<?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-KIMIK2099</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000161366</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Sep-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)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,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="0.9790" y3="0.4568" z3="2.0389"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.5272"
                        y3="1.7320"
                        z3="-2.0936"/>
                  <atom elementType="O" id="a3" x3="4.2252" y3="0.9762" z3="0.8986"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.6412"
                        y3="0.5493"
                        z3="-1.4144"/>
                  <atom elementType="N" id="a5" x3="2.0393" y3="1.2870" z3="0.1473"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.0002"
                        y3="0.0853"
                        z3="-0.1865"/>
                  <atom elementType="C" id="a7" x3="1.0416" y3="0.6196" z3="0.8249"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.0567"
                        y3="-1.4428"
                        z3="-0.0695"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.3767"
                        y3="0.7503"
                        z3="-0.0907"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.8268"
                        y3="1.2521"
                        z3="-1.2118"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.5745"
                        y3="-2.0391"
                        z3="1.0826"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.3728"
                        y3="0.4367"
                        z3="-1.0183"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.4085"
                        y3="-2.2442"
                        z3="-1.1148"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.6413"
                        y3="1.6722"
                        z3="0.9249"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.1738"
                        y3="1.9167"
                        z3="0.7930"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.6265"
                        y3="-3.4289"
                        z3="1.1892"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.6266"
                        y3="1.0419"
                        z3="-0.9311"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.3563"
                        y3="-3.6340"
                        z3="-1.0084"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.8951"
                        y3="2.2772"
                        z3="1.0121"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.1612"
                        y3="-4.2264"
                        z3="0.1437"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.8877"
                        y3="1.9621"
                        z3="0.0840"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.2554"
                        y3="0.3921"
                        z3="-2.3409"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.9481"
                        y3="-1.4373"
                        z3="1.9065"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.1874"
                        y3="-0.2762"
                        z3="-1.8174"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.8182"
                        y3="-1.8263"
                        z3="-2.0291"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.9038"
                        y3="1.9622"
                        z3="1.6642"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.8921"
                        y3="2.2501"
                        z3="1.7959"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.5149"
                        y3="2.7626"
                        z3="0.1892"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.0308"
                        y3="-3.8902"
                        z3="2.0854"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.3993"
                        y3="0.7971"
                        z3="-1.6540"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.7182"
                        y3="-4.2555"
                        z3="-1.8222"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.0985"
                        y3="2.9958"
                        z3="1.8007"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.2021"
                        y3="-5.3086"
                        z3="0.2264"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.8636"
                        y3="2.4338"
                        z3="0.1515"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.9699"
                        y3="1.4265"
                        z3="1.3320"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a35" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
               </bondArray>
               <formula concise="C 16 H 14 N 2 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">268.1827999999999</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/C16H14N2O3/c19-11-18-14(20)16(17-15(18)21,12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,17,19H,11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,16,18,17,19,11,13,12,14,15,8,9,7,10,6,4,5,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,20.1,21.1/rA:35O1O1ONNCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;s1s5s6;s6;s6;s2s4s5;s8;s9;s8;s9;s3s5;s11;s12;s13;s14;s16s18;s17s19;s4;s11;s12;s13;s14;s15;s15;s16;s17;s18;s19;s20;s21;s3;/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-27686.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=000161366.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-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=-1,14=-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=-1,14=-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">000161366</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="37">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 2 3 3 4 4 4 5 5 5 6 6 6 8 8 9 9 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">7 10 15 35 6 10 22 7 10 15 7 8 9 11 13 12 14 16 23 17 24 18 25 19 26 27 28 20 29 21 30 20 31 21 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.2265 1.2241 1.4146 0.9722 1.4608 1.3931 1.0159 1.3784 1.3761 1.4493 1.5469 1.5336 1.5321 1.3968 1.3969 1.3968 1.3969 1.3949 1.0865 1.3949 1.0868 1.3948 1.0856 1.3949 1.0838 1.0938 1.0938 1.3948 1.086 1.3948 1.0861 1.395 1.086 1.395 1.0861 1.0861 1.086</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="61">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">15 6 6 10 7 7 10 4 4 4 7 7 8 1 1 5 6 6 11 6 6 12 2 2 4 8 8 16 9 9 17 8 8 18 9 9 19 3 3 3 5 5 27 11 11 20 12 12 21 13 13 20 14 14 21 16 16 18 17 17 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">35 10 22 22 10 15 15 7 8 9 8 9 9 5 6 6 11 13 13 12 14 14 4 5 5 16 23 23 17 24 24 18 25 25 19 26 26 5 27 28 27 28 28 20 29 29 21 30 30 20 31 31 21 32 32 18 33 33 19 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">107.1368 114.2961 123.4243 122.2716 111.1907 123.9137 124.8849 98.3062 113.3844 108.0019 108.6177 114.4705 113.2269 126.0014 124.5389 109.4576 120.1355 120.145 119.7194 120.1279 120.1423 119.7298 125.4492 127.8201 106.7303 120.1468 121.0952 118.7571 120.1363 120.9245 118.939 120.1379 122.3496 117.5125 120.1297 122.932 116.9343 109.0377 109.0039 108.8798 109.8366 109.5221 110.5322 119.9973 120.0113 119.9913 119.9992 120.0046 119.9962 119.9999 120.037 119.9631 120.0023 120.0459 119.9516 119.9986 120.0033 119.9981 120.0028 120.0006 119.9966</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="93">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="93">35 35 35 10 10 10 22 22 22 6 6 22 22 10 10 15 15 7 7 15 15 7 7 7 10 10 10 4 4 8 8 9 9 4 4 7 7 9 9 4 4 7 7 8 8 6 6 13 13 6 6 11 11 6 6 14 14 6 6 12 12 8 8 23 23 9 9 24 24 8 8 25 25 9 9 26 26 11 11 29 29 12 12 30 30 13 13 31 31 14 14 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="93">3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="93">15 15 15 6 6 6 6 6 6 10 10 10 10 7 7 7 7 10 10 10 10 15 15 15 15 15 15 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="93">5 27 28 7 8 9 7 8 9 2 5 2 5 1 6 1 6 2 4 2 4 3 27 28 3 27 28 1 5 1 5 1 5 11 13 11 13 11 13 12 14 12 14 12 14 16 23 16 23 18 25 18 25 17 24 17 24 19 26 19 26 20 29 20 29 21 30 21 30 20 31 20 31 21 32 21 32 18 33 18 33 19 34 19 34 16 33 16 33 17 34 17 34</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="93">179.8682 -60.2305 60.4216 -0.9811 -115.4777 118.2021 -179.9743 65.5292 -60.791 -179.9118 0.2958 -0.9057 179.3019 178.1702 -1.3237 -0.6911 179.815 -179.1157 0.6702 -0.2677 179.5182 89.8077 -29.5778 -151.1452 -88.898 151.7166 30.1491 -178.1625 1.3405 -59.9698 119.5331 67.6584 -112.8387 176.5021 -3.5261 68.3371 -111.6911 -59.9953 119.9765 66.4162 -113.6122 174.7637 -5.2647 -59.9962 119.9755 179.9928 0.3557 0.021 -179.6161 -179.9803 -0.0308 -0.0084 179.9411 179.9888 -0.1533 0.017 179.8749 -179.9817 0.7752 -0.01 -179.253 -0.0211 -179.9155 179.6244 -0.27 -0.0103 179.9491 -179.871 0.0884 -0.004 179.9844 -179.9559 0.0325 -0.0038 -179.8356 179.2835 -0.5482 0.0086 -179.9696 179.9031 -0.0752 -0.0036 179.9577 -179.9629 -0.0017 0.0039 179.9822 -179.9845 -0.0062 0.0106 -179.9506 179.8426 -0.1187</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="93">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">201</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">210</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 11935 NPrTT= 61908 LenC2= 10781 LenP2D= 35241.