<?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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000266067</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.12894"
                        y3="-2.06381"
                        z3="0.10901"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.11911"
                        y3="1.89284"
                        z3="-1.45591"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.06508"
                        y3="2.74983"
                        z3="0.62882"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.37665"
                        y3="0.3108"
                        z3="0.32265"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.4694"
                        y3="-0.77088"
                        z3="-0.41876"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.85219"
                        y3="0.01523"
                        z3="0.19365"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.9484"
                        y3="-0.59975"
                        z3="-0.1527"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.0850"
                        y3="1.68876"
                        z3="-0.26915"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.55716"
                        y3="-0.49506"
                        z3="1.29362"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.51796"
                        y3="0.2251"
                        z3="-1.02408"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.69597"
                        y3="0.27546"
                        z3="-0.95414"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.57331"
                        y3="-1.31358"
                        z3="0.87817"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.91899"
                        y3="-0.78776"
                        z3="1.17515"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.87857"
                        y3="-0.06825"
                        z3="-1.13568"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.06257"
                        y3="0.43842"
                        z3="-0.71629"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.94213"
                        y3="-1.14956"
                        z3="1.10906"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.58172"
                        y3="-0.57501"
                        z3="-0.03738"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.68711"
                        y3="-0.27287"
                        z3="0.31436"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.07381"
                        y3="0.27226"
                        z3="1.40108"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.24065"
                        y3="-0.7580"
                        z3="-1.51058"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.04702"
                        y3="-0.67103"
                        z3="2.23945"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.97106"
                        y3="0.62746"
                        z3="-1.88193"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.20813"
                        y3="0.83518"
                        z3="-1.75757"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.98585"
                        y3="-2.00807"
                        z3="1.48241"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.80786"
                        y3="-2.27831"
                        z3="-0.08905"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.46391"
                        y3="-1.18343"
                        z3="2.03127"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.39258"
                        y3="0.09953"
                        z3="-2.08172"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.64221"
                        y3="1.1190"
                        z3="-1.33754"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.42768"
                        y3="-1.70857"
                        z3="1.9066"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.64247"
                        y3="-0.80265"
                        z3="-0.12693"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.2715"
                        y3="2.65447"
                        z3="1.60557"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.09765"
                        y3="3.68708"
                        z3="0.29172"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.75271"
                        y3="-0.14594"
                        z3="0.49473"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a32" order="S"/>
                  <bond atomRefs2="a3 a31" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
               </bondArray>
               <formula concise="C15H15NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">226.16599999999988</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/C15H15NO2/c16-15(18)13(11-7-3-1-4-8-11)14(17)12-9-5-2-6-10-12/h1-10,13-14,17H,16H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,13,14,15,16,9,10,11,12,6,7,4,5,8,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,18.1/rA:33OO1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s2s3s4;s6;s6;s7;s7;s9;s10;s11;s12;s13s14;s15s16;s4;s5;s9;s10;s11;s12;s1;s13;s14;s15;s16;s17;s3;s3;s18;/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-20378.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=000266067.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">000266067</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">16 16 14 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="33">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 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="33">0 0 2 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="33">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="34">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 1 2 3 3 3 4 4 4 4 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">5 25 8 8 31 32 5 6 8 19 7 20 9 10 11 12 13 21 14 22 15 23 16 24 17 26 17 27 18 28 18 29 30 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.4374 0.9812 1.2214 1.3902 1.0029 1.0092 1.5606 1.5104 1.5278 1.1208 1.5125 1.1156 1.4026 1.4036 1.4026 1.401 1.398 1.0889 1.3963 1.094 1.3967 1.094 1.3978 1.092 1.3981 1.0892 1.3991 1.0896 1.3994 1.0886 1.3983 1.0883 1.0886 1.0882</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="55">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">5 8 8 31 5 5 5 6 6 8 1 1 1 4 4 7 4 4 9 5 5 11 2 2 3 6 6 13 6 6 14 7 7 15 7 7 16 9 9 17 10 10 17 11 11 18 12 12 18 13 13 14 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">25 31 32 32 6 8 19 8 19 19 4 7 20 7 20 20 9 10 10 11 12 12 3 4 4 13 21 21 14 22 22 15 23 23 16 24 24 17 26 26 17 27 27 18 28 28 18 29 29 14 30 30 16 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="55">110.4045 123.6134 119.6947 116.5392 110.696 109.7325 106.6663 109.2633 109.8418 110.6193 108.6996 105.5935 108.7332 111.6008 110.2298 111.7998 119.6853 120.5457 119.7597 119.4265 120.5286 120.0435 119.8483 123.9873 116.1638 119.9563 120.2978 119.7446 120.0077 119.8778 120.1121 119.8031 120.0821 120.1127 119.9046 119.4206 120.6654 120.2255 119.7881 119.9864 120.2026 119.7814 120.016 120.1859 119.7843 120.0295 120.0944 119.8479 120.0572 119.8477 120.094 120.0583 119.9675 119.9881 120.0441</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="82">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">25 25 25 31 31 32 32 6 6 6 8 8 8 19 19 19 5 5 8 8 19 19 5 5 6 6 19 19 1 1 4 4 20 20 4 4 10 10 4 4 9 9 5 5 12 12 5 5 11 11 6 6 21 21 6 6 22 22 7 7 23 23 7 7 24 24 9 9 26 26 10 10 27 27 11 11 28 28 12 12 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">5 5 5 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="82">4 7 20 2 4 2 4 1 7 20 1 7 20 1 7 20 9 10 9 10 9 10 2 3 2 3 2 3 11 12 11 12 11 12 13 21 13 21 14 22 14 22 15 23 15 23 16 24 16 24 17 26 17 26 17 27 17 27 18 28 18 28 18 29 18 29 14 30 14 30 13 30 13 30 16 33 16 33 15 33 15 33</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="82">64.5184 -175.616 -55.499 176.7168 -3.006 1.3696 -178.3531 -56.4767 -172.5324 62.6068 -177.1525 66.7919 -58.069 62.9855 -53.0702 -177.931 105.5499 -73.3384 -133.4958 47.6159 -11.9827 169.1289 36.7761 -143.5139 -84.7629 94.947 154.1957 -26.0943 155.8126 -23.7555 -86.2505 94.1815 37.7303 -141.8378 -179.131 0.4648 -0.2339 179.3619 179.1728 -1.3996 0.2853 179.7129 -179.9327 0.5918 -0.3625 -179.838 179.736 0.8463 0.1706 -178.7191 0.0702 -179.967 -179.5279 0.4349 -0.173 179.7763 -179.5992 0.35 0.2766 -179.9044 179.7519 -0.4291 0.1082 -179.6694 178.9838 -0.7938 0.0431 -179.9329 -179.9196 0.1044 0.0084 179.9844 -179.9407 0.0353 0.0013 179.797 -179.8173 -0.0216 -0.1944 -179.99 179.5827 -0.2129</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">181</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">198</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">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 9591 NPrTT= 49251 LenC2= 8717 LenP2D= 28802.</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= 210 RedAO= T EigKep= 8.78D-04 NBF= 210</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210</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 9 out of a maximum of 181</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="93">0.00265 0.00446 0.00566 0.00600 0.01053 0.01503 0.01525 0.01729 0.01803 0.02034 0.02064 0.02077 0.02088 0.02100 0.02104 0.02105 0.02108 0.02109 0.02113 0.02114 0.02114 0.02116 0.02119 0.02120 0.02130 0.03805 0.05217 0.05324 0.05483 0.05997 0.06120 0.07906 0.15393 0.15776 0.15916 0.15998 0.15999 0.15999 0.16000 0.16000 0.16001 0.16001 0.16006 0.16036 0.16405 0.16682 0.17769 0.18911 0.21788 0.21972 0.21997 0.22034 0.22358 0.23083 0.23631 0.23965 0.25013 0.25572 0.26377 0.27589 0.30066 0.31503 0.32067 0.32846 0.34075 0.34437 0.34606 0.34861 0.34908 0.34942 0.34974 0.34980 0.35015 0.35111 0.35360 0.39714 0.41636 0.41739 0.41869 0.42188 0.45230 0.45345 0.45453 0.45562 0.45889 0.45935 0.46120 0.46175 0.46474 0.47074 0.50110 0.51231 0.82666</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-9.83551030D-08.</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">0.00138460 0.00000100</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000060 0.00000010</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="171">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="171">2.77043 1.87574 2.39999 2.60768 1.92380 1.92817 2.99106 2.89364 2.90588 2.09189 2.87605 2.09613 2.68307 2.68599 2.67801 2.67840 2.67214 2.07269 2.66866 2.07039 2.67038 2.07188 2.66951 2.06829 2.67106 2.07074 2.67410 2.07080 2.67253 2.07099 2.67370 2.07154 2.07058 2.07127 1.89245 2.13260 2.06884 2.08050 1.93320 1.90381 1.85810 1.95115 1.89621 1.91910 1.91145 1.87650 1.93608 1.95290 1.86521 1.92249 2.08515 2.12138 2.07547 2.09941 2.10100 2.08242 2.12693 2.13629 2.01996 2.10717 2.08492 2.09109 2.09870 2.07963 2.10465 2.10028 2.08749 2.09541 2.09955 2.07432 2.10865 2.09458 2.09190 2.09670 2.10327 2.08724 2.09267 2.09809 2.08964 2.09543 2.09886 2.09128 2.09301 2.08714 2.09752 2.09853 2.08714 2.09779 2.09820 0.94838 3.07390 -1.10626 -3.09921 0.04197 -0.01171 3.12947 -0.91288 -2.99184 1.18558 -3.06755 1.13667 -0.96909 1.14557 -0.93339 -3.03916 1.78992 -1.29874 -2.36611 0.82841 -0.24514 2.94939 0.91627 -2.22491 -1.22769 1.91431 2.94778 -0.19340 2.60594 -0.56420 -1.57776 1.53528 0.49435 -2.67579 -3.09928 0.04502 -0.00922 3.13509 3.09848 -0.06521 0.00953 3.12903 3.10596 -0.03214 -0.00739 3.13771 -3.10852 0.07207 0.00479 -3.09780 0.00469 -3.13864 -3.13962 0.00023 -0.00538 3.13531 -3.12456 0.01613 0.00299 3.13675 3.14107 -0.00835 0.00221 -3.12913 3.10403 -0.02732 -0.00036 -3.14158 -3.14021 0.00175 0.00072 -3.14124 -3.13997 0.00125 0.00404 3.13460 -3.12970 0.00086 -0.00664 -3.13719 3.12470 -0.00586</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="171">-0.00004 0.00003 0.00011 -0.00001 -0.00001 -0.00004 0.00004 0.00001 0.00001 0.00001 -0.00008 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00000 0.00002 -0.00001 -0.00004 0.00003 0.00005 -0.00001 -0.00001 0.00004 -0.00003 0.00001 -0.00003 -0.00002 0.00004 -0.00003 0.00004 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00004 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="171">-0.00003 -0.00001 -0.00006 0.00004 0.00001 0.00002 0.00009 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00004 0.00000 -0.00003 -0.00005 -0.00003 -0.00008 0.00009 0.00004 0.00001 0.00000 0.00001 0.00004 0.00001 -0.00001 -0.00005 -0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00005 -0.00006 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 -0.00009 -0.00012 -0.00022 -0.00007 -0.00014 0.00001 -0.00015 -0.00016 -0.00010 -0.00021 -0.00022 -0.00016 -0.00017 -0.00018 -0.00012 -0.00032 -0.00029 -0.00033 -0.00030 -0.00023 -0.00020 0.00018 0.00002 0.00020 0.00004 0.00007 -0.00008 -0.00011 -0.00011 -0.00010 -0.00010 -0.00014 -0.00014 0.00003 0.00008 0.00001 0.00005 -0.00002 0.00003 0.00000 0.00005 0.00003 0.00006 0.00003 0.00005 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00005 -0.00005 -0.00001 -0.00001 -0.00006 -0.00006 -0.00002 -0.00001 -0.00004 -0.00003 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="171">-0.00011 0.00008 0.00011 -0.00001 0.00000 -0.00005 0.00027 -0.00001 0.00002 0.00000 -0.00020 0.00005 0.00002 0.00004 0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00003 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00008 -0.00019 0.00004 0.00017 -0.00012 -0.00021 0.00011 0.00033 0.00006 -0.00018 0.00010 -0.00019 0.00028 -0.00022 -0.00025 0.00028 -0.00010 0.00015 -0.00007 0.00000 -0.00002 0.00002 0.00005 0.00000 -0.00005 0.00005 -0.00005 0.00000 0.00001 0.00003 -0.00004 -0.00003 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00005 0.00003 0.00004 -0.00003 -0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00001 -0.00005 0.00001 0.00004 0.00000 -0.00001 0.00001 0.00056 0.00024 0.00064 0.00001 -0.00036 0.00042 0.00004 0.00010 0.00040 0.00034 -0.00009 0.00021 0.00016 0.00017 0.00048 0.00042 -0.00194 -0.00155 -0.00207 -0.00168 -0.00204 -0.00165 -0.00039 -0.00001 -0.00030 0.00007 -0.00048 -0.00010 0.00009 0.00013 -0.00004 0.00000 -0.00030 -0.00027 0.00026 0.00040 -0.00012 0.00003 -0.00023 -0.00005 0.00015 0.00034 -0.00013 0.00001 -0.00017 -0.00003 -0.00003 0.00009 0.00000 0.00012 0.00002 0.00003 -0.00012 -0.00012 -0.00010 -0.00008 -0.00029 -0.00027 0.00021 0.00014 0.00007 0.00000 0.00011 0.00000 -0.00001 -0.00013 0.00003 0.00004 0.00003 0.00004 0.00000 0.00000 -0.00002 -0.00002 -0.00009 -0.00006 -0.00002 0.00002 -0.00007 -0.00011 0.00005 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="171">-0.00014 0.00007 0.00005 0.00002 0.00000 -0.00003 0.00036 -0.00004 0.00000 -0.00001 -0.00020 0.00005 0.00005 0.00004 0.00000 0.00003 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00003 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00003 0.00001 0.00000 0.00000 -0.00008 -0.00015 0.00004 0.00013 -0.00017 -0.00024 0.00004 0.00042 0.00011 -0.00017 0.00010 -0.00018 0.00032 -0.00022 -0.00026 0.00024 -0.00011 0.00017 -0.00008 0.00001 -0.00004 0.00003 0.00006 0.00005 -0.00011 0.00005 -0.00005 -0.00001 0.00001 0.00003 -0.00004 -0.00003 0.00003 -0.00001 -0.00001 0.00003 -0.00002 0.00002 -0.00005 0.00003 0.00004 -0.00003 -0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00001 -0.00005 0.00002 0.00003 0.00000 -0.00001 0.00001 0.00046 0.00015 0.00052 -0.00021 -0.00043 0.00028 0.00006 -0.00005 0.00024 0.00024 -0.00030 -0.00001 -0.00001 0.00001 0.00030 0.00030 -0.00226 -0.00184 -0.00240 -0.00198 -0.00227 -0.00185 -0.00021 0.00001 -0.00011 0.00011 -0.00040 -0.00018 -0.00002 0.00002 -0.00014 -0.00010 -0.00044 -0.00040 0.00029 0.00048 -0.00011 0.00008 -0.00026 -0.00002 0.00016 0.00040 -0.00010 0.00006 -0.00013 0.00002 -0.00006 0.00008 -0.00002 0.00012 0.00002 0.00002 -0.00018 -0.00017 -0.00011 -0.00009 -0.00035 -0.00033 0.00019 0.00013 0.00004 -0.00003 0.00011 0.00000 -0.00003 -0.00014 0.00004 0.00004 0.00003 0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00010 -0.00007 -0.00004 0.00000 -0.00005 -0.00009 0.00006 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="171">2.77029 1.87581 2.40004 2.60770 1.92381 1.92814 2.99142 2.89361 2.90589 2.09188 2.87586 2.09617 2.68312 2.68603 2.67801 2.67842 2.67214 2.07268 2.66869 2.07038 2.67040 2.07188 2.66950 2.06832 2.67106 2.07075 2.67411 2.07080 2.67253 2.07100 2.67373 2.07155 2.07058 2.07127 1.89238 2.13245 2.06888 2.08063 1.93303 1.90356 1.85813 1.95157 1.89632 1.91893 1.91155 1.87632 1.93640 1.95268 1.86495 1.92273 2.08504 2.12155 2.07539 2.09943 2.10096 2.08245 2.12699 2.13634 2.01985 2.10723 2.08487 2.09108 2.09871 2.07966 2.10461 2.10025 2.08753 2.09540 2.09954 2.07434 2.10863 2.09460 2.09186 2.09672 2.10332 2.08721 2.09266 2.09810 2.08960 2.09545 2.09885 2.09127 2.09302 2.08709 2.09754 2.09856 2.08714 2.09778 2.09822 0.94884 3.07405 -1.10574 -3.09942 0.04155 -0.01143 3.12953 -0.91293 -2.99160 1.18582 -3.06786 1.13666 -0.96910 1.14558 -0.93309 -3.03885 1.78767 -1.30058 -2.36851 0.82643 -0.24741 2.94753 0.91606 -2.22490 -1.22780 1.91443 2.94738 -0.19358 2.60592 -0.56418 -1.57790 1.53518 0.49391 -2.67620 -3.09899 0.04551 -0.00933 3.13517 3.09822 -0.06523 0.00969 3.12942 3.10586 -0.03208 -0.00752 3.13773 -3.10858 0.07216 0.00477 -3.09768 0.00470 -3.13862 -3.13980 0.00006 -0.00549 3.13522 -3.12491 0.01580 0.00318 3.13689 3.14110 -0.00838 0.00232 -3.12913 3.10399 -0.02746 -0.00032 -3.14154 -3.14018 0.00178 0.00074 -3.14123 -3.13998 0.00124 0.00394 3.13453 -3.12973 0.00086 -0.00669 -3.13728 3.12476 -0.00583</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">0.000110 0.000017 0.006903 0.001385</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">-1.679915e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="34">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 1 2 3 3 3 4 4 4 4 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">5 25 8 8 31 32 5 6 8 19 7 20 9 10 11 12 13 21 14 22 15 23 16 24 17 26 17 27 18 28 18 29 30 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.4661 0.9926 1.27 1.3799 1.018 1.0203 1.5828 1.5313 1.5377 1.107 1.5219 1.1092 1.4198 1.4214 1.4171 1.4173 1.414 1.0968 1.4122 1.0956 1.4131 1.0964 1.4126 1.0945 1.4135 1.0958 1.4151 1.0958 1.4142 1.0959 1.4149 1.0962 1.0957 1.0961</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">-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 =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="55">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">5 8 8 31 5 5 5 6 6 8 1 1 1 4 4 7 4 4 9 5 5 11 2 2 3 6 6 13 6 6 14 7 7 15 7 7 16 9 9 17 10 10 17 11 11 18 12 12 18 13 13 14 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">25 31 32 32 6 8 19 8 19 19 4 7 20 7 20 20 9 10 10 11 12 12 3 4 4 13 21 21 14 22 22 15 23 23 16 24 24 17 26 26 17 27 27 18 28 28 18 29 29 14 30 30 16 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="55">108.4296 122.1892 118.5356 119.2037 110.764 109.08 106.4612 111.7928 108.6451 109.9562 109.5179 107.5156 110.9292 111.8929 106.8686 110.1508 119.47 121.5463 118.9156 120.2875 120.3785 119.3141 121.8641 122.4004 115.7354 120.7321 119.4571 119.8106 120.2464 119.1539 120.5874 120.3372 119.6046 120.0579 120.2955 118.8496 120.8165 120.0108 119.8572 120.1319 120.5087 119.5901 119.9011 120.2117 119.7273 120.0595 120.2556 119.8214 119.9204 119.5841 120.1792 120.2367 119.5841 120.1946 120.2183</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="81">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="81">25 25 25 31 31 32 32 6 6 6 8 8 8 19 19 19 5 5 8 8 19 19 5 5 6 6 19 19 1 1 4 4 20 20 4 4 10 10 4 4 9 9 5 5 12 12 5 5 11 11 6 6 21 21 6 6 22 22 7 7 23 23 7 7 24 24 9 9 26 26 10 10 27 27 11 11 28 28 12 12 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">5 5 5 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="81">4 7 20 2 4 2 4 1 7 20 1 7 20 1 7 20 9 10 9 10 9 10 2 3 2 3 2 3 11 12 11 12 11 12 13 21 13 21 14 22 14 22 15 23 15 23 16 24 16 24 17 26 17 26 17 27 17 27 18 28 18 28 18 29 18 29 14 30 14 30 13 30 13 30 16 33 16 33 15 33 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="81">54.3382 176.1216 -63.3838 -177.5715 2.405 -0.6709 179.3056 -52.3043 -171.4201 67.9287 -175.7579 65.1263 -55.525 65.6363 -53.4795 -174.1308 102.5551 -74.4123 -135.5681 47.4645 -14.0452 168.9873 52.4984 -127.478 -70.3417 109.6819 168.8954 -11.081 149.3094 -32.3265 -90.3991 87.9649 28.3244 -153.3116 -177.5756 2.5797 -0.528 179.6273 177.5298 -3.7362 0.546 179.28 177.9582 -1.8414 -0.4232 179.7773 -178.1053 4.1294 0.2746 -177.4908 0.2686 -179.8309 -179.8872 0.0133 -0.3085 179.64 -179.0242 0.9243 0.1713 179.7228 179.9699 -0.4786 0.1267 -179.2861 177.8476 -1.5652 -0.0207 -179.9994 -179.921 0.1003 0.0415 -179.9798 -179.9068 0.0718 0.2317 179.5993 -179.3183 0.0493 -0.3803 -179.7477 179.0319</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.128938"
                                 y3="-2.063815"
                                 z3="0.109013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.119114"
                                 y3="1.892839"
                                 z3="-1.455908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.065079"
                                 y3="2.749828"
                                 z3="0.628816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.376647"
                                 y3="0.310798"
                                 z3="0.322654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.469402"
                                 y3="-0.770882"
                                 z3="-0.418758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.852193"
                                 y3="0.015231"
                                 z3="0.193649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.948402"
                                 y3="-0.599746"
                                 z3="-0.152703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.085004"
                                 y3="1.688757"
                                 z3="-0.269153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.557163"
                                 y3="-0.495055"
                                 z3="1.293616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.517963"
                                 y3="0.225099"
                                 z3="-1.024077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.695968"
                                 y3="0.275464"
                                 z3="-0.954139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.573313"
                                 y3="-1.313578"
                                 z3="0.878169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.918991"
                                 y3="-0.787756"
                                 z3="1.175147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.878571"
                                 y3="-0.06825"
                                 z3="-1.135683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.062572"
                                 y3="0.438423"
                                 z3="-0.716287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.94213"
                                 y3="-1.149563"
                                 z3="1.109062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.581719"
                                 y3="-0.575006"
                                 z3="-0.037378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.687109"
                                 y3="-0.272871"
                                 z3="0.314361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.073805"
                                 y3="0.272257"
                                 z3="1.401077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.240653"
                                 y3="-0.758001"
                                 z3="-1.510579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.047023"
                                 y3="-0.671026"
                                 z3="2.239449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.971063"
                                 y3="0.627462"
                                 z3="-1.881932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.208134"
                                 y3="0.835175"
                                 z3="-1.757568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.985846"
                                 y3="-2.008072"
                                 z3="1.482405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.807863"
                                 y3="-2.278313"
                                 z3="-0.089053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.463909"
                                 y3="-1.183425"
                                 z3="2.031274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.392578"
                                 y3="0.099529"
                                 z3="-2.081719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.642211"
                                 y3="1.119004"
                                 z3="-1.337536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.427681"
                                 y3="-1.708567"
                                 z3="1.906597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.642469"
                                 y3="-0.802649"
                                 z3="-0.12693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.271495"
                                 y3="2.654466"
                                 z3="1.605574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.097648"
                                 y3="3.68708"
                                 z3="0.291716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.752713"
                                 y3="-0.145936"
                                 z3="0.494725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a31" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                        </bondArray>
