<?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-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000187060</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.71768"
                        y3="-1.96583"
                        z3="-1.04299"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.57616"
                        y3="1.32579"
                        z3="-0.36662"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.57999"
                        y3="0.33282"
                        z3="-0.30721"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.20887"
                        y3="-0.65047"
                        z3="0.75462"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.10393"
                        y3="-0.74305"
                        z3="-0.06302"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.50182"
                        y3="0.60738"
                        z3="-0.03887"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.32267"
                        y3="-1.16349"
                        z3="-0.21555"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.06257"
                        y3="-1.76464"
                        z3="0.01194"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.87065"
                        y3="0.91086"
                        z3="0.06266"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.41787"
                        y3="-1.44955"
                        z3="0.12215"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.64936"
                        y3="-0.87668"
                        z3="0.58987"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.81971"
                        y3="-0.1097"
                        z3="0.14516"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.51142"
                        y3="1.69599"
                        z3="-0.14039"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.40076"
                        y3="0.26536"
                        z3="-0.06257"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.53394"
                        y3="2.78768"
                        z3="0.62412"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.74063"
                        y3="-2.80833"
                        z3="-0.02666"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.19113"
                        y3="1.95238"
                        z3="0.06737"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.94896"
                        y3="0.15667"
                        z3="1.32042"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.11407"
                        y3="-1.08628"
                        z3="1.58578"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.81689"
                        y3="-1.80257"
                        z3="-0.03581"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.1593"
                        y3="-2.24486"
                        z3="0.18197"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.87834"
                        y3="0.13897"
                        z3="0.22394"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.27024"
                        y3="1.54461"
                        z3="-0.89664"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.19882"
                        y3="3.57902"
                        z3="0.54037"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.27615"
                        y3="2.97444"
                        z3="1.38873"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.06909"
                        y3="2.06969"
                        z3="-0.81097"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
               </bondArray>
               <formula concise="C 11 H 11 N 1 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">194.12259999999992</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/C11H11NO3/c1-2-8-5-3-4-6-9(8)11(15)12-7-10(13)14/h2-6,12-13H,1,7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,12,10,9,8,11,6,5,14,7,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:26O1OO1NC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s1s4s5;s5;s6;s8;s4;s9s10;s6;s2s3s11;s13;s8;s9;s4;s11;s11;s10;s12;s13;s15;s15;s2;/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-14283.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=000187060.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000187060</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">15.9949146 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 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="26">0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">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="26">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 2 2 3 4 4 4 5 5 5 6 6 8 8 9 9 10 10 11 11 11 12 13 13 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">7 14 26 14 7 11 18 6 7 8 9 13 10 16 12 17 12 21 14 19 20 22 15 23 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.2184 1.3773 0.9969 1.2062 1.4106 1.4674 1.0194 1.408 1.4951 1.403 1.4057 1.4752 1.3958 1.0929 1.3961 1.0897 1.399 1.0889 1.5148 1.1188 1.13 1.0903 1.333 1.0981 1.0817 1.0818</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="40">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">14 7 7 11 6 6 7 5 5 9 1 1 4 5 5 10 6 6 12 8 8 12 4 4 4 14 14 19 9 9 10 6 6 15 2 2 3 13 13 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="40">26 11 18 18 7 8 8 9 13 13 4 5 5 10 16 16 12 17 17 12 21 21 14 19 20 19 20 20 10 22 22 15 23 23 3 11 11 24 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="40">112.1413 118.9097 120.6317 115.7642 122.7593 120.2895 116.9165 118.9119 121.1205 119.9597 120.1929 124.3215 115.2795 120.2197 119.4862 120.2913 120.5574 119.5397 119.9004 119.7618 120.0378 120.1987 114.7769 109.6742 109.5131 108.579 107.8027 106.1287 120.2566 119.8417 119.9013 123.6114 115.0595 121.327 119.8336 112.2452 127.9135 122.9077 123.9407 113.1514</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="54">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">26 26 11 11 18 18 7 7 7 18 18 18 7 7 8 8 6 6 8 8 6 6 7 7 5 5 13 13 5 5 9 9 5 5 16 16 6 6 17 17 8 8 21 21 4 4 19 19 20 20 6 6 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">14 14 7 7 7 7 11 11 11 11 11 11 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="54">3 11 1 5 1 5 14 19 20 14 19 20 9 13 9 13 1 4 1 4 10 16 10 16 12 17 12 17 15 23 15 23 12 21 12 21 10 22 10 22 9 22 9 22 2 3 2 3 2 3 24 25 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="54">-1.9734 178.9563 -12.3391 172.655 -167.0393 17.9549 -96.285 141.1876 25.1028 59.6162 -62.9113 -178.9961 -177.8569 1.1253 -0.0654 178.9168 128.2267 -57.0006 -49.6346 125.1381 0.5275 -178.8669 178.4446 -0.9498 -0.3264 179.0992 -179.3207 0.1049 136.133 -43.3317 -44.8953 135.64 -0.5958 179.8876 178.7937 -0.7229 0.2595 -179.9759 -179.164 0.6005 0.2042 -179.5602 179.7201 -0.0443 -0.8154 -179.7931 122.301 -56.6768 -123.1328 57.8895 -179.959 -0.1754 -0.5267 179.2569</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">130</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">156</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">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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= 6328 NPrTT= 32733 LenC2= 5834 LenP2D= 19860.</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= 172 RedAO= T EigKep= 6.79D-04 NBF= 172</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172</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 13 out of a maximum of 130</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="72">0.00086 0.00440 0.00748 0.01007 0.01291 0.01679 0.01761 0.01974 0.02043 0.02067 0.02078 0.02101 0.02112 0.02115 0.02120 0.02145 0.02964 0.03127 0.03714 0.03968 0.04889 0.05419 0.06627 0.10266 0.13502 0.14529 0.15510 0.15776 0.15980 0.15995 0.16000 0.16005 0.16058 0.16249 0.21760 0.22004 0.22063 0.22548 0.23274 0.24393 0.24472 0.24965 0.25057 0.26324 0.27470 0.30632 0.31102 0.31689 0.32362 0.33924 0.34483 0.34785 0.34856 0.34939 0.35591 0.35782 0.36031 0.37277 0.38596 0.41327 0.42671 0.43993 0.44396 0.45320 0.45743 0.46993 0.48373 0.50463 0.51199 0.59357 0.86868 0.98723</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.11867173D-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">0.00098562 0.00000088</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000057 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="120">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="120">2.40402 2.64993 1.88244 2.35873 2.63064 2.74820 1.93057 2.70870 2.85177 2.68080 2.69114 2.81069 2.66098 2.06845 2.66177 2.06987 2.67456 2.06934 2.88620 2.08907 2.09446 2.07044 2.57507 2.07627 2.06959 2.07254 1.89859 2.10786 2.08567 2.08527 2.17735 2.09349 2.01234 2.05902 2.13648 2.08615 2.11494 2.12632 2.04031 2.11302 2.05667 2.11349 2.12268 2.07098 2.08846 2.08442 2.09709 2.10165 2.02261 1.95645 1.86042 1.86785 1.87959 1.87025 2.09307 2.09178 2.09796 2.18342 2.03568 2.06396 2.13619 1.97408 2.17290 2.11145 2.13508 2.03657 -0.03728 3.10121 -0.10968 3.09189 3.13282 0.05119 -1.93409 2.19813 0.15698 1.10663 -1.04434 -3.08549 3.10798 -0.09344 -0.02889 3.05287 2.58761 -0.61437 -0.55850 2.52270 0.03628 -3.10406 -3.10103 0.04182 -0.00056 3.09121 -3.08410 0.00767 2.62053 -0.53843 -0.58180 2.54243 -0.01325 3.13579 3.12704 -0.00710 0.02341 3.13552 -3.06787 0.04424 -0.01647 -3.12847 3.11765 0.00565 0.17809 -2.96668 2.37479 -0.76999 -1.90252 1.23589 3.09525 -0.06082 -0.02872 3.09839</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="120">0.00005 0.00004 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="120">0.00005 -0.00001 0.00000 -0.00002 -0.00009 0.00003 -0.00001 0.00004 -0.00003 -0.00006 -0.00002 -0.00008 0.00002 -0.00001 0.00001 0.00000 -0.00004 0.00000 -0.00003 0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00003 -0.00003 -0.00004 -0.00002 0.00005 -0.00002 -0.00003 0.00000 0.00002 0.00000 0.00006 -0.00006 -0.00005 -0.00005 0.00009 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00001 -0.00010 -0.00012 0.00006 0.00003 0.00013 0.00002 0.00001 0.00000 0.00000 -0.00004 0.00007 -0.00003 -0.00009 -0.00002 0.00011 -0.00008 -0.00008 0.00016 0.00006 0.00014 0.00000 0.00013 -0.00013 0.00000 -0.00021 -0.00008 -0.00007 -0.00008 0.00006 0.00007 0.00012 0.00016 0.00005 0.00009 0.00031 0.00019 0.00038 0.00026 0.00002 0.00005 -0.00005 -0.00002 -0.00008 -0.00007 -0.00012 -0.00011 -0.00014 -0.00023 -0.00010 -0.00019 -0.00006 -0.00010 -0.00009 -0.00013 0.00005 0.00006 0.00004 0.00005 0.00002 0.00001 0.00007 0.00005 -0.00094 -0.00086 -0.00115 -0.00107 -0.00105 -0.00097 -0.00015 0.00005 -0.00007 0.00014</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="120">0.00007 0.00010 0.00001 -0.00003 -0.00002 0.00006 0.00000 0.00003 -0.00001 -0.00001 0.00000 0.00004 0.00001 0.00000 0.00003 0.00000 -0.00003 0.00000 -0.00009 0.00005 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00010 -0.00011 0.00004 -0.00001 -0.00003 -0.00002 0.00007 -0.00005 0.00000 -0.00009 0.00009 0.00003 -0.00002 -0.00001 0.00003 -0.00001 -0.00002 -0.00001 -0.00001 0.00003 0.00004 0.00006 -0.00012 0.00001 0.00009 -0.00011 -0.00001 -0.00001 0.00002 -0.00001 0.00005 -0.00003 -0.00001 0.00005 -0.00004 -0.00002 -0.00004 0.00005 0.00010 0.00017 0.00009 -0.00003 0.00017 0.00005 -0.00111 -0.00122 -0.00105 -0.00118 -0.00128 -0.00112 0.00000 0.00002 0.00003 0.00005 0.00056 0.00068 0.00053 0.00066 -0.00007 -0.00007 -0.00004 -0.00004 0.00005 -0.00004 0.00002 -0.00006 -0.00093 -0.00055 -0.00090 -0.00052 0.00004 0.00005 0.00003 0.00005 -0.00008 -0.00008 0.00001 0.00000 0.00004 0.00004 0.00002 0.00003 -0.00091 -0.00084 -0.00079 -0.00072 -0.00086 -0.00079 0.00045 -0.00008 0.00006 -0.00047</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="120">0.00011 0.00010 0.00001 -0.00004 -0.00010 0.00009 -0.00001 0.00008 -0.00004 -0.00007 -0.00002 -0.00004 0.00004 0.00000 0.00003 0.00000 -0.00007 0.00000 -0.00012 0.00007 -0.00004 0.00000 0.00004 0.00000 -0.00002 -0.00003 -0.00006 -0.00002 0.00015 -0.00012 0.00001 -0.00001 0.00000 -0.00002 0.00013 -0.00010 -0.00004 -0.00014 0.00019 0.00002 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00000 -0.00004 0.00004 -0.00005 -0.00006 -0.00006 0.00004 0.00022 -0.00009 0.00000 -0.00001 0.00002 -0.00006 0.00012 -0.00006 -0.00010 0.00003 0.00007 -0.00010 -0.00012 0.00021 0.00017 0.00032 0.00010 0.00010 0.00004 0.00005 -0.00132 -0.00129 -0.00112 -0.00125 -0.00122 -0.00105 0.00012 0.00018 0.00008 0.00014 0.00087 0.00087 0.00091 0.00091 -0.00005 -0.00002 -0.00009 -0.00006 -0.00004 -0.00011 -0.00010 -0.00018 -0.00107 -0.00078 -0.00101 -0.00071 -0.00002 -0.00005 -0.00005 -0.00008 -0.00003 -0.00002 0.00004 0.00005 0.00006 0.00005 0.00009 0.00008 -0.00186 -0.00171 -0.00194 -0.00178 -0.00191 -0.00176 0.00029 -0.00004 -0.00001 -0.00033</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="120">2.40413 2.65003 1.88245 2.35869 2.63054 2.74829 1.93057 2.70878 2.85173 2.68073 2.69112 2.81064 2.66101 2.06845 2.66181 2.06987 2.67450 2.06934 2.88608 2.08914 2.09442 2.07044 2.57510 2.07627 2.06957 2.07251 1.89854 2.10784 2.08582 2.08515 2.17736 2.09348 2.01234 2.05900 2.13661 2.08605 2.11489 2.12618 2.04050 2.11304 2.05668 2.11346 2.12270 2.07097 2.08845 2.08442 2.09705 2.10169 2.02256 1.95639 1.86037 1.86790 1.87981 1.87016 2.09307 2.09176 2.09797 2.18336 2.03580 2.06390 2.13609 1.97412 2.17298 2.11135 2.13496 2.03678 -0.03712 3.10152 -0.10958 3.09199 3.13286 0.05124 -1.93541 2.19684 0.15586 1.10538 -1.04556 -3.08654 3.10811 -0.09326 -0.02881 3.05300 2.58848 -0.61350 -0.55759 2.52362 0.03623 -3.10408 -3.10112 0.04176 -0.00060 3.09110 -3.08420 0.00749 2.61946 -0.53920 -0.58280 2.54172 -0.01327 3.13574 3.12699 -0.00718 0.02338 3.13550 -3.06782 0.04429 -0.01641 -3.12841 3.11774 0.00574 0.17623 -2.96839 2.37285 -0.77177 -1.90444 1.23413 3.09554 -0.06086 -0.02873 3.09805</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">0.000053 0.000009 0.003566 0.000986</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">-9.032182e-08</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="26">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 2 2 3 4 4 4 5 5 5 6 6 8 8 9 9 10 10 11 11 11 12 13 13 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">7 14 26 14 7 11 18 6 7 8 9 13 10 16 12 17 12 21 14 19 20 22 15 23 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.2722 1.4023 0.9961 1.2482 1.3921 1.4543 1.0216 1.4334 1.5091 1.4186 1.4241 1.4874 1.4081 1.0946 1.4086 1.0953 1.4153 1.095 1.5273 1.1055 1.1083 1.0956 1.3627 1.0987 1.0952 1.0967</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="40">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">14 7 7 11 6 6 7 5 5 9 1 1 4 5 5 10 6 6 12 8 8 12 4 4 4 14 14 19 9 9 10 6 6 15 2 2 3 13 13 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="40">26 11 18 18 7 8 8 9 13 13 4 5 5 10 16 16 12 17 17 12 21 21 14 19 20 19 20 20 10 22 22 15 23 23 3 11 11 24 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="40">108.7812 120.7717 119.5002 119.4775 124.7529 119.9481 115.2985 117.9731 122.4114 119.5276 121.177 121.8292 116.9012 121.0672 117.8388 121.094 121.6207 118.6584 119.6598 119.4287 120.1543 120.4156 115.8872 112.0962 106.5944 107.0201 107.6926 107.1577 119.9244 119.8499 120.2041 125.1009 116.636 118.2559 122.3949 113.1066 124.4982 120.9773 122.3309 116.687</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="53">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">26 26 11 11 18 18 7 7 7 18 18 18 7 7 8 8 6 6 8 8 6 6 7 7 5 5 13 13 5 5 9 9 5 5 16 16 6 6 17 17 8 8 21 21 4 4 19 19 20 20 6 6 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="53">14 14 7 7 7 7 11 11 11 11 11 11 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="53">3 11 1 5 1 5 14 19 20 14 19 20 9 13 9 13 1 4 1 4 10 16 10 16 12 17 12 17 15 23 15 23 12 21 12 21 10 22 10 22 9 22 9 22 2 3 2 3 2 3 24 25 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="53">-2.1362 177.686 -6.284 177.152 179.4971 2.9331 -110.8149 125.9438 8.9941 63.4053 -59.836 -176.7857 178.0744 -5.3537 -1.6555 174.9164 148.2593 -35.2008 -31.9996 144.5403 2.0786 -177.8494 -177.6759 2.396 -0.0319 177.1133 -176.7059 0.4392 150.1451 -30.8497 -33.3344 145.6708 -0.7593 179.6677 179.1664 -0.4067 1.3414 179.652 -175.7758 2.5348 -0.9435 -179.248 178.6284 0.3239 10.2039 -169.9783 136.0652 -44.1169 -109.0066 70.8113 177.3448 -3.4849 -1.6457</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.717681"
                                 y3="-1.96583"
                                 z3="-1.042994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.576157"
                                 y3="1.32579"
                                 z3="-0.366616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.579988"
                                 y3="0.332819"
                                 z3="-0.307207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.208873"
                                 y3="-0.650469"
                                 z3="0.754623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.103925"
                                 y3="-0.743051"
                                 z3="-0.063022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.501821"
                                 y3="0.607379"
                                 z3="-0.03887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.322673"
                                 y3="-1.163489"
                                 z3="-0.215546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.062572"
                                 y3="-1.764642"
                                 z3="0.01194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.870648"
                                 y3="0.910862"
                                 z3="0.062662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.417872"
                                 y3="-1.449548"
                                 z3="0.12215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.649358"
                                 y3="-0.876678"
                                 z3="0.589865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.81971"
                                 y3="-0.109696"
                                 z3="0.145155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.511419"
                                 y3="1.695987"
                                 z3="-0.140385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.400764"
                                 y3="0.265359"
                                 z3="-0.062569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.533937"
                                 y3="2.787679"
                                 z3="0.624122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.74063"
                                 y3="-2.808331"
                                 z3="-0.026658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.191132"
                                 y3="1.952381"
                                 z3="0.067365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.948957"
                                 y3="0.156671"
                                 z3="1.320417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.114065"
                                 y3="-1.086285"
                                 z3="1.585781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.816885"
                                 y3="-1.802572"
                                 z3="-0.035809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.159295"
                                 y3="-2.244859"
                                 z3="0.181969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.878337"
                                 y3="0.138968"
                                 z3="0.22394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.270243"
                                 y3="1.544611"
                                 z3="-0.896643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.198818"
                                 y3="3.57902"
                                 z3="0.540371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.27615"
                                 y3="2.974439"
                                 z3="1.388725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.069087"
                                 y3="2.069686"
