353 4.650185 1.095360 8.036962 3.964174 2.187032 3.461173 7.650350 8.692193 9.171290 6.395239 2.762615 5.210157 0.000000 6.409369 3.871967 2.116901 6.079715 5.245801 7.453703 7.575687 3.362663 6.318145 3.879087 5.775020 4.537360 8.698407 1.100972 8.888573 9.869355 9.958957 2.619357 2.177532 2.405328 3.580185 6.669388 4.700593 8.890044 0.000000 4.730270 4.429971 2.113543 4.838205 3.807193 6.077004 6.017272 2.604895 4.704877 2.529254 4.881636 3.941511 7.391292 1.102967 7.274851 8.450229 8.406708 3.345072 2.191056 3.823318 2.066700 5.894428 4.491562 7.738061 1.758245 0.000000 2.996897 9.469602 8.001295 4.533284 4.299598 3.463743 2.171252 6.738458 2.916180 5.526782 5.920455 6.875560 3.963873 8.180581 1.095070 3.459372 2.198989 9.238159 8.311239 10.513462 5.689867 6.440180 7.921890 5.059177 9.181787 7.506671 0.000000 6.340149 9.587399 9.095104 4.798216 5.770482 3.422706 3.893504 7.653362 5.379609 7.124880 5.525389 6.931364 2.179474 9.914805 3.446597 1.095882 2.174465 9.909211 10.421219 11.413760 7.881494 5.236012 7.621074 2.508766 10.838081 9.462693 4.361280 0.000000 5.316763 10.531619 9.509973 5.384150 5.792816 3.922692 3.420032 8.109614 4.795295 7.176488 6.546147 7.808405 3.458769 9.993605 2.184454 2.177325 1.095141 10.575334 10.287995 11.991528 7.630539 6.655066 8.714595 4.355852 10.978555 9.391184 2.539398 2.495752 0.000000 4.627309 4.747436 2.830961 5.180652 4.054908 6.322159 6.124910 3.189281 4.761469 2.876917 5.358390 4.515607 7.659923 2.207248 7.313406 8.643157 8.500174 3.811066 1.102870 4.287298 2.208915 6.387395 5.104878 8.077567 3.107110 2.581093 7.455087 9.675141 9.446279 0.000000 6.357590 4.252057 2.848124 6.385615 5.456395 7.685817 7.691048 3.857455 6.387674 4.139735 6.212305 5.070105 8.959636 2.201120 8.949666 10.067065 10.068982 3.206012 1.104215 3.084112 3.685658 7.137997 5.313116 9.218970 2.535199 3.112975 9.167520 11.056589 11.056607 1.779841 0.000000 5.684249 5.488693 3.488413 6.559858 5.372654 7.726973 7.457947 4.292431 6.008923 4.098557 6.684714 5.695402 9.095722 2.184431 8.613873 10.070466 9.865481 4.310525 1.105293 4.217293 3.269597 7.718836 6.162778 9.520198 2.513952 2.509498 8.658088 11.121770 10.790048 1.787422 1.787494 0.000000 7.899314 3.211992 2.827278 7.066640 6.457214 8.518634 8.835448 4.227654 7.680158 5.112949 6.470365 5.092127 9.660280 2.718797 10.196484 10.927280 11.171300 2.215603 2.903533 1.103387 5.006027 7.203859 4.890661 9.692092 2.294683 3.782125 10.583658 11.833242 12.225173 3.766218 2.262724 3.502191 0.000000 8.216621 3.099033 2.899297 7.044828 6.583651 8.514023 8.949603 4.256121 7.886831 5.301499 6.315075 4.921294 9.581668 2.962351 10.329382 10.889924 11.228286 2.192253 3.896691 1.106231 5.350567 6.955077 4.578930 9.529039 2.187263 3.742577 10.787410 11.752010 12.297415 4.789116 3.680562 4.412027 1.788946 0.000000 8.894756 2.468874 3.400042 7.334889 7.058403 8.817479 9.398599 4.637361 8.446551 5.851574 6.428820 5.027980 9.782788 3.924911 10.796606 11.141512 11.600330 2.124376 4.475455 1.099676 6.049589 6.926490 4.456328 9.613266 3.498372 4.900862 11.336471 11.942370 12.686047 5.188892 3.890490 5.205103 1.791940 1.787092 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8642547 0.1721862 0.1453705</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= 222 222 222 222 222 MxSgAt= 35 MxSgA2= 35.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 11325 NPrTT= 58435 LenC2= 9786 LenP2D= 31769.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 230 RedAO= T EigKep= 2.04D-04 NBF= 230</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 221 221 221 222 222 MxSgAt= 35 MxSgA2= 35.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-860.525357805593</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.638134477164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.112776671571</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.724031372154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.085896894991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-859.553355891293</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.170675480861</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.706389946864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.153034055571</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.800156019494</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.093766072630</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.874112205641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.073956186147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.891004193340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016891987699</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.892368393328</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001364199988</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.892687197516</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000318804188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.892699933307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012735791</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.892702912729</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002979422</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.892682714192</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000020198537</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.892682835080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000120888</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.892682846255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011175</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.892682995976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000149721</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.892683007235</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011260</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.892683007602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.892683007668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.892683007668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.892683007666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-860.892683008</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.575341445900e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.858814713967e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.713490720074e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=359206055.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      180080 IEndB=      180080 NGot=   939524096 MDV=   586481122</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   586481122 LenY=   586427781</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  26565 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-5.76597537e-01 2.77494017e-02 -8.02939187e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="35">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="35">8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003552325 -0.086973809 0.011249996</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014401877 0.062131896 0.032757954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000314133 -0.008335545 -0.003860922</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008974230 -0.013177008 0.002373404</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016644078 0.006558016 -0.000383270</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010424951 -0.013782577 0.001330099</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011296474 0.008512580 -0.001672610</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014818878 -0.008212715 0.000014815</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000338695 0.081043182 -0.010764245</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013443084 -0.002329991 -0.001727992</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003013858 0.008344888 -0.000741781</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001934910 0.016624929 -0.002065160</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005042168 0.008827984 -0.000841394</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001002845 0.004209267 -0.007216289</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010657044 -0.007915643 0.001601973</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002466012 0.015182492 -0.001908681</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009800717 -0.012037518 0.002135136</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002961695 -0.048325908 -0.028522832</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000393776 -0.007542980 0.004811447</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016966518 -0.001461366 0.003833251</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001309229 -0.000904181 -0.000712160</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000827381 0.004231637 -0.000833660</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001955276 -0.004319822 -0.000845910</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001067271 0.005544030 -0.000785278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003913256 -0.000902489 0.003606395</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003396231 0.003768336 0.005506606</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000293986 -0.003298854 0.000474964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003097628 0.002011629 -0.000106756</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004519024 -0.000131291 0.000256321</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001217100 -0.000509047 0.001011636</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002320567 0.000302567 0.001666546</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002084973 -0.004658518 -0.003241277</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000803836 -0.001825742 -0.000795978</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000764372 -0.001474641 -0.005141909</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004315445 0.000826213 -0.000462437</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.086973809</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015804627</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-860.907627451538</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.907672400760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000044949221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.907670543914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001856845</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.907672896053</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002352139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.907683062995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010166942</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.907683226898</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000163903</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.907683220251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000006647</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.907683319324</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000099073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.907683337160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017836</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.907683337704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.907683337749</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.907683337778</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.907683337724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000054</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-860.907683338</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">8.566459480146e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.826775253096e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.697928439103e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=359206055.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      180080 IEndB=      180080 NGot=   939524096 MDV=   586481122</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   586481122 LenY=   586427781</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  26565 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="230">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230</array>
                     <array dataType="xsd:string" dictRef="x:label" size="230">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="230">-18.761842 -18.744112 -14.057934 -10.014263 -9.991881 -9.966706 -9.955090 -9.929728 -9.924885 -9.923741 -9.923284 -9.921238 -9.920479 -9.918902 -9.918875 -9.918528 -9.917950 -9.912790 -9.911074 -9.906772 -0.958667 -0.951743 -0.876906 -0.818063 -0.780925 -0.737682 -0.704440 -0.703594 -0.688787 -0.685151 -0.654562 -0.613522 -0.593527 -0.589124 -0.552917 -0.536902 -0.526993 -0.493879 -0.471225 -0.464029 -0.449464 -0.430027 -0.425884 -0.420047 -0.417142 -0.402114 -0.397463 -0.390263 -0.388123 -0.384772 -0.381326 -0.371674 -0.367085 -0.362256 -0.349299 -0.341467 -0.337653 -0.330613 -0.328481 -0.326017 -0.320247 -0.313403 -0.308889 -0.279972 -0.242274 -0.239933 -0.237453 -0.210170 -0.207096 -0.193920 -0.119383 -0.074132 -0.041576 -0.039417 -0.004927 0.014153 0.061253 0.071902 0.084414 0.088157 0.096403 0.098592 0.106537 0.112184 0.116257 0.119440 0.121996 0.126444 0.130935 0.135587 0.142704 0.150001 0.160804 0.163810 0.175507 0.181283 0.189364 0.190060 0.195695 0.210836 0.213113 0.222507 0.225143 0.232864 0.237263 0.248034 0.251271 0.259359 0.263311 0.266609 0.275029 0.282610 0.287762 0.292989 0.297124 0.300428 0.305337 0.315999 0.320797 0.326019 0.332987 0.343890 0.345996 0.347917 0.354537 0.356416 0.361675 0.366348 0.373116 0.376160 0.382201 0.386684 0.395240 0.398746 0.404709 0.408813 0.412833 0.413956 0.421139 0.428321 0.446085 0.453075 0.460940 0.471139 0.481749 0.489141 0.500900 0.521558 0.523990 0.525545 0.528512 0.550753 0.558911 0.573223 0.584327 0.601432 0.607222 0.631663 0.637661 0.658632 0.662882 0.684305 0.689501 0.708807 0.731321 0.765374 0.770693 0.786292 0.802318 0.812076 0.823370 0.830349 0.847558 0.862026 0.877983 0.905928 0.929141 0.941257 0.948510 0.965585 0.976254 0.988862 0.991926 1.010699 1.029414 1.049124 1.061292 1.076031 1.081727 1.094800 1.099741 1.116286 1.131307 1.154376 1.166279 1.180765 1.189579 1.209365 1.213897 1.235342 1.249623 1.282982 1.300926 1.348139 1.390457 1.438232 1.462614 1.561159 1.668830 1.709162 22.248427 22.408610 22.443801 22.510161 22.511616 22.569079 22.588174 22.600572 22.608528 22.621479 22.628658 22.671578 22.699586 22.727354 22.751794 22.783577 22.816992 31.516530 41.542022 41.552030</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="230">29.116891 29.117267 22.046249 15.958794 15.954427 15.957289 15.958462 15.952385 15.951730 15.956093 15.952359 15.954169 15.954655 15.950714 15.953938 15.956097 15.951400 15.954123 15.954755 15.956897 2.434788 2.649447 2.055666 1.531545 1.516197 1.536994 1.519537 1.626260 1.590341 1.584070 1.664245 1.563295 1.522124 1.605479 1.542719 1.576603 1.393850 1.402652 1.290292 1.454047 1.415663 1.287072 1.475123 1.178992 1.398121 1.295003 1.367122 1.179067 1.208912 1.340187 1.221932 1.752973 1.615666 1.521174 1.424411 1.197671 1.736140 1.499234 1.330771 1.172302 1.412233 1.478158 1.535850 1.382642 1.401766 1.286104 1.379080 2.370021 2.329590 1.561144 1.731836 1.503203 1.692850 1.708068 1.658014 1.839198 1.322442 1.308150 1.310255 1.246041 1.427306 1.282540 1.704410 1.536876 1.135584 1.061848 1.172200 1.728646 1.181856 1.209193 1.096850 1.382412 1.416237 1.199975 1.213777 1.450748 1.934959 1.631685 1.724504 1.673506 1.278086 1.312456 1.300454 1.164383 1.328844 1.377363 1.635009 1.622426 1.605369 1.215629 1.633567 1.662337 1.398612 1.402295 1.718396 1.813442 1.768840 1.534991 1.428967 1.958584 1.566613 1.952686 1.968771 1.530944 1.717532 1.505236 1.656370 2.065412 2.076336 1.828812 1.762656 1.883896 2.321926 1.629866 1.847861 1.792670 2.100640 2.070610 2.462765 1.854484 2.109189 1.619708 1.880041 2.180784 1.631851 2.516205 2.281773 2.175854 2.081587 1.638862 2.092704 2.555002 1.793104 2.189764 2.257046 2.806051 2.352853 3.057419 3.224638 2.427215 2.214436 2.401746 2.323304 2.310158 2.598554 2.743042 2.652882 2.577522 2.484050 2.338528 2.395584 2.377130 2.640522 2.757710 2.803582 2.955800 2.872875 2.808919 2.794950 2.952527 2.756975 2.844588 2.879270 2.932019 2.797092 2.754051 2.737186 2.624595 2.788167 2.826746 2.690409 2.816296 2.690951 2.844720 2.759116 2.848884 2.685604 2.811267 2.961429 2.941902 2.907247 2.797760 2.830385 3.061620 2.969634 2.944234 2.988165 3.830628 5.035321 5.165073 57.413854 57.404810 57.407714 57.410004 57.410788 57.407500 57.397526 57.394358 57.401524 57.393893 57.403566 57.401631 57.389597 57.393246 57.404080 57.386819 57.387002 80.071168 105.846071 105.842094</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.566459480146D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4432S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Dec  