</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= 238 RedAO= T EigKep= 7.55D-04 NBF= 238</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238</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 40 out of a maximum of 201</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="99">0.00086 0.00259 0.00409 0.00589 0.00737 0.00948 0.01405 0.01519 0.01702 0.01972 0.02065 0.02124 0.02138 0.02145 0.02152 0.02152 0.02155 0.02157 0.02160 0.02163 0.02168 0.02183 0.02191 0.02268 0.02366 0.02533 0.02843 0.04580 0.05716 0.06849 0.07174 0.07786 0.10065 0.11891 0.13260 0.14383 0.15143 0.15210 0.15893 0.15988 0.15998 0.16000 0.16004 0.16011 0.16089 0.16139 0.16161 0.17678 0.19673 0.19877 0.21975 0.22002 0.22038 0.22058 0.23014 0.23956 0.24109 0.24510 0.24824 0.25883 0.26469 0.27644 0.28934 0.29969 0.31336 0.32364 0.34339 0.34490 0.35162 0.35255 0.35267 0.35271 0.35274 0.35275 0.35278 0.35297 0.35487 0.35836 0.37564 0.40960 0.42232 0.42289 0.42431 0.42702 0.43869 0.45043 0.45348 0.46204 0.46324 0.46432 0.46505 0.46717 0.46811 0.47692 0.48930 0.51296 0.56427 0.90182 0.91389</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.19508683D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00100925 0.00000070</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000055 0.00000016</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="191">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="191">2.37763 2.36591 2.73423 1.87752 2.80443 2.61819 1.92495 2.62876 2.72360 2.78658 2.95839 2.92016 2.91717 2.68006 2.67313 2.68108 2.67553 2.66518 2.06926 2.66663 2.07200 2.67207 2.06920 2.66999 2.06946 2.09307 2.07832 2.67435 2.07027 2.67270 2.07023 2.66940 2.07036 2.67008 2.07017 2.07046 2.07023 1.89324 2.00029 2.14745 2.12220 1.96528 2.13915 2.17592 1.74985 1.96505 1.92165 1.87871 1.96732 1.96995 2.18359 2.22689 1.87220 2.07810 2.11925 2.08447 2.07386 2.12816 2.07866 2.25565 2.19041 1.83705 2.09820 2.08833 2.09661 2.10349 2.08910 2.09045 2.09877 2.09030 2.09409 2.10076 2.09977 2.08249 1.95559 1.94510 1.87135 1.88675 1.86846 1.93561 2.09922 2.08889 2.09506 2.09666 2.09077 2.09574 2.09823 2.08853 2.09641 2.09972 2.08911 2.09435 2.08733 2.09781 2.09803 2.08702 2.09811 2.09803 -1.20473 0.91204 3.03327 0.00314 -1.98889 2.07937 -2.96654 1.32462 -0.89030 -3.12273 0.00533 -0.15031 2.97775 3.12468 0.01520 0.06041 -3.04907 3.11564 -0.01307 -0.10519 3.04928 1.03662 -1.11343 3.08354 -2.01815 2.11498 0.02876 -3.11918 -0.01073 -1.06228 2.04616 1.12146 -2.05328 -3.02898 0.16896 1.34210 -1.74315 -0.84007 2.35787 1.42345 -1.64138 -2.92191 0.29645 -0.78873 2.42962 -3.10032 0.03136 -0.01394 3.11774 3.10413 -0.02933 0.01908 -3.11437 -3.05557 0.10470 0.01148 -3.11144 3.05954 -0.10161 -0.00509 3.11694 0.00039 3.13844 -3.13124 0.00680 -0.00800 3.14012 3.11490 -0.02017 -0.01072 3.13760 3.12271 -0.01215 -0.00477 3.13368 -3.12700 0.01145 0.00807 -3.13967 -3.12996 0.00549 -0.00195 -3.13656 3.13310 -0.00151 -0.00293 -3.13837 3.13190 -0.00354 0.00832 -3.14026 -3.13012 0.00448</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="191">-0.00009 -0.00001 0.00016 0.00001 0.00006 0.00000 0.00000 0.00003 -0.00003 -0.00008 0.00003 -0.00004 -0.00002 -0.00002 0.00001 -0.00003 0.00004 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00002 0.00002 -0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00003 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00006 -0.00002 -0.00004 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00003 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="191">-0.00006 0.00000 -0.00004 -0.00001 0.00001 0.00001 -0.00001 0.00003 -0.00004 -0.00008 0.00007 0.00013 -0.00014 -0.00001 0.00001 0.00000 0.00002 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00004 -0.00005 0.00004 0.00002 0.00000 -0.00003 -0.00004 -0.00004 0.00002 -0.00023 0.00019 0.00009 -0.00005 0.00005 0.00000 -0.00007 0.00006 -0.00001 -0.00002 0.00004 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00005 -0.00005 0.00000 -0.00002 0.00002 0.00000 -0.00004 0.00004 0.00001 -0.00003 0.00002 0.00003 0.00005 -0.00010 -0.00009 0.00000 0.00012 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00061 -0.00067 -0.00056 0.00019 0.00049 0.00039 -0.00003 0.00027 0.00017 -0.00018 -0.00016 0.00003 0.00005 -0.00007 0.00006 0.00008 0.00022 0.00007 0.00005 -0.00009 -0.00010 0.00103 0.00101 0.00092 0.00120 0.00118 0.00109 0.00000 -0.00014 -0.00015 -0.00029 -0.00008 -0.00022 0.00012 0.00035 0.00032 0.00054 0.00018 0.00041 -0.00054 -0.00065 -0.00048 -0.00059 -0.00057 -0.00068 0.00013 0.00013 -0.00009 -0.00009 -0.00013 -0.00030 0.00010 -0.00007 -0.00003 -0.00022 0.00008 -0.00010 0.00009 -0.00003 -0.00003 -0.00014 0.00002 0.00006 0.00001 0.00006 -0.00008 -0.00007 0.00011 0.00011 -0.00003 -0.00006 0.00014 0.00011 -0.00002 -0.00001 0.00009 0.00011 0.00005 -0.00004 0.00001 -0.00008 0.00003 -0.00001 0.00002 -0.00002 -0.00004 0.00004 -0.00001 0.00007 0.00002 0.00006 0.00001 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="191">-0.00008 -0.00001 0.00036 0.00000 0.00014 -0.00004 0.00002 0.00008 0.00001 -0.00027 0.00008 -0.00021 -0.00011 -0.00002 -0.00001 -0.00004 0.00005 0.00002 0.00001 0.00001 0.00001 -0.00004 0.00001 -0.00004 0.00001 -0.00003 -0.00001 -0.00003 0.00000 -0.00004 0.00000 0.00004 0.00000 0.00004 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00010 0.00008 0.00007 -0.00011 0.00000 0.00003 -0.00007 0.00000 -0.00006 0.00009 0.00002 0.00003 0.00005 -0.00008 -0.00011 0.00007 0.00004 0.00005 -0.00004 -0.00003 -0.00002 0.00002 0.00000 -0.00001 0.00008 -0.00007 0.00002 -0.00001 -0.00001 -0.00003 0.00001 0.00002 0.00002 0.00006 -0.00007 0.00010 -0.00021 -0.00019 0.00016 0.00012 0.00004 -0.00002 -0.00004 0.00006 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00003 -0.00004 -0.00001 -0.00001 0.00002 0.00017 0.00029 0.00008 -0.00015 -0.00007 -0.00004 0.00005 0.00013 0.00016 0.00002 0.00002 -0.00020 -0.00019 -0.00040 -0.00024 0.00020 0.00036 0.00015 0.00014 -0.00048 -0.00048 0.00038 0.00048 0.00029 0.00106 0.00115 0.00096 0.00039 0.00023 0.00030 0.00014 0.00034 0.00017 -0.00090 -0.00085 -0.00086 -0.00081 -0.00094 -0.00089 0.00061 0.00083 0.00069 0.00091 0.00069 0.00091 0.00007 -0.00016 0.00002 -0.00021 -0.00007 0.00003 -0.00001 0.00009 0.00009 0.00010 -0.00013 -0.00011 -0.00022 -0.00015 0.00000 0.00007 0.00000 -0.00006 0.00023 0.00017 0.00016 0.00010 0.00015 0.00008 -0.00002 0.00001 -0.00013 -0.00009 0.00009 0.00002 0.00002 -0.00005 -0.00004 -0.00003 0.00003 0.00004 -0.00006 -0.00005 0.00000 0.00001 0.00005 0.00004 0.00001 0.00000 -0.00006 -0.00008 0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="191">-0.00014 -0.00001 0.00032 -0.00002 0.00015 -0.00003 0.00000 0.00011 -0.00002 -0.00035 0.00015 -0.00008 -0.00024 -0.00003 0.00000 -0.00004 0.00008 0.00005 0.00001 0.00000 0.00002 -0.00005 0.00001 -0.00005 0.00000 -0.00003 -0.00003 -0.00005 0.00000 -0.00004 0.00001 0.00005 0.00000 0.00004 -0.00001 0.00000 0.00000 -0.00003 0.00003 -0.00015 0.00013 0.00009 -0.00011 -0.00003 -0.00002 -0.00011 0.00002 -0.00029 0.00027 0.00011 -0.00001 0.00009 -0.00009 -0.00017 0.00013 0.00003 0.00003 0.00000 -0.00004 0.00000 0.00001 -0.00001 0.00000 0.00012 -0.00012 0.00002 -0.00003 0.00001 -0.00004 -0.00003 0.00007 0.00003 0.00002 -0.00005 0.00014 -0.00017 -0.00029 0.00006 0.00012 0.00015 -0.00002 -0.00005 0.00007 0.00002 -0.00003 0.00002 0.00003 0.00001 -0.00003 -0.00002 0.00002 0.00000 0.00000 0.00005 -0.00005 0.00000 -0.00001 0.00002 -0.00044 -0.00038 -0.00048 0.00004 0.00042 0.00035 0.00001 0.00040 0.00033 -0.00016 -0.00014 -0.00017 -0.00015 -0.00047 -0.00018 0.00029 0.00058 0.00022 0.00020 -0.00056 -0.00058 0.00141 0.00149 0.00121 0.00225 0.00233 0.00205 0.00039 0.00008 0.00015 -0.00016 0.00026 -0.00005 -0.00078 -0.00050 -0.00055 -0.00027 -0.00076 -0.00048 0.00007 0.00017 0.00021 0.00032 0.00012 0.00023 0.00020 -0.00003 -0.00007 -0.00030 -0.00020 -0.00026 0.00009 0.00002 0.00006 -0.00012 -0.00005 -0.00022 -0.00013 -0.00018 -0.00003 -0.00007 0.00002 0.00000 0.00025 0.00023 0.00008 0.00002 0.00025 0.00019 -0.00005 -0.00005 0.00001 0.00002 0.00007 0.00001 0.00011 0.00005 0.00001 -0.00007 0.00003 -0.00005 -0.00004 -0.00006 0.00002 -0.00001 0.00000 0.00008 0.00000 0.00007 -0.00004 -0.00001 0.00002 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="191">2.37749 2.36590 2.73455 1.87750 2.80458 2.61816 1.92495 2.62888 2.72358 2.78623 2.95854 2.92008 2.91693 2.68003 2.67313 2.68104 2.67561 2.66523 2.06926 2.66663 2.07202 2.67202 2.06921 2.66994 2.06945 2.09304 2.07829 2.67430 2.07027 2.67266 2.07024 2.66945 2.07036 2.67012 2.07017 2.07046 2.07023 1.89321 2.00032 2.14730 2.12233 1.96537 2.13904 2.17589 1.74983 1.96493 1.92168 1.87842 1.96759 1.97005 2.18358 2.22698 1.87211 2.07793 2.11938 2.08450 2.07390 2.12816 2.07862 2.25564 2.19042 1.83704 2.09820 2.08845 2.09649 2.10350 2.08907 2.09047 2.09874 2.09027 2.09415 2.10079 2.09979 2.08244 1.95573 1.94493 1.87106 1.88681 1.86858 1.93576 2.09920 2.08885 2.09513 2.09667 2.09074 2.09576 2.09825 2.08854 2.09637 2.09971 2.08913 2.09435 2.08733 2.09786 2.09798 2.08702 2.09810 2.09805 -1.20518 0.91166 3.03278 0.00317 -1.98847 2.07972 -2.96652 1.32502 -0.88998 -3.12289 0.00519 -0.15047 2.97761 3.12421 0.01502 0.06070 -3.04849 3.11586 -0.01288 -0.10575 3.04870 1.03803 -1.11194 3.08474 -2.01590 2.11731 0.03081 -3.11878 -0.01065 -1.06213 2.04601 1.12172 -2.05333 -3.02976 0.16846 1.34155 -1.74341 -0.84082 2.35739 1.42352 -1.64121 -2.92169 0.29677 -0.78861 2.42985 -3.10013 0.03133 -0.01401 3.11745 3.10393 -0.02959 0.01917 -3.11435 -3.05551 0.10458 0.01143 -3.11166 3.05940 -0.10179 -0.00512 3.11687 0.00042 3.13844 -3.13100 0.00703 -0.00792 3.14014 3.11515 -0.01998 -0.01077 3.13756 3.12272 -0.01213 -0.00470 3.13369 -3.12689 0.01150 0.00809 -3.13973 -3.12992 0.00544 -0.00199 -3.13662 3.13312 -0.00151 -0.00292 -3.13829 3.13190 -0.00347 0.00828 -3.14028 -3.13010 0.00453</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">0.000156 0.000019 0.005696 0.001009</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.640302e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="37">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 2 3 3 4 4 4 5 5 5 6 6 6 8 8 9 9 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">7 10 15 35 6 10 22 7 10 15 7 8 9 11 13 12 14 16 23 17 24 18 25 19 26 27 28 20 29 21 30 20 31 21 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.2582 1.252 1.4469 0.9935 1.484 1.3855 1.0186 1.3911 1.4413 1.4746 1.5655 1.5453 1.5437 1.4182 1.4146 1.4188 1.4158 1.4104 1.095 1.4111 1.0965 1.414 1.095 1.4129 1.0951 1.1076 1.0998 1.4152 1.0955 1.4143 1.0955 1.4126 1.0956 1.4129 1.0955 1.0956 1.0955</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="61">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">15 6 6 10 7 7 10 4 4 4 7 7 8 1 1 5 6 6 11 6 6 12 2 2 4 8 8 16 9 9 17 8 8 18 9 9 19 3 3 3 5 5 27 11 11 20 12 12 21 13 13 20 14 14 21 16 16 18 17 17 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">35 10 22 22 10 15 15 7 8 9 8 9 9 5 6 6 11 13 13 12 14 14 4 5 5 16 23 23 17 24 24 18 25 25 19 26 26 5 27 28 27 28 28 20 29 29 21 30 30 20 31 31 21 32 32 18 33 33 19 