                                 z3="-0.810968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 11 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">194.12259999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H11NO3/c1-2-8-5-3-4-6-9(8)11(15)12-7-10(13)14/h2-6,12-13H,1,7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,12,10,9,8,11,6,5,14,7,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:26O1OO1NC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s1s4s5;s5;s6;s8;s4;s9s10;s6;s2s3s11;s13;s8;s9;s4;s11;s11;s10;s12;s13;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 3.840076 0.000000 4.554403 2.237154 0.000000 2.280980 2.651837 3.668618 0.000000 2.402870 4.232644 5.789990 2.454822 0.000000 3.543425 4.153726 6.093914 3.091872 1.408036 0.000000 1.218381 3.361179 4.513543 1.410591 1.495063 2.548719 0.000000 2.980465 5.586759 6.973149 3.534871 1.402951 2.437931 2.470330 0.000000 4.730110 5.479428 7.482173 4.422562 2.423331 1.405738 3.818066 2.795332 0.000000 4.327460 6.623426 8.205300 4.737649 2.426474 2.815693 3.766636 1.395804 2.423743 0.000000 2.753880 2.402307 2.448459 1.467417 3.811988 4.453091 2.478792 4.829572 5.826123 6.112137 0.000000 5.044289 6.574925 8.423501 5.094167 2.796420 2.433243 4.289513 2.417463 1.396088 1.399002 6.529538 0.000000 3.966648 3.117908 5.273375 3.044060 2.511166 1.475218 2.979591 3.795422 2.494717 4.290779 4.140336 3.779790 0.000000 3.624689 1.377293 1.206220 2.512156 4.616180 4.914558 3.397006 5.828765 6.305788 7.033408 1.514770 7.233192 4.166285 0.000000 5.190537 3.576502 5.748560 3.856848 3.641855 2.475897 4.129231 4.840983 3.049245 5.150063 4.854076 4.406869 1.332955 4.723930 0.000000 2.790348 5.986750 7.063692 3.737156 2.161503 3.424070 2.645450 1.092897 3.888099 2.163695 4.835636 3.410971 4.670415 5.990225 5.761506 0.000000 5.644829 5.817437 7.946923 5.158216 3.411567 2.161964 4.704839 3.884968 1.089722 3.409917 6.510599 2.157156 2.699956 6.805587 2.840491 4.977668 0.000000 3.184998 2.619294 3.983036 1.019389 2.633957 2.838505 2.119961 3.804322 4.091471 4.804683 2.119641 4.918575 2.576070 2.817059 3.099355 4.223710 4.683487 0.000000 3.664248 3.149493 2.783198 2.123797 4.541784 5.178262 3.323042 5.452955 6.490399 6.703758 1.118810 7.148872 4.885163 2.150859 5.407430 5.397543 7.162024 2.510588 0.000000 2.334038 3.155001 2.782460 2.130218 4.061536 4.945614 2.581051 4.879838 6.302416 6.246741 1.129961 6.851494 4.829954 2.148946 5.721357 4.667181 7.085661 3.027728 1.797481 0.000000 5.036198 7.643088 9.124625 5.629142 3.413317 3.904638 4.627679 2.157722 3.410780 1.088947 6.956727 2.162312 5.379701 7.969660 6.218131 2.492181 4.308979 5.758268 7.497649 6.993578 0.000000 6.111523 7.571445 9.475210 6.161084 3.886707 3.418967 5.379595 3.405467 2.156999 2.160255 7.604711 1.090290 4.650485 8.285021 5.103884 4.312143 2.481863 5.929581 8.199655 7.940623 2.490264 0.000000 3.541866 2.376142 4.515504 2.902771 2.795829 2.180456 2.792928 4.149543 3.344712 4.858510 3.705743 4.533188 1.098106 3.483149 2.122416 4.873252 3.616173 2.702293 4.601235 4.293024 5.928262 5.453386 0.000000 5.789786 3.398737 5.518230 4.353699 4.554286 3.472513 4.803972 5.826478 4.094984 6.208208 5.085356 5.469131 2.124542 4.647187 1.081742 6.699346 3.789650 3.589381 5.599698 6.012303 7.282799 6.140976 2.491773 0.000000 5.856183 4.543075 6.644448 4.440426 3.994617 2.773433 4.717242 4.997288 2.925614 5.075711 5.556878 4.186652 2.134814 5.596329 1.081840 5.971556 2.541211 3.591042 5.983502 6.449966 6.083573 4.729944 3.107836 1.805756 0.000000 4.676359 0.996900 2.356545 3.648385 5.087725 4.860831 4.283776 6.458574 6.114455 7.438841 3.289311 7.288306 3.661879 1.981340 3.944208 6.895185 6.322624 3.563338 3.963153 3.957128 8.476481 8.243801 2.848960 3.513211 4.953616 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1882430 0.3771763 0.3009562</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="49">-10.00686 -9.96236 -9.92625 -9.92215 -9.91338 -9.91337 -9.91309 -9.91174 -9.91143 -9.90128 -1.04927 -0.98198 -0.96081 -0.85224 -0.80130 -0.73256 -0.71097 -0.68246 -0.66957 -0.59298 -0.57786 -0.57074 -0.53657 -0.52093 -0.49461 -0.47244 -0.44329 -0.43838 -0.43024 -0.42486 -0.41227 -0.40608 -0.39645 -0.38697 -0.36879 -0.36465 -0.35236 -0.34722 -0.33976 -0.33598 -0.31750 -0.30404 -0.29102 -0.27176 -0.25672 -0.24149 -0.22355 -0.22050 -0.21277</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="118">-0.07082 -0.05446 -0.05240 -0.01408 -0.00475 0.02188 0.06873 0.09041 0.09832 0.10217 0.11006 0.12139 0.13071 0.13765 0.14395 0.14492 0.15402 0.16446 0.17477 0.18019 0.19815 0.20702 0.21485 0.22725 0.23505 0.24343 0.25837 0.26390 0.26962 0.27479 0.28110 0.28879 0.30704 0.31442 0.32912 0.33510 0.34056 0.35644 0.35912 0.36005 0.36890 0.37761 0.38243 0.38646 0.39670 0.40288 0.41068 0.41848 0.42992 0.44917 0.45531 0.47228 0.47995 0.48647 0.50484 0.51711 0.54610 0.56087 0.57860 0.58077 0.59871 0.60506 0.61683 0.63043 0.64299 0.67019 0.67514 0.68688 0.71234 0.73787 0.75628 0.76812 0.79373 0.80384 0.81414 0.82549 0.85412 0.87227 0.91108 0.91594 0.92516 0.93781 0.96013 0.97314 0.99968 1.02592 1.05289 1.07367 1.08381 1.10840 1.14024 1.16028 1.17679 1.20941 1.21321 1.23758 1.29570 1.37956 1.44944 1.47307 1.57638 1.65343 1.71498 22.28116 22.36995 22.48540 22.53833 22.56956 22.57687 22.59368 22.67333 22.70025 22.71129 22.79907 31.47676 41.43184 41.51495 41.56188</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="172">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</array>
                     <array dataType="xsd:string"
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                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="172">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="172">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="172">1.13243 0.85925 0.97041 0.84211 1.27817 1.04798 1.08789 0.40827 0.29226 0.29960 1.13231 0.85945 0.94977 0.87524 1.21694 1.03504 1.21507 0.42546 0.25373 0.46634 1.13246 0.85921 0.97562 0.82910 1.08582 1.26126 1.06245 0.20865 0.42652 0.35898 1.15922 0.83111 0.82829 0.71574 0.93343 1.09129 1.07194 0.10770 0.33254 0.29031 1.17429 0.81379 0.75328 0.43792 0.90337 0.92881 0.80063 -0.03764 -0.16077 0.22536 1.17434 0.81381 0.75645 0.44030 0.92645 0.91730 0.77253 -0.08245 -0.15750 0.20626 1.17447 0.81385 0.79083 0.28093 0.91365 0.80189 0.80025 0.09122 0.13532 0.09153 1.17437 0.81397 0.75504 0.54488 0.92335 0.94976 0.74963 0.04665 0.19097 0.22889 1.17436 0.81398 0.75382 0.53549 0.91679 0.94856 0.76158 0.04323 0.20877 0.24299 1.17438 0.81413 0.75582 0.51628 0.93163 0.93365 0.75866 0.05876 0.05287 0.23963 1.17425 0.81428 0.72934 0.66620 0.78737 0.92349 0.95266 0.05028 0.15497 0.21292 1.17439 0.81411 0.75734 0.51275 0.94535 0.92315 0.75032 0.14849 -0.03459 0.23762 1.17439 0.81397 0.75953 0.48354 0.87767 0.88695 0.85508 0.11549 0.04023 0.16034 1.17462 0.81397 0.81586 0.19289 0.86291 0.83653 0.75834 0.08011 0.09636 0.15794 1.17440 0.81419 0.75609 0.57733 0.88088 0.89963 0.85738 0.26781 0.16438 0.21725 0.51449 0.22317 0.51773 0.22599 0.49202 0.17356 0.50124 0.23558 0.48671 0.22059 0.51830 0.24343 0.51824 0.24742 0.51080 0.22898 0.51915 0.25650 0.51866 0.24826 0.46834 0.14738</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.9831 2.8062 2.3937</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.1878</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-89.6673 -81.1411 -89.1827</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.0951 -1.7278 -4.6421</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.0035 5.5226 -2.5190 -5.0951 -1.7278 -4.6421</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">122.7599 23.7933 -3.3389 -7.1329 1.0322 11.8469 -18.5151 12.6896 5.6609 12.8280</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3639.9397 -1034.9632 -208.7616 62.6322 -67.7387 3.8903 -50.3066 -44.3082 -44.6196 -625.2835 -592.0961 -230.3011 -35.1003 9.2004 25.7466</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.666122"
                                 y3="-2.227795"
                                 z3="-0.791648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.846388"
                                 y3="1.221271"
                                 z3="-0.753211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.814465"
                                 y3="0.184225"
                                 z3="-0.081613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.254121"
                                 y3="-0.494667"
                                 z3="0.636752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.111183"
                                 y3="-0.745323"
                                 z3="-0.04055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.5277"
                                 y3="0.619756"
                                 z3="0.092339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.324717"
                                 y3="-1.202745"
                                 z3="-0.120019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.080923"
                                 y3="-1.778986"
                                 z3="-0.100719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.922954"
                                 y3="0.885336"
                                 z3="0.196058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.455227"
                                 y3="-1.493479"
                                 z3="0.011534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.669301"
                                 y3="-0.824003"
                                 z3="0.575542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.875945"
                                 y3="-0.15158"
                                 z3="0.170995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.566741"
                                 y3="1.754202"
                                 z3="0.049882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.566701"
                                 y3="0.212667"
                                 z3="-0.097261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.725571"
                                 y3="2.940432"
                                 z3="0.701412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.72618"
                                 y3="-2.805288"
                                 z3="-0.238416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.256814"
                                 y3="1.92716"
                                 z3="0.249785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.950366"
                                 y3="0.320393"
                                 z3="1.172578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.094613"
                                 y3="-1.018851"
                                 z3="1.577165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.750367"
                                 y3="-1.765894"