9 17:20:39 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="35">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">-0.118471 -0.228422 -0.250061 0.297281 0.177517 0.285217 0.220904 0.490145 -0.304784 -0.546439 -0.429595 -0.352207 -0.410361 -0.386274 -0.429878 -0.224320 -0.237634 0.207417 -0.669885 -0.800866 0.273687 0.250702 0.284315 0.251997 0.228104 0.243229 0.277595 0.233212 0.237641 0.240946 0.220999 0.227102 0.235851 0.237578 0.267760</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="65">-9.96671 -9.95509 -9.92973 -9.92489 -9.92374 -9.92328 -9.92124 -9.92048 -9.91890 -9.91887 -9.91853 -9.91795 -9.91279 -9.91107 -9.90677 -0.95867 -0.95174 -0.87691 -0.81806 -0.78093 -0.73768 -0.70444 -0.70359 -0.68879 -0.68515 -0.65456 -0.61352 -0.59353 -0.58912 -0.55292 -0.53690 -0.52699 -0.49388 -0.47123 -0.46403 -0.44946 -0.43003 -0.42588 -0.42005 -0.41714 -0.40211 -0.39746 -0.39026 -0.38812 -0.38477 -0.38133 -0.37167 -0.36709 -0.36226 -0.34930 -0.34147 -0.33765 -0.33061 -0.32848 -0.32602 -0.32025 -0.31340 -0.30889 -0.27997 -0.24227 -0.23993 -0.23745 -0.21017 -0.20710 -0.19392</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="160">-0.11938 -0.07413 -0.04158 -0.03942 -0.00493 0.01415 0.06125 0.07190 0.08441 0.08816 0.09640 0.09859 0.10654 0.11218 0.11626 0.11944 0.12200 0.12644 0.13094 0.13559 0.14270 0.15000 0.16080 0.16381 0.17551 0.18128 0.18936 0.19006 0.19569 0.21084 0.21311 0.22251 0.22514 0.23286 0.23726 0.24803 0.25127 0.25936 0.26331 0.26661 0.27503 0.28261 0.28776 0.29299 0.29712 0.30043 0.30534 0.31600 0.32080 0.32602 0.33299 0.34389 0.34600 0.34792 0.35454 0.35642 0.36167 0.36635 0.37312 0.37616 0.38220 0.38668 0.39524 0.39875 0.40471 0.40881 0.41283 0.41396 0.42114 0.42832 0.44609 0.45307 0.46094 0.47114 0.48175 0.48914 0.50090 0.52156 0.52399 0.52555 0.52851 0.55075 0.55891 0.57322 0.58433 0.60143 0.60722 0.63166 0.63766 0.65863 0.66288 0.68430 0.68950 0.70881 0.73132 0.76537 0.77069 0.78629 0.80232 0.81208 0.82337 0.83035 0.84756 0.86203 0.87798 0.90593 0.92914 0.94126 0.94851 0.96559 0.97625 0.98886 0.99193 1.01070 1.02941 1.04912 1.06129 1.07603 1.08173 1.09480 1.09974 1.11629 1.13131 1.15438 1.16628 1.18076 1.18958 1.20937 1.21390 1.23534 1.24962 1.28298 1.30093 1.34814 1.39046 1.43823 1.46261 1.56116 1.66883 1.70916 22.24843 22.40861 22.44380 22.51016 22.51162 22.56908 22.58817 22.60057 22.60853 22.62148 22.62866 22.67158 22.69959 22.72735 22.75179 22.78358 22.81699 31.51653 41.54202 41.55203</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="230">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">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">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="230">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="230">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="230">1.13255 0.85912 0.97892 0.86304 1.34511 1.06085 0.95412 0.40603 0.21219 0.34905 1.13252 0.85920 0.97161 0.86936 1.32419 1.03924 1.01567 0.43813 0.24849 0.37523 1.15922 0.83101 0.81964 0.74417 0.95277 0.97379 1.14226 0.08551 0.10058 0.40090 1.17432 0.81372 0.75231 0.45426 0.90853 0.93083 0.77662 -0.12099 -0.20777 0.21494 1.17430 0.81365 0.74581 0.50748 0.92400 0.91052 0.78827 -0.05304 -0.22968 0.23390 1.17436 0.81372 0.75466 0.45115 0.91286 0.92934 0.76078 -0.11542 -0.18329 0.21500 1.17432 0.81374 0.74935 0.47360 0.92220 0.90655 0.78953 -0.04043 -0.24874 0.23631 1.17440 0.81406 0.76138 0.33452 0.80711 0.94541 0.81040 -0.11302 -0.20505 0.21273 1.17461 0.81361 0.78941 0.35328 0.92830 0.86942 0.67611 0.44405 0.09091 0.18131 1.17430 0.81385 0.74578 0.60997 0.92502 0.94421 0.76594 0.13647 0.22320 0.24197 1.17436 0.81398 0.74809 0.57704 0.91754 0.94517 0.75737 0.08813 0.15561 0.24369 1.17438 0.81400 0.75482 0.56329 0.94058 0.93036 0.73983 0.07121 0.12273 0.22881 1.17436 0.81403 0.74964 0.55948 0.91304 0.94364 0.76287 0.05552 0.18928 0.24078 1.17431 0.81425 0.73263 0.66085 0.95982 0.77136 0.90577 0.18242 0.06025 0.13966 1.17439 0.81398 0.75448 0.57955 0.92096 0.95685 0.73026 0.06632 0.20704 0.21638 1.17445 0.81411 0.75933 0.52513 0.92513 0.92888 0.73586 0.06067 0.05393 0.24016 1.17441 0.81415 0.75504 0.52851 0.93876 0.90710 0.75719 0.14511 -0.03311 0.24783 1.17459 0.81416 0.79379 0.25028 0.88947 0.83415 0.74077 0.06679 0.05960 0.15808 1.17424 0.81438 0.72571 0.68431 0.93170 0.89635 0.88424 0.23406 0.16900 0.14831 1.17419 0.81427 0.72474 0.72943 0.86365 0.94695 0.92665 0.17016 0.23989 0.21746 0.51470 0.19694 0.51533 0.23843 0.50462 0.18305 0.51540 0.23615 0.51780 0.23416 0.51507 0.23937 0.51267 0.20888 0.51532 0.25428 0.51504 0.24973 0.51076 0.23950 0.51063 0.26914 0.50819 0.26630 0.50875 0.25211 0.50486 0.25617 0.50543 0.22241</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="35">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">-0.160982 -0.273632 -0.209844 0.303232 0.184794 0.286851 0.223571 0.458061 -0.321005 -0.580704 -0.420987 -0.340001 -0.402644 -0.401321 -0.420224 -0.217629 -0.234992 0.218330 -0.662295 -0.807379 0.288361 0.246241 0.312333 0.248446 0.248046 0.245558 0.278448 0.230400 0.235224 0.249741 0.220225 0.225511 0.239133 0.238973 0.272162</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-4.86992726e-01 -4.78687671e-02 -4.45651420e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.2378 -0.1217 -1.1327</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.6823</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-87.6211 -122.1372 -120.3179</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">21.8254 6.1385 -1.6006</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">22.4043 -12.1118 -10.2925 21.8254 6.1385 -1.6006</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">48.7744 35.9279 18.7746 33.1252 -43.2904 -12.5142 -1.7160 -5.5036 2.8545 5.7087</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6679.1554 -1628.7237 -197.0653 167.7407 81.5923 139.9769 -22.3162 -19.0313 -10.6065 -1576.9819 -1401.9310 -305.8188 -23.8368 19.1426 -15.6956</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-860.9076833</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.491E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.253E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">16.6570603,-9.0048286,-7.6522317,16.2266519,4.5638515,-1.1900008</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C17H15N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.4869927 -0.0478688 -0.4456514</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="1.60559511"
                        y3="-2.79496728"
                        z3="-0.14183561">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000003759 0.000100978 0.000012392</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000022999 -0.000006672 0.000000793</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000076268 -0.000008683 -0.000031495</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000003563 0.000007781 -0.000001854</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000032076 0.000034109 0.000015550</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000001776 0.000014319 0.000003785</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000005479 0.000014113 0.000014748</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000053867 0.000006571 0.000030463</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000009222 -0.000184218 -0.000054978</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000015675 -0.000004460 0.000008590</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000042834 -0.000007510 0.000006460</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000063623 0.000031981 -0.000020117</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000043644 0.000002798 0.000001355</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000030466 -0.000102367 0.000036198</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000020482 -0.000012628 0.000000450</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000044515 0.000002075 0.000005357</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000030927 0.000020313 -0.000002249</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000012508 0.000072758 0.000015533</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000002963 0.000015546 -0.000058421</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000016665 -0.000046605 0.000050965</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000015143 -0.000029252 -0.000020337</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000002160 