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">108.4748 114.6081 123.04 121.593 112.6024 122.5643 124.6713 100.2589 112.5888 110.1026 107.6423 112.7189 112.8696 125.1106 127.5913 107.269 119.0666 121.4242 119.4313 118.8236 121.9345 119.0982 129.2391 125.5011 105.255 120.2179 119.6525 120.1272 120.5208 119.6964 119.7741 120.2509 119.7652 119.9823 120.3648 120.3079 119.318 112.047 111.4459 107.2202 108.1027 107.0548 110.9021 120.2765 119.6848 120.0383 120.1295 119.7923 120.0771 120.2196 119.664 120.1152 120.3053 119.6969 119.9975 119.5951 120.1957 120.2082 119.5775 120.213 120.2083</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="92">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="92">35 35 35 10 10 10 22 22 22 6 6 22 22 10 10 15 15 7 7 15 15 7 7 7 10 10 10 4 4 8 8 9 9 4 4 7 7 9 9 4 4 7 7 8 8 6 6 13 13 6 6 11 11 6 6 14 14 6 6 12 12 8 8 23 23 9 9 24 24 8 8 25 25 9 9 26 26 11 11 29 29 12 12 30 30 13 13 31 31 14 14 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">15 15 15 6 6 6 6 6 6 10 10 10 10 7 7 7 7 10 10 10 10 15 15 15 15 15 15 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="92">5 27 28 7 8 9 7 8 9 2 5 2 5 1 6 1 6 2 4 2 4 3 27 28 3 27 28 1 5 1 5 1 5 11 13 11 13 11 13 12 14 12 14 12 14 16 23 16 23 18 25 18 25 17 24 17 24 19 26 19 26 20 29 20 29 21 30 21 30 20 31 20 31 21 32 21 32 18 33 18 33 19 34 19 34 16 33 16 33 17 34 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="92">-69.0262 52.2563 173.7934 0.1797 -113.9551 119.1391 -169.97 75.8952 -51.0106 -178.9193 0.3052 -8.6119 170.6126 179.0312 0.8708 3.4614 -174.699 178.5132 -0.749 -6.0268 174.7109 59.3942 -63.7946 176.6738 -115.6315 121.1796 1.648 -178.7157 -0.6149 -60.8642 117.2365 64.2549 -117.6443 -173.5476 9.6808 76.8966 -99.8749 -48.1324 135.0961 81.5578 -94.0441 -167.4128 16.9852 -45.1908 139.2072 -177.6355 1.7967 -0.7986 178.6336 177.8533 -1.6803 1.0933 -178.4403 -175.0712 5.9989 0.6575 -178.2724 175.2985 -5.822 -0.2918 178.5877 0.0225 179.8192 -179.407 0.3897 -0.4586 179.9154 178.4705 -1.1556 -0.6143 179.7713 178.9183 -0.6961 -0.2736 179.5464 -179.1641 0.6559 0.4626 -179.8897 -179.3333 0.3145 -0.1118 -179.7115 179.5131 -0.0865 -0.1677 -179.8154 179.4449 -0.2028 0.4765 -179.9238 -179.3429</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="92">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.9790" y3="0.4568" z3="2.0389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.5272"
                                 y3="1.7320"
                                 z3="-2.0936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="4.2252" y3="0.9762" z3="0.8986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.6412"
                                 y3="0.5493"
                                 z3="-1.4144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="2.0393" y3="1.2870" z3="0.1473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.0002"
                                 y3="0.0853"
                                 z3="-0.1865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="1.0416" y3="0.6196" z3="0.8249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.0567"
                                 y3="-1.4428"
                                 z3="-0.0695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.3767"
                                 y3="0.7503"
                                 z3="-0.0907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.8268"
                                 y3="1.2521"
                                 z3="-1.2118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.5745"
                                 y3="-2.0391"
                                 z3="1.0826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.3728"
                                 y3="0.4367"
                                 z3="-1.0183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.4085"
                                 y3="-2.2442"
                                 z3="-1.1148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.6413"
                                 y3="1.6722"
                                 z3="0.9249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.1738"
                                 y3="1.9167"
                                 z3="0.7930">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.6265"
                                 y3="-3.4289"
                                 z3="1.1892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.6266"
                                 y3="1.0419"
                                 z3="-0.9311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.3563"
                                 y3="-3.6340"
                                 z3="-1.0084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.8951"
                                 y3="2.2772"
                                 z3="1.0121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.1612"
                                 y3="-4.2264"
                                 z3="0.1437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.8877"
                                 y3="1.9621"
                                 z3="0.0840">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.2554"
                                 y3="0.3921"
                                 z3="-2.3409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.9481"
                                 y3="-1.4373"
                                 z3="1.9065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.1874"
                                 y3="-0.2762"
                                 z3="-1.8174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.8182"
                                 y3="-1.8263"
                                 z3="-2.0291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.9038"
                                 y3="1.9622"
                                 z3="1.6642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.8921"
                                 y3="2.2501"
                                 z3="1.7959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.5149"
                                 y3="2.7626"
                                 z3="0.1892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.0308"
                                 y3="-3.8902"
                                 z3="2.0854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.3993"
                                 y3="0.7971"
                                 z3="-1.6540">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.7182"
                                 y3="-4.2555"
                                 z3="-1.8222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.0985"
                                 y3="2.9958"
                                 z3="1.8007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.2021"
                                 y3="-5.3086"
                                 z3="0.2264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.8636"
                                 y3="2.4338"
                                 z3="0.1515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.9699"
                                 y3="1.4265"
                                 z3="1.3320">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a35" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 14 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">268.1827999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H14N2O3/c19-11-18-14(20)16(17-15(18)21,12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,17,19H,11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,16,18,17,19,11,13,12,14,15,8,9,7,10,6,4,5,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,20.1,21.1/rA:35O1O1ONNCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;s1s5s6;s6;s6;s2s4s5;s8;s9;s8;s9;s3s5;s11;s12;s13;s14;s16s18;s17s19;s4;s11;s12;s13;s14;s15;s15;s16;s17;s18;s19;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 4.593541 0.000000 3.479637 3.522456 0.000000 3.471015 2.327464 4.286872 0.000000 2.321986 2.336173 2.332211 2.222114 0.000000 2.459363 3.568526 4.452165 1.460793 2.390279 0.000000 1.226466 3.458624 3.204357 2.275901 1.378394 1.546907 0.000000 3.021011 4.566495 5.012329 2.502855 3.448482 1.533628 2.501941 0.000000 3.189147 4.496196 5.693068 2.421674 3.466085 1.532076 2.589127 2.559792 0.000000 3.452292 1.224106 3.206592 1.393062 1.376055 2.397734 2.272607 3.480648 3.430901 0.000000 3.091503 5.824945 5.671244 3.796413 4.332399 2.540467 3.121998 1.396791 3.130641 4.675736 0.000000 4.536677 5.181127 6.891964 3.042001 4.642010 2.538996 3.884452 3.130026 1.396783 4.282401 3.711772 0.000000 4.191264 4.610543 5.384418 2.819140 4.089227 2.540673 3.516334 1.396891 3.633559 3.774268 2.415972 3.864216 0.000000 3.095830 5.146971 5.907701 3.455870 3.781515 2.539288 2.883734 3.633595 1.396909 4.095081 3.864800 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                  </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>
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                           </atom>
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                           </atom>
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                           </atom>
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                           <atom elementType="C"
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                           </atom>
                           <atom elementType="C"
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                                 z3="-0.004025">
                              <property dictRef="g:atomicType">
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                           </atom>
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                                 x3="1.782264"
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                                 z3="-1.345116">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                                 x3="-0.65954"
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                           </atom>
                           <atom elementType="C"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.564563"
                                 y3="1.935127"