                                 z3="-0.002977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.19067"
                                 y3="-2.303661"
                                 z3="-0.031524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.942729"
                                 y3="0.086245"
                                 z3="0.247234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.329189"
                                 y3="1.617846"
                                 z3="-0.571322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.005571"
                                 y3="3.747943"
                                 z3="0.588372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.573369"
                                 y3="3.133584"
                                 z3="1.369818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.490187"
                                 y3="1.837414"
                                 z3="-1.198407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 11 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">194.12259999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H11NO3/c1-2-8-5-3-4-6-9(8)11(15)12-7-10(13)14/h2-6,12-13H,1,7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,12,10,9,8,11,6,5,14,7,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:26O1OO1NC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s1s4s5;s5;s6;s8;s4;s9s10;s6;s2s3s11;s13;s8;s9;s4;s11;s11;s10;s12;s13;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 4.080576 0.000000 4.850849 2.323755 0.000000 2.321596 2.722454 3.694995 0.000000 2.433246 4.476354 5.998253 2.473101 0.000000 3.701734 4.495489 6.359481 3.045792 1.433382 0.000000 1.272152 3.554661 4.699255 1.392074 1.509092 2.607307 0.000000 2.867938 5.805659 7.169444 3.649090 1.418617 2.469269 2.473768 0.000000 4.852692 5.856558 7.774079 4.421151 2.448989 1.424088 3.873932 2.809929 0.000000 4.262609 6.903988 8.438671 4.854532 2.461096 2.861407 3.793390 1.408129 2.444611 0.000000 2.802244 2.445422 2.459695 1.454285 3.831164 4.464610 2.474738 4.892234 5.859963 6.186772 0.000000 5.086032 6.923051 8.700563 5.162578 2.835699 2.472934 4.339953 2.438110 1.408550 1.415318 6.592121 0.000000 4.252579 3.546608 5.607093 2.952519 2.559730 1.487351 3.093073 3.846927 2.515559 4.346522 4.170783 3.820668 0.000000 3.853750 1.402285 1.248186 2.527276 4.775307 5.114155 3.537566 5.988518 6.531014 7.227049 1.527310 7.456381 4.413992 0.000000 5.556673 4.222598 6.237131 3.965257 3.779417 2.529806 4.352444 4.975268 3.050786 5.252287 5.070697 4.445980 1.362666 5.148026 0.000000 2.522434 6.114456 7.193178 3.871316 2.158896 3.446697 2.605445 1.094577 3.904067 2.184702 4.889609 3.439662 4.713424 6.094471 5.907436 0.000000 5.808413 6.225219 8.263969 5.134542 3.439504 2.173460 4.770788 3.903983 1.095329 3.434662 6.541701 2.170412 2.703029 7.044166 2.763671 4.997724 0.000000 3.229898 2.848709 4.064824 1.021615 2.618666 2.719806 2.093369 3.900947 4.034273 4.903815 2.149612 4.951687 2.370204 2.910207 3.145690 4.350251 4.597130 0.000000 3.601443 3.241977 2.675225 2.132265 4.514480 5.124013 3.253701 5.493566 6.460998 6.751064 1.105488 7.163668 4.840240 2.131480 5.571056 5.452315 7.126116 2.560285 0.000000 2.275837 3.081433 2.840712 2.064952 3.994314 4.899211 2.492913 4.832296 6.265398 6.211588 1.108339 6.822337 4.837053 2.142427 5.893031 4.601657 7.056115 2.995751 1.781411 0.000000 4.916500 7.903554 9.342619 5.776228 3.451339 3.956402 4.648501 2.175110 3.439273 1.095046 7.043942 2.184381 5.441116 8.155553 6.328082 2.523518 4.341782 5.896251 7.570598 6.961897 0.000000 6.155751 7.934704 9.763226 6.236196 3.931294 3.459921 5.435288 3.433671 2.172707 2.182601 7.673288 1.095629 4.687249 8.517339 5.112444 4.352357 2.496254 5.969896 8.221242 7.916865 2.520903 0.000000 3.866655 2.554730 4.734214 2.603392 2.817970 2.210128 2.856471 4.191488 3.420801 4.933748 3.571281 4.622234 1.098717 3.561003 2.116980 4.888710 3.691789 2.260626 4.383575 4.199383 6.008221 5.550582 0.000000 6.168487 4.031645 6.022826 4.422777 4.672485 3.518881 5.011286 5.947709 4.113962 6.307326 5.291343 5.517848 2.143015 5.064575 1.095181 6.828424 3.751406 3.603059 5.765606 6.187568 7.390171 6.165231 2.446821 0.000000 6.199326 5.262932 7.183996 4.657928 4.153152 2.820172 4.962469 5.153002 2.872927 5.176488 5.856075 4.187043 2.158292 6.091338 1.096739 6.154671 2.354553 3.784467 6.251061 6.677136 6.194970 4.679642 3.112108 1.865783 0.000000 4.966560 0.996146 2.394572 3.715696 5.402199 5.322396 4.519478 6.732052 6.631694 7.797280 3.302103 7.751854 4.245446 1.964224 4.753796 7.048883 6.901255 3.791254 4.002315 3.867843 8.803731 8.733301 3.230070 4.357206 5.823696 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1256618 0.3538332 0.2805644</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= 169 169 169 169 169 MxSgAt= 26 MxSgA2= 26.</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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= 6328 NPrTT= 32733 LenC2= 5797 LenP2D= 19616.</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= 172 RedAO= T EigKep= 7.24D-04 NBF= 172</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172</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= 169 169 169 169 169 MxSgAt= 26 MxSgA2= 26.</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">-704.973660593974</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-704.864964610336</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.108695983638</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.162541925235</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.297577314900</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.189802383227</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027260457991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.286504810297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.096702427070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.291776752986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005271942690</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.291987612742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000210859755</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.292082138957</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000094526215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.292085765467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003626510</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.292053589919</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000032175547</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.292053267475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000322444</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.292053807199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000539723</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.292053845894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000038696</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.292053863701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017807</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.292053865432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001731</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.292053865497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.292053865524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.292053865515</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000009</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">-705.292053866</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">7.026811737951e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.543512827885e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.187564039890e+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=113383071.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      109418 IEndB=      109418 NGot=   402653184 MDV=   291858886</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   291858886 LenY=   291828861</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=  14878 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">7.80221327e-01 1.10405152e+00 9.41745132e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="26">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="26">8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016718298 -0.047667335 -0.050029343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022218737 0.017841719 -0.004220094</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.068816552 -0.008176515 -0.009019220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007533314 -0.001119532 -0.007839234</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003371394 -0.005884403 -0.003079733</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002422349 0.007813177 0.001037539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005181968 0.041442585 0.052994299</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002073564 -0.009697211 -0.002218645</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004415730 0.005552763 0.002822963</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006778566 -0.008455279 0.000782804</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001305936 -0.018500837 0.007427742</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011320238 0.003668637 0.001813237</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001825898 -0.019572018 -0.016563650</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.040932969 0.001636829 0.006938580</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002613970 0.023842994 0.010677608</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001348401 -0.000937903 -0.000300424</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000164122 0.003731367 -0.001177096</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005863093 0.000836347 0.001265914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000919767 0.002634903 -0.007430966</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005199657 0.012585784 0.007231725</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002921286 -0.003131008 0.000239257</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003677827 0.000894625 -0.000084466</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002300535 0.002561521 0.003695170</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008405670 0.005728090 -0.004266294</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009250379 -0.002865283 0.007224741</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002720327 -0.004764017 0.002077586</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.068816552</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016084680</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">-705.309356202674</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.309377097801</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020895128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.309376850136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000247665</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.309377229696</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000379560</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.309377298071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000068375</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.309377302685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004614</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.309377303206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000520</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.309377303261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.309377303269</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">-705.309377303</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">7.019471628720e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.504044540558e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.168219670923e+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=113383071.