                        <formula concise="C15H15NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">226.16599999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H15NO2/c16-15(18)13(11-7-3-1-4-8-11)14(17)12-9-5-2-6-10-12/h1-10,13-14,17H,16H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,13,14,15,16,9,10,11,12,6,7,4,5,8,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,18.1/rA:33OO1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s2s3s4;s6;s6;s7;s7;s9;s10;s11;s12;s13s14;s15s16;s4;s5;s9;s10;s11;s12;s1;s13;s14;s15;s16;s17;s3;s3;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 4.254901 0.000000 4.845513 2.261511 0.000000 2.437221 2.431443 2.477837 0.000000 1.437405 2.879894 3.711938 1.560616 0.000000 2.873060 3.183159 3.295629 1.510377 2.526424 0.000000 2.349988 3.355237 3.985539 2.541832 1.512453 3.865576 0.000000 3.777642 1.221352 1.390186 1.527764 2.525781 2.477465 3.063584 0.000000 3.328578 4.519334 4.145082 2.519289 3.488324 1.402605 4.733172 3.650048 0.000000 3.678193 3.149922 3.888824 2.531060 3.206671 1.403621 4.624725 2.937941 2.427315 0.000000 3.632102 3.083480 4.031328 3.327523 2.517751 4.697968 1.402550 3.193808 5.765543 5.214643 0.000000 2.670098 4.663917 4.851243 3.413130 2.530411 4.671125 1.400988 4.170973 5.211944 5.648642 2.428467 0.000000 4.376151 5.514919 5.259811 3.805492 4.668920 2.424826 6.018707 4.787335 1.397957 2.797381 7.030077 6.520329 0.000000 4.646684 4.464292 5.059421 3.812335 4.462347 2.424933 5.933157 4.269555 2.798174 1.396339 6.586020 6.872645 2.420590 0.000000 4.734532 4.267696 4.918272 4.560960 3.802869 5.999293 2.421804 4.354957 6.980830 6.591182 1.396687 2.798158 8.293756 7.968335 0.000000 4.046775 5.518218 5.611917 4.626330 3.812804 5.980711 2.422664 5.115989 6.534772 6.940661 2.800075 1.397810 7.869720 8.208013 2.422417 0.000000 4.942497 5.495482 5.647864 4.312413 5.069284 2.802154 6.531186 5.039721 2.424204 2.423393 7.384340 7.251083 1.398102 1.399104 8.729933 8.619770 0.000000 4.901691 5.356373 5.640823 5.097290 4.309818 6.546758 2.797412 5.192450 7.313534 7.345233 2.423717 2.422619 8.664353 8.689958 1.399364 1.398260 9.280419 0.000000 2.677268 3.290269 2.595153 1.120801 2.166798 2.164858 2.695170 2.190038 2.601419 3.443473 3.635752 3.129783 3.995013 4.585558 4.649780 4.270197 4.807109 4.913697 0.000000 2.083437 2.654188 4.120115 2.210008 1.115601 2.807541 2.187528 2.762936 3.969940 2.968692 2.721442 3.384684 4.951429 4.193365 4.082817 4.551568 5.045699 4.830810 3.104522 0.000000 3.348645 4.992115 4.269014 2.725479 3.661752 2.166611 4.657348 3.963733 1.088948 3.416932 5.795758 4.859368 2.156532 3.887084 6.877093 6.113651 3.408496 7.015200 2.342272 4.393602 0.000000 3.951815 2.480225 3.800141 2.739094 3.170507 2.167255 4.456285 2.699004 3.418722 1.094034 4.771360 5.660137 3.891400 2.163213 6.148107 6.860737 3.415235 7.068632 3.808399 2.636114 4.321761 0.000000 4.026329 2.360859 3.811590 3.359075 2.719379 4.578844 2.168421 2.863994 5.812684 4.821431 1.093964 3.420176 6.984009 6.184731 2.163474 3.894033 7.144912 3.415549 3.937151 2.543658 6.029191 4.186203 0.000000 2.310286 5.228334 5.250954 3.507642 2.728491 4.526057 2.158324 4.585076 4.792055 5.617277 3.414024 1.092035 6.037440 6.708851 3.890035 2.168748 6.891758 3.416441 3.073870 3.683250 4.315651 5.824254 4.316352 0.000000 0.981242 4.486211 5.133154 2.656868 2.003112 2.535920 3.227791 4.036410 2.855142 3.172662 4.421197 3.646722 3.674109 3.925438 5.612060 5.027125 4.140763 5.863383 3.043803 2.330552 3.088820 3.607073 4.644781 3.216725 0.000000 5.056127 6.529007 6.065235 4.675232 5.523623 3.410968 6.799130 5.719808 2.157237 3.886620 7.893344 7.132257 1.089240 3.408204 9.103865 8.456543 2.159485 9.355107 4.667887 5.904118 2.479360 4.980640 7.933866 6.525384 4.365918 0.000000 5.470235 4.895198 5.753115 4.685440 5.211708 3.411446 6.664692 4.936217 3.887823 2.156051 7.179824 7.699445 3.408627 1.089650 8.571395 9.011585 2.161042 9.397904 5.550811 4.746408 4.976733 2.486436 6.649485 7.604555 4.740784 4.309034 0.000000 5.708982 4.590342 5.355811 5.347744 4.672061 6.763145 3.408011 4.879818 7.833207 7.222563 2.155554 3.886791 9.123787 8.605466 1.088633 3.409157 9.467891 2.160578 5.518858 4.788194 7.793900 6.653824 2.486306 4.978649 6.542460 9.978551 9.122530 0.000000 4.672976 6.545251 6.457159 5.446859 4.685563 6.733683 3.408376 6.053100 7.115926 7.782666 3.888318 2.156933 8.429107 8.996662 3.409163 1.088259 9.286188 2.159570 4.943945 5.487428 6.565750 7.794479 4.982280 2.496438 5.631887 8.907957 9.847479 4.308779 0.000000 5.912305 6.498283 6.655714 5.400997 6.118917 3.890744 7.593626 6.092023 3.410525 3.409351 8.448440 8.292789 2.160093 2.160616 9.801807 9.670189 1.088592 10.352564 5.873691 6.043807 4.306310 4.313290 8.183729 7.888865 5.054942 2.488341 2.489448 10.532472 10.313285 0.000000 4.966107 3.178887 1.002875 2.673896 4.047204 3.384922 4.313859 2.117067 3.903982 4.226524 4.584498 4.936337 5.033725 5.285704 5.393146 5.698403 5.630880 5.901211 2.399129 4.649477 3.822721 4.377211 4.557313 5.181700 5.243259 5.699734 6.091564 5.929928 6.419418 6.618200 0.000000 5.753882 2.504786 1.009236 3.409574 4.529503 4.158602 4.690381 2.083562 5.053917 4.534098 4.465708 5.610653 6.077664 5.652459 5.224028 6.232272 6.337993 6.061755 3.594592 4.798694 5.233198 4.285507 4.097204 6.117008 6.045730 6.896063 6.218187 5.468321 7.104226 7.299443 1.711368 0.000000 5.954316 6.300715 6.500010 6.148762 5.397998 7.612570 3.885600 6.166729 8.355486 8.417156 3.408882 3.408666 9.716829 9.768618 2.159769 2.159372 10.357013 1.088189 5.911402 5.897345 8.009723 8.118088 4.312707 4.316521 6.923076 10.383484 10.470208 2.488065 2.488154 11.431006 6.735527 6.834690 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9043562 0.2534587 0.2247160</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="59">-9.92344 -9.92328 -9.91207 -9.91164 -9.91076 -9.91041 -9.90679 -9.89978 -9.89202 -9.89165 -9.89104 -9.88787 -9.88700 -0.97896 -0.94140 -0.83135 -0.79682 -0.77419 -0.73445 -0.69126 -0.68755 -0.66661 -0.65266 -0.59615 -0.56026 -0.55654 -0.54049 -0.52983 -0.51311 -0.49249 -0.47251 -0.46597 -0.45424 -0.43574 -0.42003 -0.40747 -0.39931 -0.39384 -0.38658 -0.38266 -0.37593 -0.36448 -0.35647 -0.34890 -0.34334 -0.33384 -0.31647 -0.30962 -0.30815 -0.29684 -0.28855 -0.27233 -0.24033 -0.23752 -0.23345 -0.22884 -0.21593 -0.21315 -0.20434</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="146">-0.04990 -0.04616 -0.02623 -0.02312 -0.01583 0.05399 0.05849 0.08786 0.09082 0.09659 0.10941 0.11303 0.12022 0.12752 0.12984 0.13483 0.14046 0.14786 0.14995 0.15753 0.16408 0.18028 0.18294 0.19436 0.20102 0.20422 0.21281 0.22277 0.22820 0.23461 0.24650 0.25511 0.26510 0.27215 0.28070 0.28944 0.29117 0.29867 0.30443 0.30849 0.32200 0.32586 0.33764 0.34530 0.34877 0.35911 0.36324 0.36656 0.37053 0.37777 0.38140 0.38300 0.39335 0.40216 0.40725 0.41205 0.41422 0.42038 0.42634 0.42735 0.43719 0.45117 0.45995 0.46353 0.47377 0.48605 0.49271 0.49856 0.50747 0.52175 0.53133 0.54086 0.56785 0.57504 0.58013 0.59746 0.60826 0.61847 0.62859 0.64006 0.64665 0.65339 0.66419 0.67841 0.68662 0.70409 0.71963 0.73696 0.75535 0.76250 0.80396 0.80873 0.83439 0.84179 0.86581 0.89553 0.90003 0.91109 0.92876 0.93232 0.94955 0.95116 0.97532 0.98307 1.00556 1.00890 1.02889 1.05177 1.06397 1.07893 1.09147 1.11724 1.14236 1.18041 1.18710 1.19828 1.20828 1.26657 1.28158 1.31295 1.34622 1.36596 1.40465 1.45381 1.52707 1.54617 1.74398 1.78638 22.27798 22.37268 22.49954 22.54038 22.55561 22.56287 22.57502 22.62637 22.65442 22.68537 22.68678 22.70947 22.71620 22.79107 22.81463 31.46325 41.54608 41.58346</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="210">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
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                                 y3="-0.581371"
                                 z3="-0.181283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.080333"
                                 y3="1.732178"
                                 z3="-0.26809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.596839"
                                 y3="-0.55298"
                                 z3="1.273395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.621655"
                                 y3="0.244852"
                                 z3="-1.039739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.731293"
                                 y3="0.235445"
                                 z3="-1.021262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.528952"
                                 y3="-1.213881"
                                 z3="0.938958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.963655"
                                 y3="-0.901033"
                                 z3="1.172518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.986768"
                                 y3="-0.103177"
                                 z3="-1.137928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.103082"
                                 y3="0.424519"
                                 z3="-0.739634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.901109"
                                 y3="-1.026615"
                                 z3="1.217678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.662987"
                                 y3="-0.676884"
                                 z3="-0.035198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.692463"
                                 y3="-0.203658"
                                 z3="0.382016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.132184"
                                 y3="0.286875"
                                 z3="1.362978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.244581"
                                 y3="-0.625236"
                                 z3="-1.542699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.056878"
                                 y3="-0.730063"
                                 z3="2.21153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.100938"
                                 y3="0.703728"
                                 z3="-1.887463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.276856"
                                 y3="0.72405"
                                 z3="-1.891217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.916205"
                                 y3="-1.876034"
                                 z3="1.558638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.92181"
                                 y3="-2.184026"
                                 z3="-0.117566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.478137"
                                 y3="-1.345966"
                                 z3="2.031643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.524293"
                                 y3="0.074287"
                                 z3="-2.076222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.711306"
                                 y3="1.054605"
                                 z3="-1.398494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.355849"
                                 y3="-1.52891"
                                 z3="2.079416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.722139"
                                 y3="-0.945524"
                                 z3="-0.116405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.335261"
                                 y3="2.477015"
                                 z3="1.657998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.512636"
                                 y3="3.622623"
                                 z3="0.336159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.757986"
                                 y3="-0.062085"
                                 z3="0.59647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a31" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                        </bondArray>
                        <formula concise="C15H15NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">226.16599999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H15NO2/c16-15(18)13(11-7-3-1-4-8-11)14(17)12-9-5-2-6-10-12/h1-10,13-14,17H,16H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,13,14,15,16,9,10,11,12,6,7,4,5,8,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,18.1/rA:33OO1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s2s3s4;s6;s6;s7;s7;s9;s10;s11;s12;s13s14;s15s16;s4;s5;s9;s10;s11;s12;s1;s13;s14;s15;s16;s17;s3;s3;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 4.349245 0.000000 4.823001 2.316785 0.000000 2.491005 2.463832 2.472158 0.000000 1.466051 2.986331 3.618126 1.582800 0.000000 2.894921 3.148245 3.475108 1.531251 2.562900 0.000000 2.410118 3.548175 3.764911 2.572550 1.521943 3.911011 0.000000 3.828654 1.270021 1.379925 1.537728 2.541870 2.541194 3.068866 0.000000 3.320006 4.513241 4.368707 2.549470 3.507534 1.419821 4.758801 3.732415 0.000000 3.700115 3.088750 4.150460 2.577287 3.276772 1.421364 4.708969 3.043994 2.446985 0.000000 3.683154 3.381350 3.862353 3.416211 2.549534 4.799792 1.417141 3.273029 5.854575 5.352989 0.000000 2.782571 4.824051 4.517262 3.395164 2.550869 4.675312 1.417346 4.116381 5.179031 5.707179 2.446211 0.000000 4.354129 5.509592 5.572427 3.857174 4.705115 2.463198 6.059565 4.908089 1.414038 2.829857 7.136286 6.504334 0.000000 4.646094 4.415258 5.398841 3.870357 4.531331 2.456980 6.016675 4.402883 2.819345 1.412196 6.727602 6.928328 2.444436 0.000000 4.816332 4.567056 4.668374 4.639957 3.849576 6.097735 2.455220 4.408320 7.063761 6.733827 1.413106 2.824873 8.395573 8.116820 0.000000 4.167366 5.717939 5.224499 4.624879 3.849771 6.000486 2.454487 5.066589 6.515424 7.018476 2.823848 1.412646 7.865895 8.283732 2.444924 0.000000 4.927357 5.473127 6.011088 4.376866 5.127889 2.846574 6.599384 5.182522 2.448824 2.454737 7.515321 7.277454 1.413466 1.415071 8.863029 8.662318 0.000000 5.015444 5.615205 5.292210 5.141479 4.362041 6.612722 2.840530 5.191309 7.351905 7.464508 2.451161 2.451839 8.720069 8.811889 1.414241 1.414861 9.376698 0.000000 2.742351 3.340924 2.532412 1.106982 2.173397 2.157309 2.721778 2.179902 2.605360 3.460098 3.726493 3.084430 4.015914 4.611344 4.730476 4.244269 4.838585 4.947740 0.000000 2.131072 2.640562 3.980783 2.180493 1.109224 