                                 z3="0.787514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.289928"
                                 y3="1.840014"
                                 z3="0.696443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.644493"
                                 y3="-3.441901"
                                 z3="0.999977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.777306"
                                 y3="0.821272"
                                 z3="-0.56836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.681023"
                                 y3="-3.580502"
                                 z3="-1.048576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.839493"
                                 y3="2.533453"
                                 z3="0.900819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.021797"
                                 y3="-4.220808"
                                 z3="0.024187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.948556"
                                 y3="1.982758"
                                 z3="0.22028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.090127"
                                 y3="0.666342"
                                 z3="-2.388635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.167539"
                                 y3="-1.434549"
                                 z3="1.659796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.384537"
                                 y3="-0.695523"
                                 z3="-1.268117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.19965"
                                 y3="-1.677027"
                                 z3="-1.972489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.718999"
                                 y3="2.367337"
                                 z3="1.33293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.003005"
                                 y3="2.619686"
                                 z3="1.428957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.908201"
                                 y3="2.265439"
                                 z3="-0.107493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.148799"
                                 y3="-3.930427"
                                 z3="1.840944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.633209"
                                 y3="0.382808"
                                 z3="-1.093089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.207193"
                                 y3="-4.174762"
                                 z3="-1.803768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.966527"
                                 y3="3.42668"
                                 z3="1.522193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.031117"
                                 y3="-5.313526"
                                 z3="0.103588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.936136"
                                 y3="2.448702"
                                 z3="0.308257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.563284"
                                 y3="0.457618"
                                 z3="2.11276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a35" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 14 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">268.1827999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H14N2O3/c19-11-18-14(20)16(17-15(18)21,12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,17,19H,11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,16,18,17,19,11,13,12,14,15,8,9,7,10,6,4,5,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,20.1,21.1/rA:35O1O1ONNCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;s1s5s6;s6;s6;s2s4s5;s8;s9;s8;s9;s3s5;s11;s12;s13;s14;s16s18;s17s19;s4;s11;s12;s13;s14;s15;s15;s16;s17;s18;s19;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 4.700002 0.000000 3.074872 4.027487 0.000000 3.575426 2.383595 4.475132 0.000000 2.351905 2.395927 2.422743 2.246695 0.000000 2.537123 3.631985 4.391068 1.484043 2.383044 0.000000 1.258187 3.551215 3.037318 2.341098 1.391080 1.565511 0.000000 3.095247 4.619231 4.854622 2.520323 3.422059 1.545281 2.510991 0.000000 3.220035 4.607082 5.607370 2.481971 3.489448 1.543700 2.588538 2.573917 0.000000 3.562319 1.251984 3.553990 1.385489 1.441267 2.415437 2.356580 3.482567 3.490370 0.000000 3.259329 5.938525 5.517587 3.828034 4.401330 2.555130 3.203305 1.418226 3.039582 4.747123 0.000000 4.507785 5.498489 6.888104 3.236362 4.755183 2.551024 3.893066 3.012776 1.418768 4.487820 3.311626 0.000000 4.156210 4.603747 5.131731 2.865724 3.952849 2.582286 3.450059 1.414561 3.771261 3.707364 2.446206 4.004084 0.000000 3.276699 5.043748 5.767640 3.387788 3.743762 2.588389 2.933269 3.798906 1.415832 4.009745 4.073777 2.443607 5.060423 0.000000 2.917055 3.015653 1.446893 3.671507 1.474595 3.807765 2.513507 4.699359 4.846866 2.582575 5.536886 6.172422 5.132106 4.856277 0.000000 4.402004 6.995044 6.336057 4.971115 5.559007 3.858269 4.448627 2.452309 4.397634 5.870624 1.410352 4.435516 2.823212 5.459313 6.593210 0.000000 5.528926 6.573414 8.064118 4.468823 5.892288 3.856827 5.041217 4.388213 2.457166 5.639534 4.475629 1.411122 5.393146 2.824056 7.251438 5.518047 0.000000 5.106322 5.909642 6.010133 4.278196 5.216909 3.879407 4.634245 2.452694 4.932933 5.072188 2.823934 4.972983 1.413997 6.231858 6.263663 2.443926 6.283544 0.000000 4.579147 6.202511 7.131855 4.582344 5.113028 3.881787 4.342979 4.959793 2.454241 5.270447 5.062191 2.820096 6.217687 1.412897 6.171906 6.366530 2.443265 7.319469 0.000000 5.213678 6.989117 6.564148 5.157250 5.908722 4.382049 5.047097 2.837643 5.190374 6.011641 2.450407 5.156537 2.450596 6.402713 6.918538 1.415204 6.340888 1.412584 7.387523 0.000000 5.563027 6.883766 8.174131 5.028266 6.044964 4.382327 5.226859 5.203866 2.841595 5.973135 5.236605 2.448509 6.362025 2.451009 7.255533 6.399350 1.414330 7.347984 1.412948 7.367929 0.000000 4.537579 2.716501 5.435669 1.018640 3.217043 2.210983 3.326737 3.017220 2.806759 2.106165 4.320193 3.142106 3.149746 3.799439 4.597166 5.375873 4.277200 4.492282 4.784274 5.450744 4.985013 0.000000 2.976322 6.296417 5.692722 4.186204 4.534032 2.740149 3.186782 2.178765 2.774447 5.054745 1.095003 3.158921 3.437555 3.503316 5.614253 2.176786 4.106616 3.918875 4.372244 3.442815 4.635111 4.731307 0.000000 4.931721 5.614632 7.103598 3.282883 5.061082 2.738176 4.245581 2.704045 2.180925 4.647662 3.076278 1.096454 3.396136 3.437774 6.518281 3.964164 2.174887 4.215325 3.916319 4.459611 3.440156 3.038782 3.255752 0.000000 4.546528 3.832844 5.010763 2.472693 3.731061 2.788422 3.616957 2.176659 4.071059 3.157143 3.438852 4.359633 1.094972 5.320352 4.884878 3.918061 5.743097 2.178488 6.503746 3.441639 6.686276 2.625947 4.342336 3.782312 0.000000 2.712251 4.802020 5.035908 3.552456 3.224662 2.811057 2.538521 4.114802 2.183745 3.799912 4.424457 3.441131 5.355865 1.095109 4.093248 5.819248 3.918987 6.558081 2.170439 6.757606 3.437431 4.171104 3.842183 4.349778 5.564520 0.000000 2.941050 3.740442 2.119475 4.265891 2.101477 4.224159 2.825737 5.267482 4.972188 3.281455 5.946841 6.366906 5.917793 4.662912 1.107606 7.087390 7.293571 7.069095 5.866953 7.592979 7.084545 5.184054 5.820958 6.876803 5.769199 3.731784 0.000000 3.969360 2.558510 2.060400 3.935335 2.082132 4.438272 3.379765 5.357644 5.501277 2.620662 6.353900 6.756336 5.588313 5.555294 1.099800 7.384256 7.833583 6.743541 6.827876 7.562597 7.868671 4.726352 6.525057 7.050737 5.133955 4.847286 1.818117 0.000000 4.940672 7.995997 7.048975 5.948541 6.407279 4.726638 5.204137 3.442627 5.059631 6.837387 2.172477 5.039035 3.918713 5.973885 7.369543 1.095540 5.940744 3.438027 6.747149 2.180647 6.740248 6.368246 2.502513 4.653807 5.013512 6.332822 7.766028 8.231550 0.000000 6.520842 7.374581 9.033394 5.247660 6.857137 4.723606 6.016583 5.037283 3.447077 6.494633 5.059890 2.174310 5.888172 3.919560 8.252392 5.909246 1.095519 6.629546 3.437785 6.641586 2.180259 4.905990 4.784562 2.499992 6.248081 5.014475 8.347222 8.801783 6.273250 0.000000 6.026234 6.245476 6.521625 4.895879 5.872436 4.755937 5.483806 3.442207 5.870582 5.585219 3.919501 5.862046 2.175568 7.192226 6.838594 3.439013 7.164623 1.095588 8.287980 2.179153 8.282124 5.002619 5.014419 5.029170 2.503439 7.506540 7.735630 7.186722 4.346761 7.442232 0.000000 5.044275 6.780962 7.511054 5.420232 5.637313 4.760350 4.954775 5.905742 3.443658 5.919136 5.961953 3.915546 7.190431 2.174853 6.507119 7.269247 3.437430 8.307471 1.095489 8.346147 2.178134 5.679540 5.185252 5.011696 7.457724 2.491869 6.024553 7.160045 7.585035 4.345421 9.287835 0.000000 6.188398 7.986577 7.412991 6.222842 6.941870 5.477609 6.098326 3.933280 6.252104 7.051620 3.443124 6.136083 3.444083 7.453651 7.883176 2.182417 7.251989 2.180191 8.393513 1.095639 8.311869 6.478694 4.347990 5.389147 4.347378 7.814705 8.574647 8.515694 2.514671 7.458967 2.513552 9.348235 0.000000 6.571672 7.860617 9.206545 6.080522 7.088445 5.477551 6.291191 6.267408 3.937111 7.003705 6.224438 3.441878 7.410379 3.443973 8.257682 7.320920 2.181713 8.351334 2.180419 8.315296 1.095517 5.976065 5.577510 4.345315 7.737656 4.340601 8.019673 8.856000 7.575377 2.514648 9.277469 2.511860 9.217791 0.000000 2.476014 4.689106 0.993539 4.684627 2.682238 4.274763 2.825519 4.630159 5.392544 3.993306 5.051941 6.683091 5.089393 5.498557 1.997923 5.843793 7.823356 5.882847 6.839111 6.228317 7.895269 5.689370 5.115287 6.938057 5.180031 4.753221 2.335816 2.883870 6.444575 8.801452 6.507633 7.197397 7.058263 8.914078 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3489460 0.3005078 0.2079460</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= 232 232 232 232 232 MxSgAt= 35 MxSgA2= 35.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 11935 NPrTT= 61908 LenC2= 10756 LenP2D= 35199.</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= 238 RedAO= T EigKep= 7.78D-04 NBF= 238</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238</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= 233 233 234 234 234 MxSgAt= 35 MxSgA2= 35.