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      109418 IEndB=      109418 NGot=   402653184 MDV=   291858886</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   291858886 LenY=   291828861</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=  14878 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="172">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="172">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="172">-18.828920 -18.781813 -18.739389 -14.038398 -10.054044 -10.010156 -9.963180 -9.936183 -9.930468 -9.921535 -9.920481 -9.918418 -9.917407 -9.915837 -9.911754 -1.033448 -0.954321 -0.952899 -0.857236 -0.795443 -0.729836 -0.711222 -0.683965 -0.668167 -0.592338 -0.578733 -0.567596 -0.543179 -0.520143 -0.497702 -0.472724 -0.440126 -0.436947 -0.430906 -0.423120 -0.418150 -0.404057 -0.393233 -0.383163 -0.368470 -0.363181 -0.354762 -0.348252 -0.342355 -0.331351 -0.315152 -0.310079 -0.291058 -0.274852 -0.257811 -0.239329 -0.225101 -0.218650 -0.211717 -0.084422 -0.066373 -0.064001 -0.015683 -0.000993 0.021350 0.066061 0.089110 0.095643 0.099221 0.107797 0.118520 0.126722 0.134195 0.136592 0.142563 0.151989 0.160019 0.164388 0.174236 0.195276 0.203364 0.207361 0.217654 0.233518 0.244730 0.251674 0.255760 0.264458 0.273692 0.277594 0.288770 0.299575 0.307645 0.322600 0.327700 0.333317 0.347118 0.351557 0.354127 0.359729 0.369051 0.374708 0.376689 0.387136 0.396468 0.408538 0.415811 0.424408 0.440741 0.455519 0.461732 0.474073 0.481169 0.492502 0.499733 0.518451 0.546018 0.557596 0.566279 0.582678 0.595757 0.604916 0.616419 0.628894 0.634013 0.668148 0.683912 0.705109 0.721316 0.744821 0.767066 0.777731 0.794959 0.810765 0.825095 0.836814 0.863644 0.884654 0.911073 0.921592 0.937831 0.961036 0.977089 0.991162 1.000519 1.032662 1.088372 1.096048 1.120664 1.131379 1.158938 1.183606 1.199807 1.217466 1.232527 1.297763 1.389559 1.433029 1.462345 1.565051 1.647423 1.706342 22.275136 22.359665 22.476238 22.524039 22.565745 22.570704 22.591242 22.659288 22.685319 22.702569 22.773643 31.473789 41.425558 41.506726 41.560413</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="172">29.116367 29.117113 29.117616 22.045458 15.957972 15.956504 15.956629 15.954644 15.953378 15.954649 15.955649 15.954449 15.955590 15.954288 15.956433 2.510271 2.547387 2.732876 2.131641 1.504281 1.541398 1.643245 1.692732 1.644357 1.810797 1.568958 1.600027 1.529934 1.348558 1.459012 1.344419 1.340461 1.684599 1.416986 1.482725 2.003582 1.323784 1.349827 1.292932 1.764780 1.603569 1.905419 1.868249 1.474452 1.223924 1.449574 1.439805 2.395884 1.145422 2.245776 1.393733 1.962286 1.410039 2.279143 1.539613 1.926518 1.839445 1.549979 1.843666 1.578693 1.450945 1.647213 1.318861 1.347068 1.611133 1.611964 1.233500 1.656714 1.271991 1.344772 1.397462 1.834799 1.386637 1.514240 1.129517 1.630328 1.158744 1.172366 1.283111 1.358666 1.526427 1.647803 1.453373 1.465339 1.810836 1.598087 1.503905 1.591448 1.767835 1.712093 1.699350 2.064809 1.755446 1.810737 1.724680 1.819139 1.651340 1.674904 1.940192 1.654783 1.837744 1.722363 2.087935 2.385185 2.367666 2.485109 2.003397 2.065465 2.148232 2.402722 2.097072 2.761217 2.097989 2.424225 2.388975 2.090526 2.737938 3.172542 2.081052 2.235115 2.401494 2.463348 2.657575 2.552245 2.471824 2.568606 2.396754 2.636838 2.700497 2.835109 2.653013 2.801423 2.925312 2.940974 2.919485 2.953203 2.821507 2.927210 2.838135 2.893261 2.906046 2.691152 2.666573 2.822756 2.701050 2.910396 2.868065 2.643288 2.895525 2.889424 2.712456 3.402338 3.165797 2.888330 4.743324 5.143730 5.187112 57.410171 57.404242 57.400091 57.402721 57.397966 57.394017 57.401718 57.401727 57.399479 57.391856 57.382056 80.074446 105.855422 105.843906 105.843811</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.019471628720D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2071.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-12T21:11:25.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">O O O N C C C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.218379 -0.429354 -0.200073 -0.361570 0.160960 0.232523 0.106056 -0.377497 -0.399566 -0.235814 -0.465747 -0.228931 -0.167185 0.210461 -0.609343 0.262340 0.256281 0.334417 0.263171 0.292699 0.238273 0.234336 0.260216 0.224350 0.233089 0.384286</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="172">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="172">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="172">1.13252 0.85919 0.97177 0.86604 1.27994 1.03311 1.06311 0.44065 0.28109 0.34882 1.13238 0.85938 0.95500 0.88638 1.18912 1.07656 1.17653 0.41667 0.30880 0.41801 1.13255 0.85914 0.97917 0.85200 1.05176 1.21310 1.10692 0.20993 0.42683 0.39642 1.15914 0.83118 0.82325 0.70838 0.94602 1.06811 1.10241 0.10861 0.29504 0.33716 1.17434 0.81384 0.75050 0.48637 0.89307 0.91861 0.79335 -0.03276 -0.16197 0.23343 1.17438 0.81384 0.75401 0.46739 0.91626 0.90697 0.76779 -0.11313 -0.16881 0.20512 1.17453 0.81392 0.78876 0.28548 0.90011 0.81570 0.77080 0.08870 0.09860 0.11726 1.17440 0.81399 0.75579 0.56104 0.91916 0.95010 0.73654 0.03724 0.18612 0.22108 1.17439 0.81400 0.75333 0.55244 0.90884 0.94363 0.75736 0.04642 0.19174 0.24545 1.17441 0.81414 0.75538 0.53362 0.92769 0.92507 0.75383 0.05711 0.05398 0.24089 1.17422 0.81427 0.73209 0.65420 0.78267 0.93525 0.96003 0.03477 0.14955 0.20296 1.17443 0.81413 0.75756 0.52633 0.94139 0.91454 0.74492 0.14502 -0.02518 0.23773 1.17442 0.81399 0.75623 0.52216 0.89315 0.89094 0.81878 0.17356 0.02404 0.19311 1.17472 0.81398 0.81640 0.22928 0.86906 0.79846 0.74468 0.07231 0.11533 0.15474 1.17445 0.81423 0.75542 0.60136 0.88255 0.90364 0.81865 0.24170 0.14915 0.23464 0.51077 0.21489 0.51557 0.24017 0.48942 0.16693 0.50606 0.22818 0.49300 0.20968 0.51513 0.24886 0.51541 0.25246 0.51037 0.19223 0.51244 0.26538 0.51262 0.26262 0.47093 0.14304</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">O O O N C C C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.276237 -0.418824 -0.227816 -0.379312 0.131221 0.276180 0.146145 -0.355450 -0.387598 -0.236124 -0.440007 -0.230874 -0.260373 0.211026 -0.575801 0.274346 0.244258 0.343647 0.265762 0.297314 0.236013 0.232130 0.297397 0.222186 0.224760 0.386032</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">8.77986824e-01 1.31472130e+00 7.19596136e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.2316 3.3417 1.8290</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.4150</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-89.0576 -83.8072 -88.4757</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.3389 1.3443 -4.0541</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.9441 3.3063 -1.3622 -6.3389 1.3443 -4.0541</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">140.1563 35.6996 -12.2673 -1.3568 10.4677 -8.4370 -21.7770 11.8127 3.3703 17.6828</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3923.9818 -1124.8631 -200.5778 -1.5319 2.6545 -6.7565 -62.0595 -49.5976 -63.3391 -667.2753 -612.6884 -235.8396 -45.4216 7.2623 15.8647</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-705.3093773</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.614E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.581E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-1.4453539,2.4581331,-1.0127793,-4.7127925,0.9994379,-3.0141491</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H11N1O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.8779868 1.3147213 0.7195961</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="-0.66612187"
                        y3="-2.22779542"
                        z3="-0.79164819">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000003261 -0.000047247 -0.000025544</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000019475 0.000024428 -0.000016501</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000021783 -0.000013116 -0.000003101</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000039577 -0.000008993 -0.000016077</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000001717 -0.000018430 -0.000006714</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000001818 -0.000000297 0.000008209</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000009350 0.000042229 0.000050105</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000001069 0.000007780 0.000000278</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000009335 0.000008720 -0.000003550</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000012934 0.000011629 0.000002533</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000030919 0.000023892 -0.000018919</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000006671 -0.000010224 -0.000002528</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000002995 0.000004385 -0.000016420</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000028815 -0.000038192 0.000033472</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000001901 0.000016159 -0.000004995</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000001906 0.000000366 0.000004615</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000001870 0.000003010 -0.000004603</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000014803 0.000009151 -0.000006824</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000002783 -0.000014775 0.000012689</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000005746 -0.000000948 0.000013229</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000002047 0.000002621 0.000000326</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000001027 0.000007848 -0.000002613</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000005908 -0.000000439 0.000002495</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000012300 -0.000001969 -0.000002203</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000004467 -0.000003364 0.000001739</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000006348 -0.000004225 0.000000898</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.84638805"