2.832846 2.170210 2.699554 4.001158 3.037323 2.682612 3.423956 5.015746 4.282604 4.078594 4.599020 5.134145 4.864763 3.068689 0.000000 3.347523 5.001976 4.414132 2.739227 3.660649 2.179578 4.655693 4.014708 1.096820 3.440956 5.857451 4.783655 2.178204 3.916163 6.927304 6.047586 3.441282 7.012691 2.336376 4.404763 0.000000 3.999852 2.394085 4.007914 2.779085 3.261446 2.176668 4.565520 2.786202 3.437478 1.095605 4.931537 5.753413 3.925360 2.183862 6.315484 6.975712 3.449793 7.219709 3.822973 2.717806 4.342746 0.000000 4.047390 2.734884 3.797110 3.492220 2.750370 4.722282 2.178414 3.034337 5.949661 4.995003 1.096389 3.439334 7.139421 6.362762 2.179670 3.920236 7.319074 3.444327 4.072392 2.464179 6.142331 4.377843 0.000000 2.434180 5.339113 4.933689 3.459824 2.739329 4.495181 2.168824 4.510244 4.711624 5.642862 3.431996 1.094491 5.972643 6.727524 3.918805 2.185775 6.874885 3.448028 2.985357 3.738598 4.186276 5.887973 4.334975 0.000000 0.992598 4.473643 5.075700 2.608499 2.013615 2.441121 3.275472 4.008415 2.720442 3.104726 4.473887 3.737002 3.544462 3.842531 5.695701 5.136441 4.034188 5.974237 2.986783 2.412737 2.971040 3.586364 4.672709 3.310415 0.000000 5.026051 6.534375 6.377674 4.726429 5.551336 3.452849 6.826292 5.839899 2.177854 3.925635 7.987300 7.093003 1.095789 3.439789 9.189771 8.424742 2.180292 9.387547 4.690478 5.966526 2.504833 5.021127 8.081072 6.433685 4.238974 0.000000 5.474790 4.838592 6.108574 4.748397 5.291782 3.446845 6.762497 5.076093 3.915160 2.173343 7.333651 7.778107 3.438005 1.095820 8.737318 9.113131 2.179283 9.542997 5.582464 4.849343 5.011979 2.510871 6.834621 7.648266 4.681260 4.346701 0.000000 5.783862 4.919684 5.163015 5.449681 4.723789 6.885062 3.445426 4.969580 7.945583 7.386252 2.175724 3.920762 9.256865 8.778658 1.095920 3.439804 9.629849 2.180321 5.628013 4.774337 7.875635 6.838777 2.505711 5.014565 6.622801 10.098239 9.312176 0.000000 4.806283 6.729397 6.040343 5.430024 4.725923 6.734607 3.445797 5.985415 7.066964 7.846077 3.919992 2.176567 8.392309 9.054462 3.439014 1.096212 9.302524 2.179626 4.894160 5.553276 6.463643 7.900058 5.016370 2.518645 5.754094 8.836009 9.934611 4.347040 0.000000 5.893301 6.479055 7.049986 5.472497 6.181710 3.942274 7.665157 6.246844 3.442839 3.447106 8.583354 8.322638 2.180727 2.182789 9.939839 9.715619 1.095703 10.452882 5.912273 6.143178 4.347395 4.355430 8.361899 7.875018 4.957524 2.514360 2.513112 10.700516 10.330916 0.000000 4.861746 3.238017 1.018033 2.642758 3.858568 3.641120 3.910617 2.106494 4.233910 4.582978 4.236040 4.353390 5.488859 5.757997 4.915063 5.018423 6.147884 5.272509 2.258817 4.458322 4.039069 4.652946 4.409036 4.632309 5.143749 6.158213 6.582762 5.524052 5.691235 7.180137 0.000000 5.735146 2.544362 1.020345 3.410570 4.441934 4.339618 4.467867 2.071355 5.289887 4.808972 4.270598 5.274530 6.418733 6.024878 4.927119 5.820158 6.738750 5.666876 3.549277 4.652554 5.391224 4.505020 4.058990 5.805144 5.998390 7.243573 6.616715 5.218483 6.659394 7.742428 1.758163 0.000000 6.076779 6.570575 6.139703 6.197751 5.458099 7.683090 3.936592 6.168697 8.396565 8.543406 3.444772 3.445373 9.774762 9.897983 2.181895 2.182708 10.458187 1.096071 5.950077 5.940608 8.007916 8.277626 4.350271 4.356084 7.045010 10.415675 10.624836 2.514442 2.513303 11.536114 6.081103 6.415492 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8878306 0.2474680 0.2206252</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= 205 205 205 205 205 MxSgAt= 33 MxSgA2= 33.</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 9591 NPrTT= 49251 LenC2= 8699 LenP2D= 28685.</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= 210 RedAO= T EigKep= 9.47D-04 NBF= 210</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210</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= 205 205 205 205 206 MxSgAt= 33 MxSgA2= 33.</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">-784.448115647734</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.464114697543</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015999049810</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.669540275044</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.205425577500</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.666169453165</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.003370821878</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.765962384676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.099792931511</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.775971898755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010009514078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.776428964721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000457065966</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.776584560726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000155596005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.776587896890</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003336163</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.776468512725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000119384165</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.776468875367</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000362642</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.776468830643</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000044725</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.776468992608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000161965</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.776469000962</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.776469001237</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.776469001347</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.776469001330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000017</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">-784.776469001</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.816649145852e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.353147121986e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.524898821178e+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=250283386.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      153436 IEndB=      153436 NGot=   939524096 MDV=   693937571</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   693937571 LenY=   693893030</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=  22155 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">-9.53229906e-01 5.98697264e-01 1.03429002e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="33">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="33">8 8 7 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">-0.000968095 -0.019186913 0.008514632</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008287478 0.005984811 -0.067489021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001627374 -0.007055582 -0.000884384</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005506110 0.003744160 0.006277866</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002044330 -0.000876533 -0.004180972</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006845799 0.002435115 0.004597450</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008217258 0.001494692 -0.008893815</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003816762 0.007723702 0.060640408</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001024861 -0.002285443 0.005345614</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003369079 0.002764578 -0.010490551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002083530 0.005512115 -0.007845624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005313408 -0.006168583 0.008157006</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006116320 -0.004262487 0.008905431</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004656607 0.001274640 -0.009130569</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005679852 0.006052095 -0.004793088</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003236776 -0.003966235 0.006705075</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010896653 -0.002209569 -0.000822165</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010960970 0.001921339 0.001493641</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002097264 0.000990151 -0.008796871</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002693008 0.007608065 0.003847860</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003272563 -0.000122877 0.003762724</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000943256 0.000796859 -0.000530741</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000370312 -0.000658851 -0.000618777</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000821631 -0.000989046 -0.000609963</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008147252 -0.000693254 -0.001005358</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002497065 -0.001743987 0.003441184</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002063172 0.000594877 -0.003541189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002825029 0.002951754 -0.002931694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002526744 -0.002764515 0.003841068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004766092 -0.001021750 -0.000240475</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002370785 -0.005637088 0.014125150</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002095841 0.007272537 -0.007672957</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005517882 0.000521225 0.000823108</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.067489021</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010561657</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-784.787296287100</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.787321741928</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025454828</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.787318577096</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003164832</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.787322203198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003626102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.787322298165</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000094967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.787322305110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006945</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.787322305995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000885</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.787322306022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.787322306014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-784.787322306</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.808020668780e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.324104846746e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.510842071656e+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=250283386.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      153436 IEndB=      153436 NGot=   939524096 MDV=   693937571</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   693937571 LenY=   693893030</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=  22155 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="210">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="210">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="210">-18.759384 -18.739419 -14.030982 -10.012762 -9.960648 -9.928875 -9.927310 -9.915278 -9.914933 -9.913661 -9.912607 -9.909673 -9.907762 -9.902212 -9.901759 -9.901611 -9.898818 -9.897527 -0.952502 -0.930882 -0.835707 -0.787358 -0.772729 -0.729387 -0.690245 -0.681189 -0.668497 -0.651877 -0.595588 -0.558610 -0.553921 -0.542526 -0.529566 -0.515990 -0.495343 -0.467465 -0.461852 -0.454012 -0.435095 -0.418886 -0.405223 -0.401386 -0.392790 -0.385614 -0.379113 -0.372638 -0.366647 -0.357426 -0.346328 -0.337919 -0.329621 -0.316448 -0.310483 -0.305988 -0.301170 -0.294063 -0.277448 -0.237844 -0.235891 -0.233764 -0.227970 -0.220437 -0.214464 -0.203990 -0.053626 -0.046811 -0.035980 -0.031766 -0.025015 0.048013 0.056438 0.081840 0.085244 0.094855 0.100410 0.105469 0.118581 0.123974 0.127666 0.131303 0.133842 0.139143 0.145771 0.152282 0.160712 0.173934 0.176565 0.180228 0.191568 0.194540 0.208047 0.212490 0.223692 0.231033 0.238704 0.247555 0.261010 0.270970 0.276399 0.283118 0.284777 0.292102 0.299308 0.304370 0.317661 0.324731 0.334657 0.338118 0.344820 0.351704 0.356037 0.360499 0.365937 0.370925 0.371248 0.371979 0.388287 0.395742 0.399767 0.407106 0.409949 0.411407 0.420272 0.423497 0.427027 0.444509 0.448965 0.456721 0.463092 0.466541 0.476865 0.486268 0.492601 0.512497 0.530146 0.535970 0.552831 0.566794 0.576829 0.582370 0.593914 0.608597 0.617363 0.620142 0.628136 0.644169 0.654162 0.671567 0.678004 0.691194 0.714013 0.725064 0.743600 0.748594 0.797118 0.799180 0.825167 0.830286 0.854018 0.880824 0.899020 0.911250 0.912943 0.921805 0.936652 0.948699 0.967567 0.984035 0.986358 1.016297 1.028614 1.055774 1.058359 1.085461 1.095094 1.112705 1.120842 1.156918 1.183190 1.185597 1.206487 1.249323 1.277327 1.297233 1.345676 1.348947 1.382112 1.440983 1.502714 1.530224 1.731670 1.779883 22.277499 22.364250 22.484422 22.535066 22.550699 22.553004 22.563444 22.620522 22.643224 22.669869 22.676136 22.692194 22.707586 22.771261 22.788329 31.452649 41.543465 