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-951.641326299507</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.414006137981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.227320161526</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.942134992771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.528128854790</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.029250187716</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.087115194945</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.060453775838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.031203588122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.067338045527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006884269688</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.067797213887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000459168360</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.067835750606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038536719</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.067842862678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007112072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.067903653285</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000060790607</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.067903769109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000115824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.067904253589</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000484480</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.067904417646</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000164057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.067904466457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000048811</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.067904469423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002966</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.067904469533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.067904469564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.067904469581</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-952.067904470</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">9.487722388757e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.517571856178e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.968659523593e+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=411477185.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      191884 IEndB=      191884 NGot=  2818572288 MDV=  2413920944</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2413920944 LenY=  2413863859</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=  28441 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">-8.21466842e-01 2.33002805e-01 2.37788468e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="35">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="35">8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000457785 -0.001798437 0.040678495</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029680310 0.022197770 -0.029153887</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011733613 -0.028757647 -0.004191074</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004385070 -0.003192237 -0.006909124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012776919 0.011338837 0.029126453</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004987900 0.003000186 -0.012451616</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014357636 -0.006782443 -0.001416335</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000608743 0.014412341 -0.005916541</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014466791 -0.005627653 0.015229699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028421884 -0.017630295 -0.025845061</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006972273 0.003239710 0.011009737</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000383531 -0.006300193 -0.008279519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003574150 -0.001335036 -0.009808653</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000337607 0.008108973 0.007422205</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011107620 0.008560582 -0.004782505</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003255156 -0.002630374 0.007459891</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005226149 -0.002655376 -0.007926852</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001920671 -0.007432888 -0.005348719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004387445 0.006448048 0.004176126</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000195946 -0.013863101 -0.000093986</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012146565 0.006536626 0.002650796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001616829 0.003569987 -0.001687497</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000590191 0.005637440 0.002871505</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002087373 -0.006157589 -0.003707164</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003157265 0.006227322 -0.002871411</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007392319 -0.003111678 0.003479278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011668721 0.004262532 0.006041189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005613442 0.009210051 -0.008413318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002341629 -0.002330502 0.005489229</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004375649 -0.001603773 -0.004452367</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002252121 -0.003464303 -0.005014984</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001034911 0.004230640 0.004719748</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000156567 -0.006783487 0.000482629</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006211640 0.002703350 0.000399411</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016619598 0.001772617 0.007034222</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.040678495</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010558629</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-952.093965124948</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.094085010556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000119885608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.094084954301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000056255</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.094187477069</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000102522768</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.094187740553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000263484</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.094187878734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000138181</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.094187955787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000077052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.094187994578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000038792</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.094187994895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000317</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.094187995165</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000270</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.094187995169</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</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">-952.094187995</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.475060451775e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.486136410907e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.953422388413e+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=411477185.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      191884 IEndB=      191884 NGot=  2818572288 MDV=  2413920944</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2413920944 LenY=  2413863859</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=  28441 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="238">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238</array>
                     <array dataType="xsd:string" dictRef="x:label" size="238">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="238">-18.775102 -18.773507 -18.760770 -14.065418 -14.049113 -10.051647 -10.034457 -9.996909 -9.994647 -9.939057 -9.932871 -9.922669 -9.922549 -9.922403 -9.922167 -9.921799 -9.917002 -9.916533 -9.916187 -9.915533 -9.914328 -1.005214 -0.976491 -0.949682 -0.911780 -0.851134 -0.796769 -0.787022 -0.733166 -0.692863 -0.689250 -0.684211 -0.675811 -0.645447 -0.599396 -0.570582 -0.562794 -0.556852 -0.546656 -0.534012 -0.490851 -0.487998 -0.483300 -0.468627 -0.457120 -0.438323 -0.431916 -0.415007 -0.411157 -0.407066 -0.401673 -0.391012 -0.390198 -0.388125 -0.381527 -0.378206 -0.375484 -0.361064 -0.340426 -0.332379 -0.327302 -0.320422 -0.314378 -0.310071 -0.303159 -0.259195 -0.255572 -0.251563 -0.243921 -0.243787 -0.236579 -0.236376 -0.230601 -0.226920 -0.078484 -0.060243 -0.057218 -0.046125 -0.044384 -0.007652 0.046541 0.050675 0.065424 0.078035 0.083138 0.090031 0.092319 0.105300 0.115365 0.118954 0.123285 0.126061 0.126899 0.131432 0.137980 0.142685 0.149178 0.150704 0.156554 0.165525 0.167217 0.191306 0.194888 0.200273 0.205986 0.216122 0.219230 0.231037 0.235531 0.240645 0.249399 0.250281 0.254225 0.267905 0.270092 0.273060 0.279495 0.287057 0.298178 0.303333 0.309423 0.319612 0.324944 0.330711 0.336580 0.343789 0.350001 0.351447 0.357110 0.361948 0.363515 0.369637 0.374824 0.380266 0.389132 0.395878 0.399753 0.402585 0.406851 0.419335 0.426942 0.432017 0.437801 0.450800 0.452153 0.470600 0.477000 0.477935 0.488670 0.493509 0.507125 0.522149 0.523584 0.539706 0.555068 0.577464 0.580395 0.596982 0.603732 0.609525 0.611312 0.621585 0.626792 0.640954 0.645627 0.661136 0.669202 0.693010 0.700449 0.706047 0.739529 0.756162 0.767126 0.780411 0.792869 0.808101 0.817734 0.823648 0.832544 0.854219 0.877060 0.888583 0.897110 0.899219 0.907654 0.916304 0.932534 0.940999 0.963421 0.971974 0.978300 0.991373 0.996503 1.018390 1.030075 1.053502 1.058361 1.087201 1.103964 1.113739 1.119728 1.129528 1.177843 1.185463 1.213777 1.268530 1.284267 1.320655 1.373425 1.386446 1.451811 1.498421 