0.000017737 0.000001452</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000002777 -0.000006359 0.000017770</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000001972 0.000020267 0.000004186</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000024815 0.000010344 -0.000015749</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000013374 0.000027062 0.000006150</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000010783 -0.000011505 -0.000004740</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000003609 0.000011637 0.000004416</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000010724 -0.000005985 0.000000318</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000027303 -0.000000547 0.000013108</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000008376 0.000009816 0.000011306</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000001964 -0.000001169 -0.000011052</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000022578 -0.000008228 -0.000019846</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000014599 0.000003566 -0.000024684</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000002640 0.000012416 0.000004177</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.94394068"
                        y3="2.09286965"
                        z3="0.40873567"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-3.19563979"
                        y3="-0.0355519"
                        z3="-0.28416504"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.03103569"
                        y3="0.76534279"
                        z3="-0.08035494"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.51948997"
                        y3="-0.56183388"
                        z3="-0.12904522"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.51521895"
                        y3="0.6980183"
                        z3="-0.03039826"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.9049014"
                        y3="-0.67725691"
                        z3="-0.04828257"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.78260451"
                        y3="0.24411975"
                        z3="-0.18837958"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.66939419"
                        y3="-1.53385607"
                        z3="-0.11048867"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.84933356"
                        y3="-0.83965787"
                        z3="-0.17873282"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.12255514"
                        y3="1.83552244"
                        z3="-0.08264969"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.26930231"
                        y3="1.57744831"
                        z3="-0.13523513"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.49539457"
                        y3="1.70401527"
                        z3="0.02645996"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.60090422"
                        y3="-1.42081412"
                        z3="-0.66773938"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.2528381"
                        y3="-1.06286099"
                        z3="-0.01039426"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.86292515"
                        y3="1.31785017"
                        z3="0.06424502"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.24206012"
                        y3="-0.04649428"
                        z3="0.04627267"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.20003453"
                        y3="0.91489089"
                        z3="0.01595908"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.76467151"
                        y3="-2.38144455"
                        z3="0.53077174"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.65860522"
                        y3="0.48890611"
                        z3="-0.17156079"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.15831862"
                        y3="-1.88737636"
                        z3="-0.19773088"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.46422961"
                        y3="2.87563949"
                        z3="-0.04607481"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.9723173"
                        y3="2.40898896"
                        z3="-0.11760365"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.22321422"
                        y3="2.76490468"
                        z3="0.04213389"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.54675166"
                        y3="-1.36382676"
                        z3="-1.22833307"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.85297576"
                        y3="-1.81112875"
                        z3="-1.3782275"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.52399556"
                        y3="-2.12373532"
                        z3="-0.02446239"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.63874994"
                        y3="2.0905797"
                        z3="0.10831888"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.30338259"
                        y3="-0.31483842"
                        z3="0.07661089"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.83500985"
                        y3="-2.46846735"
                        z3="1.11769435"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.55879066"
                        y3="-2.03632476"
                        z3="1.21601498"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.0387961"
                        y3="-3.38983795"
                        z3="0.17067165"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.91777848"
                        y3="-0.4406656"
                        z3="0.36340528"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.90512028"
                        y3="0.35046365"
                        z3="-1.24105187"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.27748725"
                        y3="1.30897796"
                        z3="0.22055409"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">250.18739999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H15NO2/c1-3-18(11(2)19)12-8-9-14-13-6-4-5-7-15(13)17(20)16(14)10-12/h4-10H,3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,14,16,17,13,15,12,11,10,18,8,6,4,7,5,9,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:35O1O1NC3C3C3C3C3C3C3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s3;s1s5s7;s5s8;s4;s8s11;s6;s3;s7;s13;s15s16;s2s3;s14;s18;s10;s11;s12;s13;s14;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000225626</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">99</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H15NO2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.6056"
                        y3="-2.79497"
                        z3="-0.14184"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.94394"
                        y3="2.09287"
                        z3="0.40874"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-3.19564"
                        y3="-0.03555"
                        z3="-0.28417"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.03104"
                        y3="0.76534"
                        z3="-0.08036"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.51949"
                        y3="-0.56183"
                        z3="-0.12905"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.51522"
                        y3="0.69802"
                        z3="-0.0304"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.9049"
                        y3="-0.67726"
                        z3="-0.04828"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.78261"
                        y3="0.24412"
                        z3="-0.18838"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.66939"
                        y3="-1.53386"
                        z3="-0.11049"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.84933"
                        y3="-0.83966"
                        z3="-0.17873"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.12256"
                        y3="1.83552"
                        z3="-0.08265"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.2693"
                        y3="1.57745"
                        z3="-0.13524"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.4954"