41.575605</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="210">29.117664 29.117363 22.045570 15.957622 15.959085 15.955049 15.955226 15.954902 15.955721 15.956130 15.955750 15.954166 15.954335 15.956052 15.955698 15.956218 15.954500 15.954594 2.466929 2.508529 2.144443 1.503642 1.506742 1.570809 1.601467 1.607444 1.608176 1.648693 1.663782 1.610199 1.443320 1.432613 1.520673 1.519473 1.350713 1.248579 1.156110 1.160116 1.529304 1.376981 1.366705 1.347357 1.438112 1.412446 1.242715 1.531545 1.251569 1.565532 1.529323 1.751479 1.011046 1.156730 1.289554 1.384133 1.691690 1.434635 1.919361 1.820392 1.348956 1.349382 1.874026 1.180020 1.582248 2.127697 1.522940 1.397141 1.623527 1.437533 1.873271 1.294922 1.593123 1.600607 1.342126 1.186347 1.674382 1.212988 1.308021 1.268160 1.238663 1.275570 1.388914 1.421815 1.373000 1.334171 1.327788 1.427973 1.545528 1.613474 1.579581 1.534010 1.546294 1.029472 1.252036 1.156989 1.338212 1.169777 1.312993 1.376048 1.313907 1.372452 1.360884 1.339841 1.686985 1.566592 1.725026 1.573806 1.664112 1.801332 1.727535 1.747300 1.839618 1.621923 1.553742 1.941934 1.766375 1.851571 1.665373 1.653098 1.803298 1.807651 1.972279 1.723131 1.916718 1.909254 1.817560 2.157609 2.287164 2.342469 2.249365 2.232212 2.075103 1.928087 2.129991 2.116057 2.201232 2.067387 2.195642 2.137860 2.125784 1.803118 2.315654 2.647440 2.325780 2.610029 2.941028 2.121193 2.106198 2.007401 1.999924 2.496902 2.290445 2.621784 2.433223 2.648479 2.802825 2.688720 2.787535 2.747661 2.455449 2.816278 2.919267 3.000181 3.013325 2.917018 2.966204 2.898492 2.923428 2.777135 2.877205 2.990589 3.101500 3.054302 2.930322 2.962641 2.865356 2.659627 2.848656 2.658845 2.574057 2.587545 2.858410 2.765248 2.990005 2.753320 2.830996 2.841839 3.009481 3.132129 3.016555 3.169414 5.107661 4.988913 57.411209 57.405679 57.403525 57.408805 57.406556 57.407592 57.406484 57.403163 57.399456 57.385129 57.390572 57.397293 57.398698 57.381364 57.383153 80.073065 105.846754 105.842947</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.808020668780D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2360.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Mar  4 11:05:06 2018</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="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">O O N 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="33">-0.461569 -0.250273 -0.619942 -0.404829 -0.267138 0.454858 0.442551 0.224253 -0.452516 -0.377465 -0.416686 -0.393662 -0.228480 -0.242759 -0.253919 -0.234477 -0.245200 -0.243594 0.243640 0.253350 0.251188 0.282342 0.279036 0.277622 0.359400 0.232294 0.233254 0.229063 0.226120 0.235320 0.312917 0.327158 0.228143</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="59">-9.92888 -9.92731 -9.91528 -9.91493 -9.91366 -9.91261 -9.90967 -9.90776 -9.90221 -9.90176 -9.90161 -9.89882 -9.89753 -0.95250 -0.93088 -0.83571 -0.78736 -0.77273 -0.72939 -0.69024 -0.68119 -0.66850 -0.65188 -0.59559 -0.55861 -0.55392 -0.54253 -0.52957 -0.51599 -0.49534 -0.46746 -0.46185 -0.45401 -0.43509 -0.41889 -0.40522 -0.40139 -0.39279 -0.38561 -0.37911 -0.37264 -0.36665 -0.35743 -0.34633 -0.33792 -0.32962 -0.31645 -0.31048 -0.30599 -0.30117 -0.29406 -0.27745 -0.23784 -0.23589 -0.23376 -0.22797 -0.22044 -0.21446 -0.20399</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="146">-0.05363 -0.04681 -0.03598 -0.03177 -0.02502 0.04801 0.05644 0.08184 0.08524 0.09485 0.10041 0.10547 0.11858 0.12397 0.12767 0.13130 0.13384 0.13914 0.14577 0.15228 0.16071 0.17393 0.17657 0.18023 0.19157 0.19454 0.20805 0.21249 0.22369 0.23103 0.23870 0.24756 0.26101 0.27097 0.27640 0.28312 0.28478 0.29210 0.29931 0.30437 0.31766 0.32473 0.33466 0.33812 0.34482 0.35170 0.35604 0.36050 0.36594 0.37093 0.37125 0.37198 0.38829 0.39574 0.39977 0.40711 0.40995 0.41141 0.42027 0.42350 0.42703 0.44451 0.44896 0.45672 0.46309 0.46654 0.47687 0.48627 0.49260 0.51250 0.53015 0.53597 0.55283 0.56679 0.57683 0.58237 0.59391 0.60860 0.61736 0.62014 0.62814 0.64417 0.65416 0.67157 0.67800 0.69119 0.71401 0.72506 0.74360 0.74859 0.79712 0.79918 0.82517 0.83029 0.85402 0.88082 0.89902 0.91125 0.91294 0.92180 0.93665 0.94870 0.96757 0.98403 0.98636 1.01630 1.02861 1.05577 1.05836 1.08546 1.09509 1.11271 1.12084 1.15692 1.18319 1.18560 1.20649 1.24932 1.27733 1.29723 1.34568 1.34895 1.38211 1.44098 1.50271 1.53022 1.73167 1.77988 22.27750 22.36425 22.48442 22.53507 22.55070 22.55300 22.56344 22.62052 22.64322 22.66987 22.67614 22.69219 22.70759 22.77126 22.78833 31.45265 41.54346 41.57560</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="210">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="210">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</array>
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                     </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>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">O O N 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="33">-0.456708 -0.282541 -0.610150 -0.396103 -0.266733 0.424254 0.474488 0.233853 -0.439105 -0.363562 -0.418793 -0.392139 -0.227007 -0.235979 -0.238599 -0.230193 -0.238961 -0.241309 0.222503 0.250031 0.242403 0.288198 0.259536 0.269581 0.356603 0.228816 0.228956 0.226213 0.222406 0.230856 0.319331 0.333671 0.226184</array>
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               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-4.24114013e-01 6.32033989e-01 1.23158633e+00</array>
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               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
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               <property dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">3.6800</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.5326 -6.1486 -0.3840 9.3950 2.3001 3.4485</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-17.1211 51.0315 14.1177 2.4527 -9.5445 -1.0349 -7.4395 -5.2250 24.7935 -3.9832</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4624.1789 -906.9537 -619.1225 104.8320 33.4439 18.9657 159.5189 -32.8561 116.6044 -1078.3594 -904.4980 -276.4550 -53.6913 -8.1261 -5.2972</array>
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               </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">-784.7873223</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.03E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.666E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">4.8568499,-4.5713198,-0.2855301,6.9849657,1.7100309,2.563852</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H15N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.424114 0.632034 1.2315863</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.05887692"
                        y3="-2.08460159"
                        z3="-0.00087039">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000077075 0.000035377 0.000021390</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000021822 0.000009798 -0.000109560</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000037816 0.000053115 0.000001661</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000022194 0.000017887 0.000029835</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000056212 -0.000086442 -0.000052128</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000015068 0.000009440 -0.000002031</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000063199 -0.000016432 0.000033109</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000002335 -0.000003647 0.000124340</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000006598 -0.000028690 -0.000000969</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000009427 0.000016812 -0.000005385</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000005995 -0.000002308 -0.000014296</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000011914 0.000007965 0.000004727</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000004791 0.000008069 -0.000015526</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000003085 -0.000002185 0.000008962</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000003013 -0.000001063 0.000014337</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000012409 -0.000008351 -0.000008731</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000007593 -0.000002697 0.000001114</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000002914 -0.000003668 -0.000007984</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000002707 0.000028011 0.000010546</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000030712 0.000032614 -0.000010052</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000002107 0.000005754 -0.000008668</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000004861 -0.000006069 0.000001941</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000002485 0.000002384 -0.000002011</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000006721 -0.000011959 0.000000873</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000027504 -0.000000202 -0.000017268</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000003977 0.000000241 -0.000000163</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000003224 0.000007434 0.000004095</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000004150 0.000001150 0.000000972</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000004054 -0.000004264 -0.000002143</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000001833 0.000004194 0.000002453</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000006765 -0.000024696 -0.000008249</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000012424 -0.000034821 0.000006313</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000007300 -0.000002748 -0.000001505</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.11727989"
                        y3="1.99022351"
                        z3="-1.51107077"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.2689034"
                        y3="2.68770271"
                        z3="0.66421729"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.41923437"
                        y3="0.3420846"
                        z3="0.29528716"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.44688467"
                        y3="-0.7470828"
                        z3="-0.45890731"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.91290006"
                        y3="0.0278413"
                        z3="0.17304705"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.93408791"
                        y3="-0.58137116"
                        z3="-0.18128272"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.08033343"
                        y3="1.73217771"
                        z3="-0.26809039"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.59683864"
                        y3="-0.55297998"
                        z3="1.27339485"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.62165541"
                        y3="0.24485157"
                        z3="-1.03973858"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.73129313"
                        y3="0.23544464"
                        z3="-1.02126194"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.52895174"
                        y3="-1.2138806"
                        z3="0.93895829"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.96365471"
                        y3="-0.90103266"
                        z3="1.17251779"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.98676825"
                        y3="-0.10317705"
                        z3="-1.1379284"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.10308167"
                        y3="0.42451917"
                        z3="-0.73963354"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.90110853"
                        y3="-1.0266148"
                        z3="1.21767844"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.66298743"
                        y3="-0.67688436"
                        z3="-0.03519791"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.69246338"
                        y3="-0.20365817"
                        z3="0.38201646"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.13218437"
                        y3="0.28687512"
                        z3="1.36297792"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.24458055"
                        y3="-0.62523565"
                        z3="-1.54269865"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.05687827"
                        y3="-0.73006325"
                        z3="2.21153007"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.10093838"
                        y3="0.7037284"
                        z3="-1.88746309"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.27685592"
                        y3="0.72405"
                        z3="-1.89121669"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.91620466"
                        y3="-1.87603435"
                        z3="1.55863849"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.92181008"
                        y3="-2.18402632"
                        z3="-0.11756626"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.47813655"
                        y3="-1.34596604"
                        z3="2.03164307"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.52429267"
                        y3="0.07428721"
                        z3="-2.07622238"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.71130553"