                        y3="1.22127122"
                        z3="-0.75321129"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.81446463"
                        y3="0.18422455"
                        z3="-0.08161303"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.25412108"
                        y3="-0.49466651"
                        z3="0.63675212"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.11118269"
                        y3="-0.7453227"
                        z3="-0.04055041"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.5276996"
                        y3="0.6197556"
                        z3="0.09233851"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.32471677"
                        y3="-1.20274506"
                        z3="-0.120019"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.08092283"
                        y3="-1.77898581"
                        z3="-0.10071889"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.92295407"
                        y3="0.88533592"
                        z3="0.1960583"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.45522697"
                        y3="-1.49347887"
                        z3="0.01153414"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.66930118"
                        y3="-0.82400268"
                        z3="0.57554219"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.8759447"
                        y3="-0.15157995"
                        z3="0.17099468"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.56674123"
                        y3="1.75420212"
                        z3="0.04988241"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.56670101"
                        y3="0.21266737"
                        z3="-0.09726065"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.72557097"
                        y3="2.94043186"
                        z3="0.70141216"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.72618032"
                        y3="-2.80528817"
                        z3="-0.23841593"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.25681369"
                        y3="1.92715976"
                        z3="0.24978466"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.95036611"
                        y3="0.32039294"
                        z3="1.17257777"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.09461252"
                        y3="-1.01885109"
                        z3="1.57716479"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.7503672"
                        y3="-1.76589405"
                        z3="-0.00297716"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.19066998"
                        y3="-2.30366147"
                        z3="-0.03152412"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.94272922"
                        y3="0.08624523"
                        z3="0.24723423"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.32918895"
                        y3="1.61784553"
                        z3="-0.57132197"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.00557064"
                        y3="3.74794302"
                        z3="0.58837167"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.57336945"
                        y3="3.13358401"
                        z3="1.36981768"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.49018672"
                        y3="1.83741366"
                        z3="-1.19840666"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">194.12259999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H11NO3/c1-2-8-5-3-4-6-9(8)11(15)12-7-10(13)14/h2-6,12-13H,1,7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,12,10,9,8,11,6,5,14,7,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:26O1OO1NC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s1s4s5;s5;s6;s8;s4;s9s10;s6;s2s3s11;s13;s8;s9;s4;s11;s11;s10;s12;s13;s15;s15;s2;/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-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000187060</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">72</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H11NO3)]</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="-0.66612"
                        y3="-2.22779"
                        z3="-0.79165"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.84639"
                        y3="1.22127"
                        z3="-0.75321"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.81447"
                        y3="0.18423"
                        z3="-0.08161"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.25412"
                        y3="-0.49467"
                        z3="0.63675"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.11118"
                        y3="-0.74532"
                        z3="-0.04055"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.5277"
                        y3="0.61976"
                        z3="0.09234"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.32472"
                        y3="-1.20275"
                        z3="-0.12002"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.08092"
                        y3="-1.77899"
                        z3="-0.10072"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.92295"
                        y3="0.88534"
                        z3="0.19606"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.45523"
                        y3="-1.49348"
                        z3="0.01153"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.6693"
                        y3="-0.8240"
                        z3="0.57554"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.87595"
                        y3="-0.15158"
                        z3="0.1710"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.56674"
                        y3="1.7542"
                        z3="0.04988"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.5667"
                        y3="0.21267"
                        z3="-0.09726"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.72557"
                        y3="2.94043"
                        z3="0.70141"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.72618"
                        y3="-2.80529"
                        z3="-0.23842"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.25681"
                        y3="1.92716"
                        z3="0.24979"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.95037"
                        y3="0.32039"
                        z3="1.17258"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.09461"
                        y3="-1.01885"
                        z3="1.57717"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.75037"
                        y3="-1.76589"
                        z3="-0.00298"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.19067"
                        y3="-2.30366"
                        z3="-0.03152"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.94273"
                        y3="0.08625"
                        z3="0.24723"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.32919"
                        y3="1.61785"
                        z3="-0.57132"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.00557"
                        y3="3.74794"
                        z3="0.58837"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.57337"
                        y3="3.13358"
                        z3="1.36982"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.49019"
                        y3="1.83741"
                        z3="-1.19841"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
               </bondArray>
               <formula concise="C 11 H 11 N 1 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">194.12259999999992</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/C11H11NO3/c1-2-8-5-3-4-6-9(8)11(15)12-7-10(13)14/h2-6,12-13H,1,7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,12,10,9,8,11,6,5,14,7,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:26O1OO1NC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s1s4s5;s5;s6;s8;s4;s9s10;s6;s2s3s11;s13;s8;s9;s4;s11;s11;s10;s12;s13;s15;s15;s2;/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-14975.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=000187060-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">000187060</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">15.9949146 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 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="26">0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">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">0.000090 0.000028 0.023558 0.005759</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">-1.228261e-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">928.5683166875</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">172</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">404</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">172</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">54</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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="-0.666122"