                        y3="1.70402"
                        z3="0.02646"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.6009"
                        y3="-1.42081"
                        z3="-0.66774"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.25284"
                        y3="-1.06286"
                        z3="-0.01039"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.86293"
                        y3="1.31785"
                        z3="0.06425"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.24206"
                        y3="-0.04649"
                        z3="0.04627"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.20003"
                        y3="0.91489"
                        z3="0.01596"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.76467"
                        y3="-2.38145"
                        z3="0.53077"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.65861"
                        y3="0.48891"
                        z3="-0.17156"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.15832"
                        y3="-1.88738"
                        z3="-0.19773"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.46423"
                        y3="2.87564"
                        z3="-0.04608"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.97232"
                        y3="2.40899"
                        z3="-0.1176"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.22321"
                        y3="2.76491"
                        z3="0.04213"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.54675"
                        y3="-1.36383"
                        z3="-1.22833"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.85298"
                        y3="-1.81113"
                        z3="-1.37823"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.5240"
                        y3="-2.12373"
                        z3="-0.02446"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.63875"
                        y3="2.09058"
                        z3="0.10832"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.30338"
                        y3="-0.31484"
                        z3="0.07661"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.83501"
                        y3="-2.46847"
                        z3="1.11769"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.55879"
                        y3="-2.03633"
                        z3="1.21602"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.0388"
                        y3="-3.38984"
                        z3="0.17067"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.91778"
                        y3="-0.44067"
                        z3="0.36341"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.90512"
                        y3="0.35046"
                        z3="-1.24105"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.27749"
                        y3="1.30898"
                        z3="0.22055"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
               </bondArray>
               <formula concise="C17H15NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">250.18739999999985</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H15NO2/c1-3-18(11(2)19)12-8-9-14-13-6-4-5-7-15(13)17(20)16(14)10-12/h4-10H,3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,14,16,17,13,15,12,11,10,18,8,6,4,7,5,9,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:35O1O1NC3C3C3C3C3C3C3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s3;s1s5s7;s5s8;s4;s8s11;s6;s3;s7;s13;s15s16;s2s3;s14;s18;s10;s11;s12;s13;s14;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24832.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=000225626-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">000225626</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000180 0.000034 0.005496 0.001217</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.112599e-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">1411.2931906320</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">230</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">540</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">230</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">70</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">70</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.605595"
                                 y3="-2.794967"
                                 z3="-0.141836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.943941"
                                 y3="2.09287"
                                 z3="0.408736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.19564"
                                 y3="-0.035552"
                                 z3="-0.284165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.031036"
                                 y3="0.765343"
                                 z3="-0.080355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.51949"
                                 y3="-0.561834"
                                 z3="-0.129045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.515219"
                                 y3="0.698018"
                                 z3="-0.030398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.904901"
                                 y3="-0.677257"
                                 z3="-0.048283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.782605"
                                 y3="0.24412"
                                 z3="-0.18838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.669394"
                                 y3="-1.533856"
                                 z3="-0.110489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.849334"
                                 y3="-0.839658"
                                 z3="-0.178733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.122555"
                                 y3="1.835522"
                                 z3="-0.08265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.269302"
                                 y3="1.577448"
                                 z3="-0.135235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.495395"
                                 y3="1.704015"
                                 z3="0.02646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.600904"
                                 y3="-1.420814"
                                 z3="-0.667739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.252838"
                                 y3="-1.062861"
                                 z3="-0.010394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.862925"
                                 y3="1.31785"
                                 z3="0.064245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.24206"
                                 y3="-0.046494"
                                 z3="0.046273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.200035"
                                 y3="0.914891"
                                 z3="0.015959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.764672"
                                 y3="-2.381445"
                                 z3="0.530772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.658605"
                                 y3="0.488906"
                                 z3="-0.171561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.158319"
                                 y3="-1.887376"
                                 z3="-0.197731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.46423"
                                 y3="2.875639"
                                 z3="-0.046075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.972317"
                                 y3="2.408989"
                                 z3="-0.117604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.223214"
                                 y3="2.764905"
                                 z3="0.042134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.546752"
                                 y3="-1.363827"
                                 z3="-1.228333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.852976"
                                 y3="-1.811129"
                                 z3="-1.378228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.523996"