1.503134 1.522484 1.635478 1.648733 1.737654 22.268041 22.377064 22.379566 22.467677 22.488305 22.539750 22.544789 22.550709 22.574295 22.634770 22.655227 22.668241 22.682181 22.731528 22.764676 22.772093 31.466952 31.529084 41.467536 41.525417 41.555691</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="238">29.116887 29.118482 29.117525 22.042903 22.044176 15.958626 15.954786 15.960655 15.956625 15.954571 15.954187 15.954541 15.954343 15.954727 15.956063 15.955850 15.954545 15.955443 15.956145 15.955680 15.954267 2.193708 2.604167 2.556652 2.264714 2.089933 1.563242 1.501718 1.661812 1.599238 1.632123 1.621915 1.715588 1.797011 1.765004 1.469788 1.464727 1.526871 1.575889 1.597812 1.216304 1.173920 1.558646 1.459966 1.351500 1.443591 1.391095 1.342355 1.442112 1.693477 1.503999 1.620226 1.499769 1.515470 1.317317 1.491707 2.230267 1.688968 1.061151 1.081713 1.384422 1.388186 1.491690 1.388814 2.116200 2.211697 1.968399 1.660202 1.282394 1.980345 1.769534 1.626284 1.798738 1.669629 2.089649 1.465292 1.370698 1.624578 1.441675 2.295801 1.532251 1.694084 1.757943 1.613589 1.381147 1.449673 1.366783 2.147441 1.713407 1.199678 1.173858 1.332700 1.544365 1.291411 1.319420 1.369927 1.503695 1.637933 1.716357 1.716518 1.631637 1.543238 1.490686 1.482220 1.475858 1.383918 1.689164 1.487938 1.375652 1.350123 1.447069 1.368068 1.760247 1.516671 1.579826 1.834175 1.523370 1.563238 1.669381 1.640234 1.520729 1.595148 1.538845 1.921236 1.987121 1.884932 1.739102 1.567078 1.723500 1.743786 2.289500 1.704804 1.566156 1.719479 1.811891 2.030284 1.806088 1.832229 2.148528 1.905854 1.808853 1.867860 2.120475 2.195851 2.015486 2.218476 2.306192 2.657126 2.109706 2.337153 3.010013 2.038091 2.064177 2.024019 1.972887 2.045698 2.001923 2.441735 2.971891 2.402426 2.486771 2.401521 2.136500 2.388900 2.278782 1.860309 2.457847 2.410064 2.661655 2.788499 2.568347 2.581167 2.606866 2.554389 2.767089 2.590142 2.629987 2.616831 2.645068 2.897673 2.642815 2.786691 2.796375 2.838417 2.864075 2.769516 2.950471 2.918613 2.876323 2.833661 2.814749 2.863134 2.863673 2.965753 3.017006 2.972970 2.976260 2.821420 2.798028 2.768637 2.626286 2.596297 2.671983 2.591435 2.677689 2.915392 2.880136 3.071716 2.870411 3.199972 3.500527 3.516301 3.283289 3.558887 4.738080 5.111488 5.246019 57.407784 57.404918 57.397424 57.395655 57.399161 57.407867 57.408345 57.406383 57.403888 57.401081 57.399800 57.396721 57.399219 57.400124 57.380579 57.382541 80.072859 80.075742 105.852592 105.845527 105.841099</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.475060451775D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT13870.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Sep  5 12:21:55 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="35">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">-0.195578 -0.219403 -0.407226 -0.470470 -0.137272 -0.108932 0.137272 0.482763 0.542390 0.178448 -0.368332 -0.421885 -0.427716 -0.412533 -0.314593 -0.232745 -0.235091 -0.234705 -0.244478 -0.246195 -0.244783 0.336150 0.264007 0.240991 0.247130 0.259953 0.231782 0.235169 0.233502 0.233948 0.233606 0.234824 0.235037 0.236717 0.358247</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="69">-10.05165 -10.03446 -9.99691 -9.99465 -9.93906 -9.93287 -9.92267 -9.92255 -9.92240 -9.92217 -9.92180 -9.91700 -9.91653 -9.91619 -9.91553 -9.91433 -1.00521 -0.97649 -0.94968 -0.91178 -0.85113 -0.79677 -0.78702 -0.73317 -0.69286 -0.68925 -0.68421 -0.67581 -0.64545 -0.59940 -0.57058 -0.56279 -0.55685 -0.54666 -0.53401 -0.49085 -0.48800 -0.48330 -0.46863 -0.45712 -0.43832 -0.43192 -0.41501 -0.41116 -0.40707 -0.40167 -0.39101 -0.39020 -0.38813 -0.38153 -0.37821 -0.37548 -0.36106 -0.34043 -0.33238 -0.32730 -0.32042 -0.31438 -0.31007 -0.30316 -0.25920 -0.25557 -0.25156 -0.24392 -0.24379 -0.23658 -0.23638 -0.23060 -0.22692</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="164">-0.07848 -0.06024 -0.05722 -0.04613 -0.04438 -0.00765 0.04654 0.05067 0.06542 0.07804 0.08314 0.09003 0.09232 0.10530 0.11536 0.11895 0.12329 0.12606 0.12690 0.13143 0.13798 0.14269 0.14918 0.15070 0.15655 0.16552 0.16722 0.19131 0.19489 0.20027 0.20599 0.21612 0.21923 0.23104 0.23553 0.24064 0.24940 0.25028 0.25423 0.26790 0.27009 0.27306 0.27949 0.28706 0.29818 0.30333 0.30942 0.31961 0.32494 0.33071 0.33658 0.34379 0.35000 0.35145 0.35711 0.36195 0.36352 0.36964 0.37482 0.38027 0.38913 0.39588 0.39975 0.40258 0.40685 0.41933 0.42694 0.43202 0.43780 0.45080 0.45215 0.47060 0.47700 0.47793 0.48867 0.49351 0.50713 0.52215 0.52358 0.53971 0.55507 0.57746 0.58039 0.59698 0.60373 0.60953 0.61131 0.62158 0.62679 0.64095 0.64563 0.66114 0.66920 0.69301 0.70045 0.70605 0.73953 0.75616 0.76713 0.78041 0.79287 0.80810 0.81773 0.82365 0.83254 0.85422 0.87706 0.88858 0.89711 0.89922 0.90765 0.91630 0.93253 0.94100 0.96342 0.97197 0.97830 0.99137 0.99650 1.01839 1.03008 1.05350 1.05836 1.08720 1.10396 1.11374 1.11973 1.12953 1.17784 1.18546 1.21378 1.26853 1.28427 1.32065 1.37343 1.38645 1.45181 1.49842 1.50313 1.52248 1.63548 1.64873 1.73765 22.26804 22.37706 22.37957 22.46768 22.48831 22.53975 22.54479 22.55071 22.57430 22.63477 22.65523 22.66824 22.68218 22.73153 22.76468 22.77209 31.46695 31.52908 41.46754 41.52542 41.55569</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="238">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="238">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="238">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="238">1.13252 0.85914 0.97387 0.86517 1.24115 1.09672 1.03809 0.43145 0.38268 0.20952 1.13253 0.85917 0.97718 0.84474 1.14330 1.07413 1.16217 0.35023 0.35431 0.32821 1.13236 0.85947 0.94882 0.90634 1.16984 1.14422 1.12442 0.43978 0.37638 0.32111 1.15911 0.83111 0.81296 0.76396 1.00729 1.13813 0.97670 0.21046 0.37715 0.17493 1.15923 0.83092 0.82947 0.69821 1.01348 1.10360 0.97188 0.14014 0.35396 0.09253 1.17435 0.81361 0.72103 0.70338 0.89201 0.89958 0.77972 0.01391 0.07185 -0.04717 1.17452 0.81387 0.78403 0.29997 0.84506 0.76292 0.87562 0.10535 0.14298 0.06891 1.17439 0.81385 0.74927 0.43631 0.83220 0.86401 0.89008 0.09064 -0.17389 -0.08316 1.17439 0.81388 0.75131 0.41606 0.87281 0.87223 0.83954 -0.17660 -0.06495 0.05806 1.17447 0.81437 0.79209 0.12064 0.84822 0.80573 0.84548 0.14105 0.13889 0.13798 1.17438 0.81400 0.75305 0.55577 0.80747 0.92967 0.87850 0.21553 0.02530 0.18578 1.17437 0.81400 0.75115 0.55474 0.91002 0.88833 0.81963 0.02181 0.19704 0.25082 1.17438 0.81402 0.75001 0.56418 0.80855 0.92305 0.88484 0.21622 0.04440 0.22722 1.17438 0.81399 0.75181 0.57565 0.93294 0.85992 0.82356 0.11671 0.14267 0.19633 1.17442 0.81431 0.75383 0.61262 0.79770 0.83276 0.94141 0.11301 0.07722 0.18489 1.17441 0.81413 0.75526 0.53389 0.80348 0.91971 0.88264 0.19999 0.01052 0.14119 1.17441 0.81412 0.75485 0.53583 0.92495 0.86483 0.81605 0.10705 0.07023 0.17513 1.17441 0.81413 0.75497 0.53087 0.80639 0.91896 0.87913 0.19891 0.03182 0.11497 1.17441 0.81412 0.75513 0.53464 0.90665 0.87843 0.81995 -0.02354 0.17760 0.19647 1.17443 0.81415 0.75599 0.54211 0.79595 0.94084 0.86369 0.16462 0.13923 0.05065 1.17443 0.81414 0.75625 0.54223 0.93016 0.86254 0.80780 0.12240 0.08856 0.14233 0.48574 0.17503 0.51333 0.22559 0.51462 0.22778 0.51401 0.22729 0.51597 0.23669 0.51203 0.25963 0.50992 0.22726 0.51555 0.25474 0.51561 0.25266 0.51557 0.25418 0.51533 0.25321 0.51546 0.25246 0.51527 0.25014 0.47850 0.14530</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="35">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">-0.230311 -0.225972 -0.422745 -0.451819 -0.193431 -0.022287 0.126761 0.406298 0.443256 0.181060 -0.339437 -0.381916 -0.406871 -0.387962 -0.302168 -0.235224 -0.237446 -0.224560 -0.233859 -0.241653 -0.240852 0.339233 0.261079 0.257597 0.258700 0.247347 0.228341 0.262817 0.229701 0.231736 0.230250 0.231467 0.232076 0.234590 0.376206</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.79873247e+00 -3.18437773e-01 3.29102955e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.5719 -0.8094 0.0836</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.6438</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-127.8126 -109.5508 -124.3523</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.8977 4.9819 9.2118</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-7.2407 11.0211 -3.7804 -4.8977 4.9819 9.2118</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-124.0819 -46.5577 1.5759 -8.4170 11.1355 10.3882 -18.2038 -24.6278 32.2657 19.8125</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3617.7277 -2737.0157 -993.0385 -81.5272 51.5302 -0.8227 31.3420 82.4535 -11.2051 -1043.3623 -781.3245 -667.4391 54.1537 -26.8035 -32.4045</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">-952.094188</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.318E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.184E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-5.3832879,8.1939072,-2.8106192,-3.6412996,3.7039028,6.8487334</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H14N2O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.7987325 -0.3184378 0.0329103</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.08857464"
                        y3="0.47040929"