                                 y3="-2.227795"
                                 z3="-0.791648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.846388"
                                 y3="1.221271"
                                 z3="-0.753211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.814465"
                                 y3="0.184225"
                                 z3="-0.081613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.254121"
                                 y3="-0.494667"
                                 z3="0.636752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.111183"
                                 y3="-0.745323"
                                 z3="-0.04055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.5277"
                                 y3="0.619756"
                                 z3="0.092339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.324717"
                                 y3="-1.202745"
                                 z3="-0.120019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.080923"
                                 y3="-1.778986"
                                 z3="-0.100719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.922954"
                                 y3="0.885336"
                                 z3="0.196058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.455227"
                                 y3="-1.493479"
                                 z3="0.011534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.669301"
                                 y3="-0.824003"
                                 z3="0.575542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.875945"
                                 y3="-0.15158"
                                 z3="0.170995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.566741"
                                 y3="1.754202"
                                 z3="0.049882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.566701"
                                 y3="0.212667"
                                 z3="-0.097261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.725571"
                                 y3="2.940432"
                                 z3="0.701412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.72618"
                                 y3="-2.805288"
                                 z3="-0.238416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.256814"
                                 y3="1.92716"
                                 z3="0.249785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.950366"
                                 y3="0.320393"
                                 z3="1.172578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.094613"
                                 y3="-1.018851"
                                 z3="1.577165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.750367"
                                 y3="-1.765894"
                                 z3="-0.002977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.19067"
                                 y3="-2.303661"
                                 z3="-0.031524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.942729"
                                 y3="0.086245"
                                 z3="0.247234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.329189"
                                 y3="1.617846"
                                 z3="-0.571322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.005571"
                                 y3="3.747943"
                                 z3="0.588372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.573369"
                                 y3="3.133584"
                                 z3="1.369818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.490187"
                                 y3="1.837414"
                                 z3="-1.198407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 11 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">194.12259999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H11NO3/c1-2-8-5-3-4-6-9(8)11(15)12-7-10(13)14/h2-6,12-13H,1,7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,12,10,9,8,11,6,5,14,7,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:26O1OO1NC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s1s4s5;s5;s6;s8;s4;s9s10;s6;s2s3s11;s13;s8;s9;s4;s11;s11;s10;s12;s13;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 4.080575 0.000000 4.850849 2.323755 0.000000 2.321595 2.722454 3.694996 0.000000 2.433246 4.476354 5.998254 2.473101 0.000000 3.701734 4.495489 6.359481 3.045793 1.433383 0.000000 1.272152 3.554660 4.699255 1.392073 1.509092 2.607308 0.000000 2.867938 5.805659 7.169445 3.649090 1.418617 2.469269 2.473768 0.000000 4.852691 5.856558 7.774079 4.421151 2.448989 1.424087 3.873933 2.809930 0.000000 4.262609 6.903988 8.438671 4.854532 2.461096 2.861407 3.793390 1.408129 2.444611 0.000000 2.802243 2.445422 2.459696 1.454284 3.831164 4.464610 2.474737 4.892234 5.859963 6.186772 0.000000 5.086032 6.923051 8.700563 5.162578 2.835699 2.472934 4.339954 2.438110 1.408551 1.415318 6.592121 0.000000 4.252579 3.546607 5.607093 2.952519 2.559731 1.487351 3.093073 3.846927 2.515559 4.346522 4.170783 3.820668 0.000000 3.853750 1.402285 1.248186 2.527276 4.775307 5.114156 3.537565 5.988518 6.531014 7.227049 1.527310 7.456381 4.413992 0.000000 5.556672 4.222598 6.237131 3.965257 3.779417 2.529806 4.352444 4.975269 3.050786 5.252287 5.070697 4.445980 1.362666 5.148027 0.000000 2.522434 6.114456 7.193178 3.871315 2.158895 3.446697 2.605444 1.094577 3.904067 2.184702 4.889608 3.439662 4.713424 6.094470 5.907435 0.000000 5.808413 6.225219 8.263969 5.134542 3.439505 2.173460 4.770789 3.903984 1.095329 3.434662 6.541701 2.170413 2.703029 7.044167 2.763671 4.997724 0.000000 3.229898 2.848709 4.064824 1.021616 2.618667 2.719806 2.093369 3.900947 4.034273 4.903815 2.149612 4.951687 2.370204 2.910207 3.145690 4.350251 4.597131 0.000000 3.601443 3.241977 2.675225 2.132266 4.514481 5.124014 3.253702 5.493566 6.460998 6.751065 1.105488 7.163669 4.840241 2.131480 5.571057 5.452315 7.126117 2.560285 0.000000 2.275836 3.081432 2.840713 2.064951 3.994314 4.899211 2.492913 4.832296 6.265398 6.211587 1.108339 6.822337 4.837052 2.142427 5.893031 4.601657 7.056115 2.995751 1.781412 0.000000 4.916500 7.903554 9.342620 5.776227 3.451339 3.956402 4.648502 2.175110 3.439273 1.095046 7.043942 2.184381 5.441116 8.155552 6.328082 2.523518 4.341782 5.896251 7.570599 6.961897 0.000000 6.155751 7.934703 9.763226 6.236195 3.931294 3.459920 5.435288 3.433670 2.172707 2.182600 7.673287 1.095628 4.687249 8.517339 5.112444 4.352356 2.496254 5.969896 8.221242 7.916865 2.520903 0.000000 3.866655 2.554730 4.734214 2.603393 2.817971 2.210128 2.856471 4.191488 3.420801 4.933748 3.571281 4.622235 1.098716 3.561003 2.116980 4.888710 3.691789 2.260627 4.383576 4.199383 6.008221 5.550581 0.000000 6.168487 4.031645 6.022826 4.422777 4.672486 3.518881 5.011286 5.947709 4.113963 6.307327 5.291343 5.517848 2.143016 5.064575 1.095181 6.828424 3.751406 3.603059 5.765606 6.187568 7.390171 6.165232 2.446821 0.000000 6.199326 5.262931 7.183996 4.657928 4.153152 2.820172 4.962469 5.153002 2.872927 5.176489 5.856075 4.187044 2.158292 6.091338 1.096739 6.154670 2.354553 3.784466 6.251061 6.677136 6.194970 4.679643 3.112108 1.865783 0.000000 4.966560 0.996147 2.394572 3.715697 5.402200 5.322397 4.519479 6.732053 6.631694 7.797280 3.302104 7.751855 4.245446 1.964225 4.753796 7.048883 6.901256 3.791255 4.002315 3.867844 8.803731 8.733301 3.230070 4.357207 5.823696 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H11NO3</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="-0.445321"
                                 y3="-2.29575"
                                 z3="-0.560575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.830438"
                                 y3="1.006085"
                                 z3="-0.805926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.70834"
                                 y3="-0.062828"
                                 z3="0.048908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.091576"
                                 y3="-0.453881"
                                 z3="0.696277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.261321"
                                 y3="-0.640682"
                                 z3="-0.042109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.59751"
                                 y3="0.752393"
                                 z3="-0.07221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.145675"
                                 y3="-1.185704"
                                 z3="-0.016167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.290106"
                                 y3="-1.617366"
                                 z3="-0.029252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.976504"
                                 y3="1.107344"
                                 z3="-0.051973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.647257"
                                 y3="-1.242912"
                                 z3="-0.001848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.485156"
                                 y3="-0.868613"
                                 z3="0.725863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.989923"
                                 y3="0.130297"
                                 z3="-0.003237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.567966"
                                 y3="1.81841"
                                 z3="-0.19814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.465837"
                                 y3="0.035314"
                                 z3="-0.018351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.674945"
                                 y3="3.075738"
                                 z3="0.316198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.994624"
                                 y3="-2.671222"
                                 z3="-0.04254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.247466"
                                 y3="2.166253"
                                 z3="-0.122953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.821045"