                                 y3="-2.123735"
                                 z3="-0.024462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.63875"
                                 y3="2.09058"
                                 z3="0.108319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.303383"
                                 y3="-0.314838"
                                 z3="0.076611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.83501"
                                 y3="-2.468467"
                                 z3="1.117694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.558791"
                                 y3="-2.036325"
                                 z3="1.216015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.038796"
                                 y3="-3.389838"
                                 z3="0.170672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.917778"
                                 y3="-0.440666"
                                 z3="0.363405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.90512"
                                 y3="0.350464"
                                 z3="-1.241052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.277487"
                                 y3="1.308978"
                                 z3="0.220554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                        </bondArray>
                        <formula concise="C17H15NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">250.18739999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H15NO2/c1-3-18(11(2)19)12-8-9-14-13-6-4-5-7-15(13)17(20)16(14)10-12/h4-10H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,14,16,17,13,15,12,11,10,18,8,6,4,7,5,9,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:35O1O1NC3C3C3C3C3C3C3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s3;s1s5s7;s5s8;s4;s8s11;s6;s3;s7;s13;s15s16;s2s3;s14;s18;s10;s11;s12;s13;s14;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 7.415621 0.000000 5.539538 2.360137 0.000000 3.606897 5.172227 4.306711 0.000000 2.483278 5.221004 3.755426 1.423183 0.000000 3.611202 6.622628 5.763370 1.486549 2.362180 0.000000 2.486291 7.401966 6.138732 2.365057 2.389567 1.429529 0.000000 4.551716 2.906165 1.443627 2.863550 2.439820 4.324612 4.779255 0.000000 1.263113 6.703153 5.093489 2.386362 1.505806 2.388116 1.504696 3.883756 0.000000 3.138673 4.303653 2.482510 2.474166 1.397617 3.702252 3.760010 1.430267 2.613534 0.000000 4.862544 4.104154 3.814701 1.403790 2.430437 2.649809 3.749225 2.484627 3.707586 2.847874 0.000000 5.232885 2.777635 2.516888 2.440099 2.788609 3.886771 4.745021 1.429709 4.279808 2.453705 1.416557 0.000000 4.882674 7.459294 6.920443 2.639238 3.743563 1.405705 2.454532 5.480395 3.719791 5.038754 3.377166 4.769120 0.000000 5.410407 3.690860 1.493425 5.155499 4.243311 6.504046 6.577393 2.511574 5.300882 2.854471 4.980984 3.835297 7.784852 0.000000 3.166285 8.793264 7.523971 3.705028 3.768686 2.473947 1.402519 6.177900 2.627934 5.109826 5.046294 6.122160 2.868916 7.889328 0.000000 5.250517 8.847611 8.178848 3.874216 4.736666 2.429994 2.797673 6.736452 4.285020 6.110956 4.770814 6.140960 1.421510 8.925944 2.458772 0.000000 4.562167 9.438796 8.444175 4.290436 4.753838 2.827691 2.422626 7.034589 3.873082 6.146936 5.456000 6.713268 2.472956 8.977560 1.419427 1.416157 0.000000 6.891537 1.267869 1.415000 5.234094 4.947288 6.718915 7.281427 2.517073 6.361018 3.787287 4.420641 3.008494 7.735791 2.506376 8.681201 9.072042 9.490961 0.000000 5.427999 4.479567 2.547770 5.768411 4.701105 7.016768 6.908167 3.367397 5.537030 3.373381 5.767983 4.726867 8.345890 1.544688 8.143217 9.398822 9.317079 3.364581 0.000000 7.972033 2.418578 2.520701 6.695971 6.266955 8.177717 8.643423 3.883758 7.602293 4.989411 5.936589 4.522414 9.236418 2.850852 10.033477 10.556768 10.915979 1.531030 3.509867 0.000000 2.909651 4.895901 2.754524 3.441507 2.139351 4.495236 4.242226 2.221057 2.851061 1.092495 3.938763 3.467164 5.882636 2.530772 5.476818 6.826235 6.664326 4.141304 2.750981 5.089202 0.000000 5.785124 4.500172 4.682560 2.185359 3.438918 2.991460 4.310447 3.463150 4.571675 3.942903 1.095410 2.167575 3.250527 5.947377 5.465035 4.667697 5.601343 5.060015 6.771506 6.572773 5.034082 0.000000 6.315315 2.065010 2.738621 3.423900 3.877502 4.803437 5.772086 2.174318 5.367321 3.437810 2.172228 1.089037 5.514854 4.197897 7.128660 6.924174 7.622564 2.685683 5.155695 4.156723 4.373530 2.481862 0.000000 5.793333 7.207922 7.010757 2.969663 4.290293 2.185987 3.458031 5.609431 4.573510 5.443097 3.239353 4.650184 1.095361 8.036961 3.964174 2.187032 3.461173 7.650350 8.692194 9.171289 6.395239 2.762614 5.210157 0.000000 6.409369 3.871967 2.116901 6.079715 5.245802 7.453703 7.575687 3.362663 6.318145 3.879087 5.775020 4.537361 8.698407 1.100973 8.888574 9.869355 9.958957 2.619357 2.177532 2.405328 3.580185 6.669389 4.700593 8.890044 0.000000 4.730270 4.429972 2.113544 4.838205 3.807194 6.077004 6.017272 2.604896 4.704878 2.529254 4.881636 3.941511 7.391292 1.102967 7.274852 8.450229 8.406708 3.345073 2.191057 3.823318 2.066700 5.894428 4.491562 7.738062 1.758245 0.000000 2.996897 9.469603 8.001296 4.533284 4.299598 3.463742 2.171252 6.738458 2.916181 5.526783 5.920455 6.875560 3.963872 8.180581 1.095070 3.459371 2.198988 9.238160 8.311240 10.513463 5.689867 6.440179 7.921890 5.059177 9.181788 7.506672 0.000000 6.340149 9.587399 9.095105 4.798216 5.770482 3.422706 3.893504 7.653362 5.379610 7.124881 5.525390 6.931364 2.179473 9.914805 3.446598 1.095883 2.174465 9.909211 10.421220 11.413760 7.881494 5.236011 7.621074 2.508766 10.838082 9.462693 4.361279 0.000000 5.316763 10.531620 9.509974 5.384150 5.792816 3.922692 3.420033 8.109615 4.795296 7.176489 6.546147 7.808405 3.458768 9.993605 2.184455 2.177325 1.095142 10.575335 10.287996 11.991528 7.630540 6.655066 8.714595 4.355852 10.978556 9.391185 2.539398 2.495752 0.000000 4.627309 4.747436 2.830961 5.180652 4.054908 6.322159 6.124909 3.189281 4.761469 2.876917 5.358389 4.515606 7.659923 2.207247 7.313406 8.643157 8.500174 3.811066 1.102870 4.287298 2.208914 6.387395 5.104878 8.077567 3.107110 2.581093 7.455088 9.675141 9.446280 0.000000 6.357590 4.252057 2.848125 6.385615 5.456395 7.685818 7.691048 3.857456 6.387674 4.139735 6.212305 5.070105 8.959637 2.201120 8.949666 10.067065 10.068982 3.206012 1.104215 3.084112 3.685658 7.137997 5.313116 9.218970 2.535199 3.112975 9.167521 11.056590 11.056608 1.779841 0.000000 5.684249 5.488694 3.488413 6.559858 5.372654 7.726973 7.457946 4.292431 6.008923 4.098557 6.684714 5.695402 9.095723 2.184431 8.613873 10.070466 9.865481 4.310525 1.105293 4.217293 3.269596 7.718836 6.162778 9.520198 2.513952 2.509498 8.658089 11.121770 10.790048 1.787422 1.787494 0.000000 7.899313 3.211992 2.827278 7.066640 6.457214 8.518634 8.835447 4.227654 7.680157 5.112948 6.470365 5.092127 9.660280 2.718796 10.196484 10.927279 11.171299 2.215603 2.903532 1.103387 5.006026 7.203859 4.890661 9.692091 2.294683 3.782124 10.583658 11.833242 12.225173 3.766217 2.262723 3.502190 0.000000 8.216620 3.099032 2.899297 7.044828 6.583651 8.514023 8.949602 4.256120 7.886831 5.301498 6.315074 4.921293 9.581668 2.962351 10.329381 10.889923 11.228286 2.192252 3.896692 1.106231 5.350567 6.955077 4.578930 9.529038 2.187263 3.742577 10.787410 11.752010 12.297415 4.789116 3.680563 4.412028 1.788946 0.000000 8.894755 2.468873 3.400042 7.334889 7.058403 8.817479 9.398598 4.637361 8.446550 5.851573 6.428819 5.027980 9.782788 3.924911 10.796606 11.141512 11.600329 2.124375 4.475455 1.099676 6.049589 6.926490 4.456329 9.613266 3.498372 4.900862 11.336472 11.942370 12.686047 5.188892 3.890490 5.205103 1.791941 1.787092 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H15NO2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.789346"
                                 y3="2.779888"
                                 z3="-0.036737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.728952"
                                 y3="-2.151268"
                                 z3="0.43604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.996403"
                                 y3="-0.004231"
                                 z3="-0.214997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.235795"
                                 y3="-0.784261"
                                 z3="-0.048223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.716314"