                        z3="2.03339344">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000008787 0.000015226 -0.000090423</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000011642 -0.000007615 0.000001388</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000118960 -0.000072412 0.000062616</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000058729 0.000035778 -0.000060200</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000043624 0.000091616 -0.000046746</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000099076 -0.000068922 0.000064141</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000007198 -0.000023535 0.000144234</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000015945 0.000039482 -0.000025228</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000012839 -0.000061418 -0.000039229</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000012958 0.000006401 0.000031131</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000025493 0.000049387 -0.000032668</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000015629 0.000017831 0.000037657</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000016297 -0.000035125 0.000004572</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000017416 0.000028607 0.000000332</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000206916 0.000045281 -0.000120048</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000021560 -0.000042650 -0.000011125</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000003641 0.000022422 0.000019166</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000010120 0.000039933 -0.000018344</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000039877 0.000008396 0.000017204</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000029079 0.000003238 0.000029970</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000012838 -0.000024841 -0.000007351</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000019015 -0.000011056 0.000005767</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000007931 -0.000017841 0.000018866</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000000696 0.000005574 -0.000015432</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000004241 0.000002420 -0.000003654</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000017439 0.000002239 0.000011814</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000020704 -0.000010904 0.000002636</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000017303 -0.000007244 0.000017219</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000001432 0.000004214 0.000000478</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000002199 -0.000006750 0.000005798</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000002733 -0.000001909 -0.000004598</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000001789 -0.000004997 0.000006042</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000010205 -0.000000751 -0.000006723</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000002352 -0.000004722 0.000005933</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000000232 -0.000015353 -0.000005196</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="2.49151927"
                        y3="1.9236914"
                        z3="-2.2103944"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.06261529"
                        y3="0.78735214"
                        z3="1.31962524"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.5905048"
                        y3="0.67270056"
                        z3="-1.50138693"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.0586702"
                        y3="1.32555453"
                        z3="0.06893413"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.00697869"
                        y3="0.15326789"
                        z3="-0.23961461"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.07491377"
                        y3="0.65558656"
                        z3="0.78898351"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.00708342"
                        y3="-1.39093732"
                        z3="-0.18369339"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.38627399"
                        y3="0.77484238"
                        z3="-0.00402474"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.78226381"
                        y3="1.3618078"
                        z3="-1.34511554"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.65953961"
                        y3="-2.03530726"
                        z3="0.89818118"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.50565961"
                        y3="0.2190338"
                        z3="-0.67555741"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.67245005"
                        y3="-2.17011238"
                        z3="-1.14914812"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.56456342"
                        y3="1.93512692"
                        z3="0.78751371"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.28992777"
                        y3="1.84001425"
                        z3="0.69644274"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.64449293"
                        y3="-3.44190063"
                        z3="0.99997707"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.77730566"
                        y3="0.82127212"
                        z3="-0.56836014"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.68102304"
                        y3="-3.58050228"
                        z3="-1.04857648"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.83949265"
                        y3="2.53345306"
                        z3="0.90081916"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.02179651"
                        y3="-4.22080784"
                        z3="0.02418749"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.94855625"
                        y3="1.98275777"
                        z3="0.22028006"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.09012724"
                        y3="0.66634219"
                        z3="-2.38863464"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.16753947"
                        y3="-1.43454941"
                        z3="1.65979639"/>
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                        x3="-2.38453687"
                        y3="-0.69552274"
                        z3="-1.26811743"/>
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                        id="a25"
                        x3="1.19965023"
                        y3="-1.67702653"
                        z3="-1.97248917"/>
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                        id="a26"
                        x3="-0.7189992"
                        y3="2.36733669"
                        z3="1.33292988"/>
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                        id="a27"
                        x3="3.00300476"
                        y3="2.61968576"
                        z3="1.42895737"/>
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                        id="a28"
                        x3="3.90820096"
                        y3="2.2654388"
                        z3="-0.1074929"/>
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                        id="a29"
                        x3="-1.14879903"
                        y3="-3.93042694"
                        z3="1.84094435"/>
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                        x3="-4.63320943"
                        y3="0.38280815"
                        z3="-1.09308914"/>
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                        y3="-4.17476216"
                        z3="-1.80376788"/>
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                        x3="-2.9665271"
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                  <atom elementType="H"
                        id="a33"
                        x3="0.03111654"
                        y3="-5.31352594"
                        z3="0.10358764"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.93613603"
                        y3="2.44870189"
                        z3="0.30825735"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.56328373"
                        y3="0.45761756"
                        z3="2.11275951"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a35" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">268.1827999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H14N2O3/c19-11-18-14(20)16(17-15(18)21,12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,17,19H,11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,16,18,17,19,11,13,12,14,15,8,9,7,10,6,4,5,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,20.1,21.1/rA:35O1O1ONNCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;s1s5s6;s6;s6;s2s4s5;s8;s9;s8;s9;s3s5;s11;s12;s13;s14;s16s18;s17s19;s4;s11;s12;s13;s14;s15;s15;s16;s17;s18;s19;s20;s21;s3;/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-KIMIK2104</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000161366</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">99</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H14N2O3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.08858"
                        y3="0.47041"
                        z3="2.03339"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.49152"
                        y3="1.92369"
                        z3="-2.21039"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.06262"
                        y3="0.78735"
                        z3="1.31963"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.59051"
                        y3="0.6727"
                        z3="-1.50139"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.05867"
                        y3="1.32556"
                        z3="0.06893"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.00698"
                        y3="0.15327"
                        z3="-0.23962"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.07491"
                        y3="0.65559"
                        z3="0.78898"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.00708"
                        y3="-1.39094"
                        z3="-0.18369"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.38627"
                        y3="0.77484"
                        z3="-0.00403"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.78226"
                        y3="1.36181"
                        z3="-1.34512"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.65954"
                        y3="-2.03531"
                        z3="0.89818"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.50566"
                        y3="0.21903"
                        z3="-0.67556"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.67245"
                        y3="-2.17011"
                        z3="-1.14915"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.56456"
                        y3="1.93513"
                        z3="0.78751"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.28993"
                        y3="1.84001"
                        z3="0.69644"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.64449"