                        y3="1.05460491"
                        z3="-1.39849386"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.35584934"
                        y3="-1.52891014"
                        z3="2.07941611"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.72213909"
                        y3="-0.94552388"
                        z3="-0.11640521"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.33526104"
                        y3="2.47701473"
                        z3="1.65799751"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.51263592"
                        y3="3.62262296"
                        z3="0.33615858"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.75798629"
                        y3="-0.06208473"
                        z3="0.59646997"/>
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               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a32" order="S"/>
                  <bond atomRefs2="a3 a31" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">226.16599999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H15NO2/c16-15(18)13(11-7-3-1-4-8-11)14(17)12-9-5-2-6-10-12/h1-10,13-14,17H,16H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,13,14,15,16,9,10,11,12,6,7,4,5,8,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,18.1/rA:33OO1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s2s3s4;s6;s6;s7;s7;s9;s10;s11;s12;s13s14;s15s16;s4;s5;s9;s10;s11;s12;s1;s13;s14;s15;s16;s17;s3;s3;s18;/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-KIMIK2074</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000266067</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">93</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H15NO2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.05888"
                        y3="-2.0846"
                        z3="-0.00087"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.11728"
                        y3="1.99022"
                        z3="-1.51107"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.2689"
                        y3="2.6877"
                        z3="0.66422"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.41923"
                        y3="0.34209"
                        z3="0.29529"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.44689"
                        y3="-0.74708"
                        z3="-0.45891"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.9129"
                        y3="0.02784"
                        z3="0.17305"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.93409"
                        y3="-0.58137"
                        z3="-0.18128"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.08033"
                        y3="1.73218"
                        z3="-0.26809"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.59684"
                        y3="-0.55298"
                        z3="1.2734"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.62166"
                        y3="0.24485"
                        z3="-1.03974"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.73129"
                        y3="0.23545"
                        z3="-1.02126"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.52895"
                        y3="-1.21388"
                        z3="0.93896"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.96366"
                        y3="-0.90103"
                        z3="1.17252"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.98677"
                        y3="-0.10318"
                        z3="-1.13793"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.10308"
                        y3="0.42452"
                        z3="-0.73963"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.90111"
                        y3="-1.02662"
                        z3="1.21768"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.66299"
                        y3="-0.67688"
                        z3="-0.0352"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.69246"
                        y3="-0.20366"
                        z3="0.38202"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.13218"
                        y3="0.28688"
                        z3="1.36298"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.24458"
                        y3="-0.62524"
                        z3="-1.5427"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.05688"
                        y3="-0.73006"
                        z3="2.21153"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.10094"
                        y3="0.70373"
                        z3="-1.88746"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.27686"
                        y3="0.72405"
                        z3="-1.89122"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.91621"
                        y3="-1.87603"
                        z3="1.55864"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.92181"
                        y3="-2.18403"
                        z3="-0.11757"/>
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                        id="a26"
                        x3="-4.47814"
                        y3="-1.34597"
                        z3="2.03164"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.52429"
                        y3="0.07429"
                        z3="-2.07622"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.71131"
                        y3="1.05461"
                        z3="-1.39849"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.35585"
                        y3="-1.52891"
                        z3="2.07942"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.72214"
                        y3="-0.94552"
                        z3="-0.11641"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.33526"
                        y3="2.47702"
                        z3="1.6580"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.51264"
                        y3="3.62262"
                        z3="0.33616"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.75799"
                        y3="-0.06209"
                        z3="0.59647"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a32" order="S"/>
                  <bond atomRefs2="a3 a31" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
               </bondArray>
               <formula concise="C15H15NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">226.16599999999988</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/C15H15NO2/c16-15(18)13(11-7-3-1-4-8-11)14(17)12-9-5-2-6-10-12/h1-10,13-14,17H,16H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,13,14,15,16,9,10,11,12,6,7,4,5,8,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,18.1/rA:33OO1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s2s3s4;s6;s6;s7;s7;s9;s10;s11;s12;s13s14;s15s16;s4;s5;s9;s10;s11;s12;s1;s13;s14;s15;s16;s17;s3;s3;s18;/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-9139.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=000266067-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000266067</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">16 16 14 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="33">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 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="33">0 0 2 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="33">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">0.000150 0.000048 0.063712 0.023770</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-7.650302e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1247.6733469754</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">210</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">492</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">210</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">64</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">64</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.058877"
                                 y3="-2.084602"
                                 z3="-0.00087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.11728"
                                 y3="1.990224"
                                 z3="-1.511071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.268903"
                                 y3="2.687703"
                                 z3="0.664217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.419234"
                                 y3="0.342085"
                                 z3="0.295287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.446885"
                                 y3="-0.747083"
                                 z3="-0.458907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.9129"
                                 y3="0.027841"
                                 z3="0.173047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.934088"
                                 y3="-0.581371"
                                 z3="-0.181283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.080333"
                                 y3="1.732178"
                                 z3="-0.26809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.596839"
                                 y3="-0.55298"
                                 z3="1.273395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.621655"
                                 y3="0.244852"
                                 z3="-1.039739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.731293"
                                 y3="0.235445"
                                 z3="-1.021262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.528952"
                                 y3="-1.213881"
                                 z3="0.938958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.963655"
                                 y3="-0.901033"
                                 z3="1.172518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.986768"
                                 y3="-0.103177"
                                 z3="-1.137928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.103082"
                                 y3="0.424519"
                                 z3="-0.739634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.901109"
                                 y3="-1.026615"
                                 z3="1.217678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.662987"
                                 y3="-0.676884"
                                 z3="-0.035198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.692463"
                                 y3="-0.203658"
                                 z3="0.382016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.132184"
                                 y3="0.286875"
                                 z3="1.362978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.244581"
                                 y3="-0.625236"
                                 z3="-1.542699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.056878"
                                 y3="-0.730063"
                                 z3="2.21153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.100938"
                                 y3="0.703728"
                                 z3="-1.887463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.276856"
                                 y3="0.72405"
                                 z3="-1.891217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.916205"
                                 y3="-1.876034"
                                 z3="1.558638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.92181"
                                 y3="-2.184026"
                                 z3="-0.117566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.478137"
                                 y3="-1.345966"
                                 z3="2.031643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.524293"
                                 y3="0.074287"
                                 z3="-2.076222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.711306"
                                 y3="1.054605"
                                 z3="-1.398494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.355849"
                                 y3="-1.52891"
                                 z3="2.079416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.722139"
                                 y3="-0.945524"
                                 z3="-0.116405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.335261"
                                 y3="2.477015"
                                 z3="1.657998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.512636"
                                 y3="3.622623"
                                 z3="0.336159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.757986"
                                 y3="-0.062085"
                                 z3="0.59647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a31" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                        </bondArray>