                                 y3="0.540602"
                                 z3="-0.066279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.719786"
                                 y3="-0.709235"
                                 z3="-0.003858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.101377"
                                 y3="0.66839"
                                 z3="0.005649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.581319"
                                 y3="-0.277511"
                                 z3="-0.131853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.860625"
                                 y3="1.518795"
                                 z3="-0.032501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.654327"
                                 y3="0.811318"
                                 z3="-0.103584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.333549"
                                 y3="-1.859504"
                                 z3="-0.06897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.060023"
                                 y3="-1.608608"
                                 z3="-0.109483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.706057"
                                 y3="-1.710398"
                                 z3="0.026976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.411567"
                                 y3="1.38644"
                                 z3="-0.567125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.447218"
                                 y3="1.061068"
                                 z3="0.045357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.071487"
                                 y3="-1.317042"
                                 z3="0.066499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.442594"
                                 y3="0.049595"
                                 z3="0.075737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.99379"
                                 y3="-0.966753"
                                 z3="0.069601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.575102"
                                 y3="2.320431"
                                 z3="0.652292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.455703"
                                 y3="-0.545517"
                                 z3="-0.101931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.969484"
                                 y3="1.857358"
                                 z3="-0.098851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.681437"
                                 y3="-2.898124"
                                 z3="-0.056123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.758099"
                                 y3="-2.444479"
                                 z3="-0.106207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.440126"
                                 y3="-2.772973"
                                 z3="0.021386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.359774"
                                 y3="1.335771"
                                 z3="-1.124329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.669373"
                                 y3="1.796163"
                                 z3="-1.272683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.712134"
                                 y3="2.123586"
                                 z3="0.052557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.851994"
                                 y3="-2.085931"
                                 z3="0.090475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.502474"
                                 y3="0.323506"
                                 z3="0.106757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.643127"
                                 y3="2.400472"
                                 z3="1.236532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.36387"
                                 y3="1.956154"
                                 z3="1.333789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.856825"
                                 y3="3.334601"
                                 z3="0.315003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.717678"
                                 y3="0.370942"
                                 z3="0.453889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.708201"
                                 y3="-0.385867"
                                 z3="-1.167062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.0679"
                                 y3="-1.377372"
                                 z3="0.275586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                        </bondArray>
                        <formula concise="C17H15NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">250.18739999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H15NO2/c1-3-18(11(2)19)12-8-9-14-13-6-4-5-7-15(13)17(20)16(14)10-12/h4-10H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,14,16,17,13,15,12,11,10,18,8,6,4,7,5,9,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:35O1O1NC3C3C3C3C3C3C3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s3;s1s5s7;s5s8;s4;s8s11;s6;s3;s7;s13;s15s16;s2s3;s14;s18;s10;s11;s12;s13;s14;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8642547 0.1721862 0.1453705</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 11325 NPrTT= 58435 LenC2= 9786 LenP2D= 31769.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 230 RedAO= T EigKep= 2.04D-04 NBF= 230</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 221 221 221 222 222 MxSgAt= 35 MxSgA2= 35.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-860.543878831806</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.645695237327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.101816405521</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.725796360025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.080101122698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.129459307052</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.596337052973</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.850140114452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.720680807400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.889230037819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.039089923367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.903265376273</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014035338454</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.907338479555</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004073103281</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.907581750829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000243271274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.907638439326</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000056688497</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.907643148431</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004709104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.907668119545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024971115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.907668058406</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000061140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.907668330005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000271600</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.907668396579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000066574</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.907668438882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000042302</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.907668439875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000993</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.907668439964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.907668439936</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.907668439990</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000054</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-860.907668440</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.566460163951e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.826775370287e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.697928494819e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=359206435.