                                 y3="0.430811"
                                 z3="1.129673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.864872"
                                 y3="-0.977215"
                                 z3="1.758396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.527153"
                                 y3="-1.871041"
                                 z3="0.254918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.429172"
                                 y3="-2.009401"
                                 z3="0.013266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.042045"
                                 y3="0.435855"
                                 z3="0.005478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.337685"
                                 y3="1.563955"
                                 z3="-0.76579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.107601"
                                 y3="3.822809"
                                 z3="0.146117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.530637"
                                 y3="3.388938"
                                 z3="0.926552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.524945"
                                 y3="1.532055"
                                 z3="-1.288963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 11 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">194.12259999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H11NO3/c1-2-8-5-3-4-6-9(8)11(15)12-7-10(13)14/h2-6,12-13H,1,7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,12,10,9,8,11,6,5,14,7,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:26O1OO1NC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s1s4s5;s5;s6;s8;s4;s9s10;s6;s2s3s11;s13;s8;s9;s4;s11;s11;s10;s12;s13;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1256619 0.3538331 0.2805644</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= 6328 NPrTT= 32733 LenC2= 5797 LenP2D= 19616.</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= 172 RedAO= T EigKep= 7.24D-04 NBF= 172</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172</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= 169 169 169 169 169 MxSgAt= 26 MxSgA2= 26.</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">-704.990689070275</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-704.775109325675</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.215579744600</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.177511695827</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.402402370152</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.169634245086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.007877450742</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.259561480623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.089927235537</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.308209205599</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.048647724976</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.309020376518</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000811170919</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.309302540612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000282164094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.309375594037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000073053426</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.309388452430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012858393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.309409545311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021092881</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.309408741839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000803473</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.309409813174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001071336</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.309409829530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016356</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.309409878977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000049447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.309409882104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.309409882252</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.309409882257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.309409882254</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</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">-705.309409882</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.019468118584e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.504043626710e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.168219088282e+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=113383355.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      109702 IEndB=      109702 NGot=   402653184 MDV=   291858602</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   291858602 LenY=   291828577</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=  14878 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=    26.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     27 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=11111111111111111111111111</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= 402652748 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=113281446.</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= 14878 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 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 0 Test12= 7.87D-15 1.23D-09 XBig12= 3.98D+02 1.08D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 78 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 1 Test12= 7.87D-15 1.23D-09 XBig12= 1.10D+02 2.58D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 2 Test12= 7.87D-15 1.23D-09 XBig12= 5.25D-01 9.09D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 3 Test12= 7.87D-15 1.23D-09 XBig12= 2.56D-04 1.45D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">58 vectors produced by pass 4 Test12= 7.87D-15 1.23D-09 XBig12= 4.72D-08 2.07D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">9 vectors produced by pass 5 Test12= 7.87D-15 1.23D-09 XBig12= 5.77D-12 2.93D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.87D-15 1.23D-09 XBig12= 8.02D-16 2.72D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 381 with 81 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 138.55 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">184.409 -8.105 159.768 -3.191 4.445 71.484</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">321.563 -13.134 344.657 -9.946 27.356 122.370</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">PT1176.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-12T21:16:26.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="54">-18.82892 -18.78181 -18.73940 -14.03840 -10.05404 -10.01017 -9.96318 -9.93620 -9.93048 -9.92154 -9.92050 -9.91843 -9.91743 -9.91585 -9.91176 -1.03345 -0.95433 -0.95290 -0.85724 -0.79545 -0.72984 -0.71123 -0.68397 -0.66817 -0.59234 -0.57874 -0.56760 -0.54318 -0.52015 -0.49771 -0.47273 -0.44013 -0.43695 -0.43091 -0.42312 -0.41815 -0.40406 -0.39324 -0.38317 -0.36847 -0.36319 -0.35477 -0.34826 -0.34236 -0.33137 -0.31516 -0.31009 -0.29106 -0.27486 -0.25781 -0.23933 -0.22510 -0.21865 -0.21172</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="118">-0.08443 -0.06638 -0.06401 -0.01569 -0.00099 0.02135 0.06606 0.08909 0.09562 0.09921 0.10778 0.11851 0.12671 0.13419 0.13658 0.14255 0.15198 0.16002 0.16437 0.17422 0.19526 0.20337 0.20734 0.21764 0.23350 0.24468 0.25164 0.25575 0.26439 0.27362 0.27756 0.28869 0.29955 0.30764 0.32261 0.32770 0.33332 0.34705 0.35153 0.35411 0.35975 0.36901 0.37471 0.37657 0.38713 0.39640 0.40850 0.41579 0.42440 0.44072 0.45549 0.46169 0.47407 0.48113 0.49245 0.49972 0.51845 0.54601 0.55759 0.56627 0.58266 0.59577 0.60491 0.61642 0.62895 0.63402 0.66820 0.68390 0.70511 0.72132 0.74483 0.76706 0.77776 0.79495 0.81077 0.82509 0.83683 0.86365 0.88464 0.91106 0.92158 0.93781 0.96099 0.97707 0.99116 1.00047 1.03263 1.08838 1.09598 1.12063 1.13137 1.15891 1.18358 1.19981 1.21743 1.23251 1.29775 1.38954 1.43304 1.46234 1.56505 1.64741 1.70631 22.27512 22.35966 22.47622 22.52403 22.56573 22.57070 22.59123 22.65927 22.68530 22.70255 22.77363 31.47379 41.42556 41.50672 41.56040</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="26">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="26">O O O N C C C C C C C C C C C H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="26">-0.276176 -0.418846 -0.227825 -0.379247 0.131214 0.276145 0.146028 -0.355480 -0.387551 -0.236135 -0.440074 -0.230878 -0.260391 0.211094 -0.575789 0.274379 0.244238 0.343639 0.265783 0.297344 0.236027 0.232134 0.297405 0.222197 0.224735 0.386029</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">O O O N C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.276176 -0.032817 -0.227825 -0.035608 0.131214 0.276145 0.146028 -0.081101 -0.143313 -0.000108 0.123053 0.001257 0.037014 0.211094 -0.128856</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">8.18658973e-01 1.43364935e+00 5.40038934e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.84409308e+02 -8.10498847e+00 1.59767688e+02 -3.19110434e+00 4.44471150e+00 7.14844249e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">0.0007 0.0010 0.0011 0.3001 7.4074 9.3940 27.3782 34.7694 53.0551</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="72">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="72">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="72">27.3456 34.7093 53.0069 63.2196 100.3471 114.9722 170.3672 210.0341 269.6226 271.9880 293.4305 314.8549 373.8069 424.7334 460.9006 481.9618 495.3830 543.9301 576.4944 578.0248 615.1445 646.0054 659.3504 664.5891 703.0873 762.7358 783.8156 788.7343 803.2186 825.7338 895.8864 943.1490 972.3347 989.9478 1000.0444 1021.0686 1033.3971 1048.4270 1065.5987 1077.6559 1092.5346 1168.2899 1176.3535 1211.7366 1240.8557 1263.5075 1284.6687 1302.6676 1314.4860 1334.1215 1370.5936 1426.6153 1431.9833 1434.3949 1470.4352 1493.2181 1564.6893 1589.1825 1609.8594 1634.4020 1664.9321 2992.4398 3052.6176 3095.5983 3110.9687 3130.6376 3144.1985 3156.8406 3170.4789 3203.6921 3512.4859 3539.1933</array>
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   </module>
</module>