                        <formula concise="C15H15NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">226.16599999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H15NO2/c16-15(18)13(11-7-3-1-4-8-11)14(17)12-9-5-2-6-10-12/h1-10,13-14,17H,16H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,13,14,15,16,9,10,11,12,6,7,4,5,8,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,18.1/rA:33OO1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s2s3s4;s6;s6;s7;s7;s9;s10;s11;s12;s13s14;s15s16;s4;s5;s9;s10;s11;s12;s1;s13;s14;s15;s16;s17;s3;s3;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 4.349247 0.000000 4.823002 2.316785 0.000000 2.491006 2.463832 2.472158 0.000000 1.466051 2.986332 3.618127 1.582801 0.000000 2.894921 3.148246 3.475108 1.531251 2.562900 0.000000 2.410118 3.548175 3.764911 2.572550 1.521942 3.911011 0.000000 3.828655 1.270021 1.379924 1.537728 2.541870 2.541194 3.068866 0.000000 3.320007 4.513242 4.368707 2.549471 3.507535 1.419821 4.758802 3.732416 0.000000 3.700116 3.088749 4.150459 2.577287 3.276773 1.421365 4.708969 3.043994 2.446986 0.000000 3.683154 3.381350 3.862353 3.416210 2.549534 4.799792 1.417141 3.273029 5.854576 5.352988 0.000000 2.782571 4.824052 4.517263 3.395165 2.550868 4.675312 1.417347 4.116382 5.179032 5.707179 2.446211 0.000000 4.354129 5.509593 5.572427 3.857175 4.705115 2.463198 6.059565 4.908089 1.414038 2.829858 7.136286 6.504335 0.000000 4.646094 4.415258 5.398840 3.870357 4.531331 2.456980 6.016675 4.402883 2.819345 1.412196 6.727601 6.928328 2.444436 0.000000 4.816332 4.567056 4.668375 4.639957 3.849576 6.097736 2.455220 4.408320 7.063762 6.733827 1.413106 2.824874 8.395574 8.116820 0.000000 4.167366 5.717940 5.224500 4.624879 3.849771 6.000486 2.454487 5.066589 6.515425 7.018476 2.823848 1.412646 7.865896 8.283732 2.444924 0.000000 4.927357 5.473127 6.011087 4.376866 5.127889 2.846574 6.599383 5.182522 2.448823 2.454738 7.515321 7.277454 1.413466 1.415071 8.863029 8.662318 0.000000 5.015443 5.615205 5.292210 5.141479 4.362040 6.612721 2.840529 5.191308 7.351905 7.464507 2.451161 2.451839 8.720069 8.811888 1.414240 1.414861 9.376697 0.000000 2.742351 3.340925 2.532412 1.106982 2.173397 2.157309 2.721778 2.179902 2.605361 3.460098 3.726492 3.084430 4.015915 4.611344 4.730476 4.244269 4.838585 4.947740 0.000000 2.131073 2.640563 3.980783 2.180494 1.109224 2.832846 2.170210 2.699555 4.001159 3.037323 2.682612 3.423956 5.015747 4.282604 4.078594 4.599020 5.134146 4.864762 3.068690 0.000000 3.347523 5.001976 4.414132 2.739227 3.660649 2.179578 4.655693 4.014707 1.096820 3.440957 5.857451 4.783655 2.178205 3.916163 6.927304 6.047586 3.441282 7.012690 2.336375 4.404763 0.000000 3.999852 2.394085 4.007914 2.779085 3.261446 2.176668 4.565519 2.786202 3.437478 1.095605 4.931536 5.753413 3.925361 2.183862 6.315484 6.975712 3.449793 7.219708 3.822973 2.717806 4.342746 0.000000 4.047390 2.734885 3.797111 3.492220 2.750371 4.722282 2.178414 3.034337 5.949662 4.995003 1.096389 3.439334 7.139422 6.362762 2.179671 3.920236 7.319074 3.444327 4.072393 2.464179 6.142331 4.377843 0.000000 2.434180 5.339113 4.933689 3.459824 2.739328 4.495180 2.168824 4.510243 4.711624 5.642862 3.431996 1.094490 5.972643 6.727524 3.918805 2.185775 6.874885 3.448027 2.985357 3.738598 4.186276 5.887973 4.334975 0.000000 0.992598 4.473644 5.075700 2.608499 2.013615 2.441121 3.275472 4.008415 2.720442 3.104726 4.473887 3.737002 3.544462 3.842530 5.695701 5.136441 4.034187 5.974236 2.986783 2.412737 2.971040 3.586363 4.672709 3.310415 0.000000 5.026051 6.534375 6.377674 4.726430 5.551337 3.452849 6.826293 5.839899 2.177854 3.925636 7.987301 7.093004 1.095789 3.439789 9.189772 8.424743 2.180292 9.387547 4.690479 5.966526 2.504834 5.021127 8.081072 6.433686 4.238975 0.000000 5.474791 4.838592 6.108574 4.748398 5.291783 3.446845 6.762497 5.076093 3.915160 2.173343 7.333651 7.778107 3.438005 1.095820 8.737318 9.113131 2.179283 9.542996 5.582465 4.849344 5.011979 2.510871 6.834621 7.648266 4.681260 4.346700 0.000000 5.783863 4.919685 5.163016 5.449681 4.723790 6.885063 3.445426 4.969580 7.945584 7.386252 2.175725 3.920763 9.256866 8.778659 1.095920 3.439804 9.629849 2.180320 5.628013 4.774337 7.875635 6.838777 2.505711 5.014565 6.622802 10.098240 9.312176 0.000000 4.806283 6.729397 6.040343 5.430024 4.725922 6.734607 3.445797 5.985415 7.066964 7.846077 3.919992 2.176566 8.392308 9.054462 3.439014 1.096212 9.302524 2.179626 4.894160 5.553275 6.463643 7.900057 5.016370 2.518644 5.754093 8.836009 9.934611 4.347040 0.000000 5.893301 6.479055 7.049985 5.472497 6.181710 3.942274 7.665157 6.246845 3.442838 3.447106 8.583354 8.322638 2.180726 2.182790 9.939839 9.715619 1.095703 10.452881 5.912274 6.143179 4.347395 4.355431 8.361899 7.875019 4.957524 2.514360 2.513112 10.700516 10.330915 0.000000 4.861747 3.238017 1.018034 2.642758 3.858569 3.641121 3.910617 2.106494 4.233911 4.582978 4.236041 4.353391 5.488859 5.757997 4.915064 5.018424 6.147884 5.272509 2.258817 4.458323 4.039069 4.652946 4.409037 4.632310 5.143749 6.158214 6.582763 5.524053 5.691235 7.180137 0.000000 5.735146 2.544362 1.020345 3.410569 4.441935 4.339618 4.467867 2.071355 5.289887 4.808972 4.270598 5.274530 6.418734 6.024878 4.927119 5.820158 6.738749 5.666876 3.549277 4.652555 5.391224 4.505021 4.058990 5.805143 5.998389 7.243574 6.616716 5.218483 6.659394 7.742429 1.758163 0.000000 6.076778 6.570575 6.139703 6.197751 5.458098 7.683090 3.936592 6.168696 8.396565 8.543405 3.444772 3.445373 9.774762 9.897982 2.181895 2.182707 10.458186 1.096071 5.950076 5.940608 8.007916 8.277625 4.350271 4.356083 7.045009 10.415675 10.624836 2.514442 2.513303 11.536114 6.081103 6.415492 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H15NO2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.001759"
                                 y3="-1.903101"
                                 z3="-0.846187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.122569"
                                 y3="2.434251"
                                 z3="-0.549764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.316509"
                                 y3="2.174565"
                                 z3="1.710162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.423657"
                                 y3="0.193615"
                                 z3="0.429709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.407305"
                                 y3="-0.49944"
                                 z3="-0.725468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.925119"
                                 y3="-0.027508"
                                 z3="0.226128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.902241"
                                 y3="-0.477421"
                                 z3="-0.440879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.068091"
                                 y3="1.688919"
                                 z3="0.477108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.600132"
                                 y3="-1.001331"
                                 z3="1.008381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.651418"
                                 y3="0.674928"
                                 z3="-0.773547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.69979"
                                 y3="0.603724"
                                 z3="-0.891799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.504936"
                                 y3="-1.519693"
                                 z3="0.306985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.975058"
                                 y3="-1.263353"
                                 z3="0.807321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.024593"
                                 y3="0.411808"
                                 z3="-0.972188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.079879"
                                 y3="0.646595"
                                 z3="-0.591158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.885305"
                                 y3="-1.477282"
                                 z3="0.604224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.691706"
                                 y3="-0.556582"
                                 z3="-0.185038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.677203"
                                 y3="-0.392246"
                                 z3="0.1599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.118403"
                                 y3="-0.297429"
                                 z3="1.373693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.187771"
                                 y3="0.058109"
                                 z3="-1.658914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.046776"
                                 y3="-1.553012"
                                 z3="1.778094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.137354"
                                 y3="1.435638"
                                 z3="-1.371383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.239219"
                                 y3="1.410691"
                                 z3="-1.473819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.890787"
                                 y3="-2.371358"
                                 z3="0.615848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.982631"
                                 y3="-1.93585"
                                 z3="-0.969287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.482411"
                                 y3="-2.016085"
                                 z3="1.421112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.575509"
                                 y3="0.963877"
                                 z3="-1.74195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.688173"
                                 y3="1.485124"
                                 z3="-0.948775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.345764"
                                 y3="-2.29337"
                                 z3="1.173135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.757177"
                                 y3="-0.757405"
                                 z3="-0.343173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.396786"
                                 y3="1.574291"
                                 z3="2.528466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.572367"
                                 y3="3.159236"
                                 z3="1.788021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.748992"
                                 y3="-0.362007"
                                 z3="0.387334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a31" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                        </bondArray>
                        <formula concise="C15H15NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">226.16599999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H15NO2/c16-15(18)13(11-7-3-1-4-8-11)14(17)12-9-5-2-6-10-12/h1-10,13-14,17H,16H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,13,14,15,16,9,10,11,12,6,7,4,5,8,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,18.1/rA:33OO1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s2s3s4;s6;s6;s7;s7;s9;s10;s11;s12;s13s14;s15s16;s4;s5;s9;s10;s11;s12;s1;s13;s14;s15;s16;s17;s3;s3;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8878304 0.2474680 0.2206251</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= 9591 NPrTT= 49251 LenC2= 8699 LenP2D= 28685.</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= 210 RedAO= T EigKep= 9.47D-04 NBF= 210</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210</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= 204 204 204 205 206 MxSgAt= 33 MxSgA2= 33.</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">-784.473386151166</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.432849907394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.040536243772</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.660803250170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.227953342776</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.662727421642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001924171472</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.763048914729</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.100321493087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.786465490487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023416575758</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.787141135323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000675644837</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.787385375103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000244239779</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.787393131858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007756755</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.787316357195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000076774663</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.787316644608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000287413</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.787316714411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000069802</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.787316804489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000090079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.787316827533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.787316828699</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.787316828852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000153</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.787316828890</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.787316828874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000016</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">-784.787316829</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.808020143506e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.324104577240e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.510841899085e+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=250283734.