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      180460 IEndB=      180460 NGot=   939524096 MDV=   586480742</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   586480742 LenY=   586427401</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  26565 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    35.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     36 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523512 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=359036419.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 1.01D+03 2.17D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 105 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 2.05D+02 2.78D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 9.62D-01 8.55D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 5.75D-04 1.76D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">82 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 1.09D-07 2.27D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">14 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 1.12D-11 2.65D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 3.01D-15 6.77D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 518 with 108 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 219.32 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">359.989 -0.433 207.871 -3.259 -2.801 90.093</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">638.745 -11.457 506.084 -6.936 -15.772 144.501</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">PT2782.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Dec  9 17:32:29 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="70">-18.76184 -18.74411 -14.05793 -10.01426 -9.99188 -9.96671 -9.95509 -9.92973 -9.92489 -9.92374 -9.92329 -9.92124 -9.92048 -9.91890 -9.91887 -9.91853 -9.91795 -9.91279 -9.91107 -9.90677 -0.95866 -0.95174 -0.87690 -0.81806 -0.78092 -0.73768 -0.70444 -0.70359 -0.68879 -0.68515 -0.65456 -0.61352 -0.59353 -0.58912 -0.55292 -0.53690 -0.52699 -0.49388 -0.47122 -0.46403 -0.44946 -0.43003 -0.42588 -0.42005 -0.41714 -0.40211 -0.39746 -0.39026 -0.38812 -0.38477 -0.38132 -0.37167 -0.36708 -0.36226 -0.34930 -0.34147 -0.33765 -0.33061 -0.32848 -0.32602 -0.32025 -0.31340 -0.30889 -0.27997 -0.24227 -0.23993 -0.23745 -0.21017 -0.20709 -0.19392</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="160">-0.11938 -0.07413 -0.04158 -0.03942 -0.00493 0.01415 0.06125 0.07190 0.08442 0.08816 0.09640 0.09859 0.10654 0.11219 0.11626 0.11944 0.12200 0.12644 0.13094 0.13559 0.14270 0.15000 0.16080 0.16381 0.17551 0.18129 0.18936 0.19006 0.19570 0.21084 0.21311 0.22251 0.22514 0.23286 0.23726 0.24803 0.25127 0.25936 0.26331 0.26661 0.27503 0.28261 0.28777 0.29299 0.29713 0.30043 0.30534 0.31600 0.32080 0.32602 0.33299 0.34389 0.34600 0.34792 0.35454 0.35641 0.36168 0.36635 0.37312 0.37616 0.38220 0.38669 0.39524 0.39874 0.40470 0.40881 0.41284 0.41396 0.42114 0.42833 0.44608 0.45307 0.46094 0.47114 0.48175 0.48914 0.50090 0.52156 0.52399 0.52555 0.52851 0.55075 0.55892 0.57322 0.58433 0.60143 0.60722 0.63166 0.63766 0.65863 0.66288 0.68430 0.68950 0.70880 0.73132 0.76537 0.77069 0.78629 0.80231 0.81207 0.82337 0.83035 0.84756 0.86203 0.87799 0.90593 0.92914 0.94126 0.94851 0.96559 0.97625 0.98886 0.99192 1.01070 1.02941 1.04912 1.06129 1.07603 1.08172 1.09480 1.09974 1.11629 1.13130 1.15437 1.16627 1.18077 1.18958 1.20936 1.21389 1.23534 1.24962 1.28298 1.30092 1.34814 1.39046 1.43823 1.46262 1.56117 1.66883 1.70916 22.24843 22.40861 22.44380 22.51016 22.51162 22.56908 22.58817 22.60057 22.60853 22.62148 22.62866 22.67158 22.69959 22.72735 22.75179 22.78358 22.81699 31.51653 41.54203 41.55203</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="35">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="35">-0.160980 -0.273641 -0.209843 0.303213 0.184810 0.286835 0.223596 0.458051 -0.321007 -0.580686 -0.420981 -0.339996 -0.402641 -0.401303 -0.420234 -0.217624 -0.234993 0.218348 -0.662292 -0.807385 0.288351 0.246241 0.312319 0.248447 0.248040 0.245554 0.278449 0.230398 0.235223 0.249741 0.220217 0.225507 0.239131 0.238973 0.272163</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">O O N C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.160980 -0.273641 -0.209843 0.303213 0.184810 0.286835 0.223596 0.458051 -0.321007 -0.292335 -0.174740 -0.027678 -0.154194 0.092291 -0.141785 0.012774 0.000230 0.218348 0.033173 -0.057118</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">4.89413236e-01 5.44228119e-02 -4.42219502e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.59989450e+02 -4.32872436e-01 2.07870863e+02 -3.25897571e+00 -2.80107913e+00 9.00934652e+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">-3.3054 0.0002 0.0004 0.0006 2.2515 9.6806 22.5207 44.7661 74.2855</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="99">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="99">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="99">22.3610 44.7588 74.2811 105.4806 122.5918 136.4665 151.7467 161.9640 186.5747 201.7606 210.9469 229.5678 250.5217 293.7412 335.8174 356.9775 402.9598 421.0576 432.3568 448.2705 464.7673 494.8575 516.4184 543.7470 561.6318 579.9736 596.0195 609.6316 638.7753 667.4491 690.3605 725.8708 753.4914 768.6510 784.9292 799.3209 832.6656 855.8557 865.8698 898.9416 921.3461 946.2571 958.4390 968.5642 978.5624 992.7299 996.3547 1004.9958 1028.6075 1031.8103 1072.6076 1078.5066 1097.8216 1111.5251 1134.2095 1160.1147 1172.3886 1187.8945 1226.9447 1239.6350 1251.4657 1293.6551 1294.6840 1339.5530 1348.0701 1364.2033 1380.0497 1393.7421 1401.0628 1445.1854 1448.7813 1449.6779 1458.3202 1467.6676 1476.1617 1486.4755 1492.6753 1514.8076 1587.9241 1590.2868 1598.9641 1603.6460 1624.4614 1638.6163 2991.6257 2993.0064 3038.1114 3080.3387 3081.7934 3089.6693 3105.9094 3129.2807 3130.9892 3139.5737 3142.4156 3151.7977 3167.2351 3172.3823 3211.6825</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="99">5.4747 4.7042 3.8299 4.7089 4.5740 3.7976 6.4839 3.0059 1.1765 1.1143 2.7282 7.5756 5.1334 6.1074 4.3388 4.4745 3.3602 3.2013 3.2997 3.8554 3.9438 4.1972 5.5962 4.8053 3.3707 4.8094 3.9275 3.6282 6.6939 5.7411 4.0352 5.9952 1.4873 2.7339 2.7322 1.6721 2.7475 1.5770 3.2164 1.4800 1.7536 2.4229 3.6370 1.4770 1.3941 2.6477 1.3568 2.2080 1.6644 2.1048 2.7312 2.4038 1.9622 2.8997 1.9401 1.6519 1.1964 2.0418 2.3257 3.5445 1.6207 1.5354 1.6181 2.1036 1.5513 4.4451 1.2272 2.6676 1.2942 2.5440 1.2785 2.0323 3.7291 1.0526 1.0528 2.2343 1.2728 1.0930 6.7243 8.0811 7.4255 8.0588 7.8039 9.9146 1.0390 1.0366 1.0646 1.0973 1.0971 1.0998 1.1010 1.0860 1.0985 1.0913 1.0902 1.0950 1.1002 1.0907 1.0930</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="99">0.0016 0.0056 0.0125 0.0309 0.0405 0.0417 0.0880 0.0465 0.0241 0.0267 0.0715 0.2352 0.1898 0.3105 0.2883 0.3360 0.3215 0.3344 0.3634 0.4565 0.5019 0.6056 0.8793 0.8371 0.6264 0.9532 0.8220 0.7945 1.6093 1.5069 1.1331 1.8611 0.4975 0.9517 0.9918 0.6295 1.1224 0.6806 1.4208 0.7047 0.8771 1.2782 1.9684 0.8163 0.7866 1.5374 0.7936 1.3140 1.0376 1.3203 1.8514 1.6474 1.3933 2.1108 1.4705 1.3099 0.9689 1.6975 2.0628 3.2092 1.4955 1.5139 1.5981 2.2240 1.6611 4.8741 1.3770 3.0530 1.4968 3.1305 1.5811 2.5164 4.6726 1.3359 1.3516 2.9087 1.6709 1.4777 9.9898 12.0413 11.1855 12.2106 12.1334 15.6848 5.4787 5.4711 5.7893 6.1342 6.1390 6.1858 6.2578 6.2654 6.3448 6.3380 6.3427 6.4089 6.5028 6.4675 6.6428</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="99">7.0139 1.6433 1.4746 2.3376 1.9534 1.0766 0.1113 0.2736 0.8408 0.4002 2.2081 0.3815 5.1639 3.3159 0.1781 5.4846 1.0278 5.1732 1.0101 3.1633 4.7062 7.6559 3.3745 2.0852 3.4037 1.8537 6.1772 1.2649 4.8922 0.3210 0.5017 0.2208 80.6513 8.8083 28.4509 27.5544 0.4365 32.8377 14.2677 0.9424 13.5134 12.3752 26.1420 5.9246 1.5932 37.1218 0.0828 12.6873 6.3397 2.5563 7.0460 5.4643 9.6795 10.6261 79.3903 27.1364 9.2205 32.4742 32.9979 14.0229 232.4858 50.9835 5.3991 145.4225 91.5183 54.6953 43.3010 15.2495 36.6845 9.3774 19.5754 28.5865 240.9742 2.3024 10.3564 59.2280 23.0469 15.3326 174.0557 21.8396 97.9044 121.2814 57.9422 45.4314 12.0948 19.0723 20.5676 12.2278 8.2583 27.3288 51.9733 3.2440 6.7950 5.9530 6.6320 17.6359 37.5917 6.1495 8.2227</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="35">8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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