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      153784 IEndB=      153784 NGot=   402653184 MDV=   157066311</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   157066311 LenY=   157021770</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=  22155 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=    33.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     34 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=111111111111111111111111111111111</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= 402652640 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=250139758.</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= 22155 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 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 0 Test12= 9.34D-15 1.00D-09 XBig12= 3.85D+02 7.15D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 99 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 1 Test12= 9.34D-15 1.00D-09 XBig12= 7.08D+01 1.19D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 2 Test12= 9.34D-15 1.00D-09 XBig12= 3.25D-01 5.38D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 3 Test12= 9.34D-15 1.00D-09 XBig12= 7.65D-05 7.00D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 4 Test12= 9.34D-15 1.00D-09 XBig12= 2.11D-08 1.53D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 9.34D-15 1.00D-09 XBig12= 1.64D-12 1.58D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 9.34D-15 1.00D-09 XBig12= 9.24D-16 2.34D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 484 with 102 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 168.49 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">233.365 15.136 146.979 16.319 -28.325 125.115</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">379.646 33.838 292.671 42.113 -99.783 260.193</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">PT2283.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Mar  4 11:14:43 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="64">-18.75939 -18.73941 -14.03099 -10.01276 -9.96065 -9.92888 -9.92731 -9.91528 -9.91493 -9.91366 -9.91261 -9.90967 -9.90777 -9.90221 -9.90176 -9.90161 -9.89882 -9.89752 -0.95250 -0.93089 -0.83571 -0.78736 -0.77273 -0.72939 -0.69025 -0.68119 -0.66850 -0.65188 -0.59559 -0.55861 -0.55392 -0.54253 -0.52957 -0.51599 -0.49535 -0.46747 -0.46186 -0.45402 -0.43510 -0.41889 -0.40522 -0.40139 -0.39279 -0.38562 -0.37911 -0.37264 -0.36665 -0.35743 -0.34633 -0.33792 -0.32962 -0.31645 -0.31048 -0.30599 -0.30117 -0.29407 -0.27745 -0.23785 -0.23589 -0.23376 -0.22797 -0.22044 -0.21447 -0.20399</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="146">-0.05362 -0.04681 -0.03598 -0.03177 -0.02502 0.04801 0.05643 0.08184 0.08524 0.09485 0.10041 0.10547 0.11858 0.12397 0.12766 0.13130 0.13384 0.13914 0.14576 0.15228 0.16071 0.17393 0.17657 0.18022 0.19157 0.19452 0.20804 0.21247 0.22368 0.23104 0.23869 0.24753 0.26101 0.27095 0.27639 0.28313 0.28479 0.29210 0.29931 0.30437 0.31766 0.32471 0.33465 0.33809 0.34481 0.35171 0.35603 0.36052 0.36594 0.37093 0.37124 0.37200 0.38825 0.39572 0.39977 0.40711 0.40995 0.41139 0.42025 0.42349 0.42703 0.44450 0.44897 0.45671 0.46309 0.46655 0.47689 0.48627 0.49260 0.51248 0.53015 0.53598 0.55285 0.56681 0.57685 0.58239 0.59393 0.60861 0.61737 0.62014 0.62814 0.64420 0.65418 0.67159 0.67804 0.69121 0.71402 0.72506 0.74358 0.74859 0.79711 0.79918 0.82516 0.83029 0.85401 0.88083 0.89902 0.91124 0.91294 0.92180 0.93667 0.94869 0.96757 0.98402 0.98636 1.01630 1.02862 1.05579 1.05837 1.08545 1.09508 1.11271 1.12086 1.15691 1.18319 1.18560 1.20648 1.24933 1.27732 1.29723 1.34566 1.34894 1.38211 1.44100 1.50272 1.53023 1.73168 1.77989 22.27750 22.36425 22.48442 22.53506 22.55070 22.55300 22.56344 22.62052 22.64322 22.66987 22.67613 22.69219 22.70759 22.77126 22.78833 31.45264 41.54346 41.57561</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="33">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="33">O O N 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="33">-0.456719 -0.282579 -0.610156 -0.396461 -0.266684 0.424405 0.474570 0.234034 -0.439229 -0.363520 -0.418892 -0.392205 -0.226950 -0.236015 -0.238612 -0.230181 -0.238935 -0.241301 0.222535 0.250050 0.242420 0.288221 0.259559 0.269612 0.356611 0.228787 0.228979 0.226226 0.222402 0.230832 0.319347 0.333676 0.226172</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">O O N C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.100108 -0.282579 0.042867 -0.173926 -0.016634 0.424405 0.474570 0.234034 -0.196810 -0.075298 -0.159333 -0.122592 0.001837 -0.007036 -0.012386 -0.007779 -0.008103 -0.015129</array>
                     </list>
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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.89094866e-01 7.57606236e-02 1.39243278e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
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                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.33365219e+02 1.51362168e+01 1.46978601e+02 1.63185289e+01 -2.83249783e+01 1.25115464e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
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                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-8.7273 -4.3144 -0.0006 -0.0005 -0.0004 7.2788 27.2052 39.5311 49.5346</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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                               dictRef="cc:irrep"
                               size="93">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="93">27.1849 39.4009 49.5146 54.5572 58.1794 101.9794 150.9617 161.2095 218.8672 235.5510 253.0661 310.5032 319.3324 369.9464 392.6534 404.2035 405.1499 466.8975 493.0549 508.2325 534.8934 557.0731 595.9826 603.7877 615.7583 617.7088 643.4415 704.7407 708.1039 714.9826 759.3865 764.7082 808.8949 857.0665 862.2972 864.0154 908.4722 926.7442 935.9504 983.0017 984.0810 988.1962 988.9434 990.6609 994.2033 999.0829 1005.5382 1026.8764 1028.7130 1059.2935 1081.1955 1084.8709 1163.2990 1171.6760 1172.9343 1187.4247 1189.6448 1193.8366 1207.5553 1236.1114 1246.8939 1308.1765 1322.2410 1331.7532 1363.9893 1373.8970 1384.6817 1391.3319 1441.1343 1442.5741 1479.1676 1484.0448 1586.6777 1592.0269 1594.0258 1608.6063 1614.8154 1636.8294 2983.3574 3012.0154 3120.2130 3120.7133 3128.7949 3129.4070 3140.3003 3141.7992 3150.2327 3155.5770 3164.8873 3166.4687 3516.2302 3531.4253 3672.3833</array>
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                     </list>
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                             dataType="xsd:double"
                             dictRef="cc:molmass">241.11028</scalar>
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                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
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                            dictRef="cc:rotconst"
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                             units="nonsi:hartree">-784.505814</scalar>
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                             units="nonsi:hartree">-784.568098</scalar>
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               </property>
               <property>
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                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
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                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">42.341</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">33.161</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">174.276</scalar>
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                     </list>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.984</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.289</scalar>
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                        <list>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.837</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.974</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.518</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.902</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.660</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
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                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.647</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.812</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.968</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.655</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.786</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.836</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.758</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.709</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.654</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.637</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.534</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.486</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.990</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.459</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.323</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.024</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.443</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">25</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">0.999</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">0.994</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.109470e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">6.039297</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.807006</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.595717</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">15.187199</scalar>
                     </list>
                  </module>
               </property>
               <property>
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                     <scalar cmlx:templateRef="discard"
                             dataType="xsd:string"
                             dictRef="g:irspectrum">000266067</scalar>
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               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
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                     <scalar dataType="xsd:double" dictRef="x:dipole">3.6798</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">7.4761 5.7416 -0.1152</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.9754 -7.9494 0.9740 7.4761 5.7416 -0.1152</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-13.1059 10.3773 17.9190 6.6336 -8.0350 -5.9279 -6.0922 16.0134 32.7696 2.1087</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4610.4814 -1106.3466 -499.7975 91.2045 111.8757 43.3737 50.5564 26.4722 23.4327 -1009.6861 -978.1444 -236.8424 -102.9722 22.0680 19.6960</array>
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               <property dictRef="cc:virtualorbs">
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               <property dictRef="cc:occupiedorbs">
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               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:string" dictRef="cc:electronicstate">1-A</scalar>
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.849E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.788E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.2644457</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.2805583</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H15N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.423877 0.6319529 1.2316523</array>
                  <array dataType="xsd:double"
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                  <bond atomRefs2="a3 a8" order="S"/>
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                  <bond atomRefs2="a4 a6" order="S"/>
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                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
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                  <bond atomRefs2="a15 a28" order="S"/>
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                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
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               <property dictRef="cml:molmass">
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               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H15NO2/c16-15(18)13(11-7-3-1-4-8-11)14(17)12-9-5-2-6-10-12/h1-10,13-14,17H,16H2">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