                        y3="-3.4419"
                        z3="0.99998"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.77731"
                        y3="0.82127"
                        z3="-0.56836"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.68102"
                        y3="-3.5805"
                        z3="-1.04858"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.83949"
                        y3="2.53345"
                        z3="0.90082"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.0218"
                        y3="-4.22081"
                        z3="0.02419"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.94856"
                        y3="1.98276"
                        z3="0.22028"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.09013"
                        y3="0.66634"
                        z3="-2.38864"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.16754"
                        y3="-1.43455"
                        z3="1.6598"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.38454"
                        y3="-0.69552"
                        z3="-1.26812"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.19965"
                        y3="-1.67703"
                        z3="-1.97249"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.7190"
                        y3="2.36734"
                        z3="1.33293"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.0030"
                        y3="2.61969"
                        z3="1.42896"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.9082"
                        y3="2.26544"
                        z3="-0.10749"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.1488"
                        y3="-3.93043"
                        z3="1.84094"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.63321"
                        y3="0.38281"
                        z3="-1.09309"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.20719"
                        y3="-4.17476"
                        z3="-1.80377"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.96653"
                        y3="3.42668"
                        z3="1.52219"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.03112"
                        y3="-5.31353"
                        z3="0.10359"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.93614"
                        y3="2.4487"
                        z3="0.30826"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.56328"
                        y3="0.45762"
                        z3="2.11276"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a35" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
               </bondArray>
               <formula concise="C 16 H 14 N 2 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">268.1827999999999</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/C16H14N2O3/c19-11-18-14(20)16(17-15(18)21,12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,17,19H,11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,16,18,17,19,11,13,12,14,15,8,9,7,10,6,4,5,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,20.1,21.1/rA:35O1O1ONNCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;s1s5s6;s6;s6;s2s4s5;s8;s9;s8;s9;s3s5;s11;s12;s13;s14;s16s18;s17s19;s4;s11;s12;s13;s14;s15;s15;s16;s17;s18;s19;s20;s21;s3;/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-32707.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=000161366-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000161366</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000251 0.000051 0.096972 0.029167</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">-4.406503e-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">1633.1138321972</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">238</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">560</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">238</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">74</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">74</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.088575"
                                 y3="0.470409"
                                 z3="2.033393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.491519"
                                 y3="1.923691"
                                 z3="-2.210394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.062615"
                                 y3="0.787352"
                                 z3="1.319625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.590505"
                                 y3="0.672701"
                                 z3="-1.501387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.05867"
                                 y3="1.325555"
                                 z3="0.068934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.006979"
                                 y3="0.153268"
                                 z3="-0.239615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.074914"
                                 y3="0.655587"
                                 z3="0.788984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.007083"
                                 y3="-1.390937"
                                 z3="-0.183693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.386274"
                                 y3="0.774842"
                                 z3="-0.004025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.782264"
                                 y3="1.361808"
                                 z3="-1.345116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.65954"
                                 y3="-2.035307"
                                 z3="0.898181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.50566"
                                 y3="0.219034"
                                 z3="-0.675557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.67245"
                                 y3="-2.170112"
                                 z3="-1.149148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.564563"
                                 y3="1.935127"
                                 z3="0.787514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.289928"
                                 y3="1.840014"
                                 z3="0.696443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.644493"
                                 y3="-3.441901"
                                 z3="0.999977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.777306"
                                 y3="0.821272"
                                 z3="-0.56836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.681023"
                                 y3="-3.580502"
                                 z3="-1.048576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.839493"
                                 y3="2.533453"
                                 z3="0.900819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.021797"
                                 y3="-4.220808"
                                 z3="0.024187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.948556"
                                 y3="1.982758"
                                 z3="0.22028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.090127"
                                 y3="0.666342"
                                 z3="-2.388635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.167539"
                                 y3="-1.434549"
                                 z3="1.659796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.384537"
                                 y3="-0.695523"
                                 z3="-1.268117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.19965"
                                 y3="-1.677027"
                                 z3="-1.972489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.718999"
                                 y3="2.367337"
                                 z3="1.33293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.003005"
                                 y3="2.619686"
                                 z3="1.428957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.908201"
                                 y3="2.265439"
                                 z3="-0.107493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.148799"
                                 y3="-3.930427"
                                 z3="1.840944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.633209"
                                 y3="0.382808"
                                 z3="-1.093089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.207193"
                                 y3="-4.174762"
                                 z3="-1.803768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.966527"
                                 y3="3.42668"
                                 z3="1.522193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.031117"
                                 y3="-5.313526"
                                 z3="0.103588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.936136"
                                 y3="2.448702"
                                 z3="0.308257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.563284"
                                 y3="0.457618"
                                 z3="2.11276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a35" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 14 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">268.1827999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H14N2O3/c19-11-18-14(20)16(17-15(18)21,12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,17,19H,11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,16,18,17,19,11,13,12,14,15,8,9,7,10,6,4,5,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,20.1,21.1/rA:35O1O1ONNCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;s1s5s6;s6;s6;s2s4s5;s8;s9;s8;s9;s3s5;s11;s12;s13;s14;s16s18;s17s19;s4;s11;s12;s13;s14;s15;s15;s16;s17;s18;s19;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 4.700001 0.000000 3.074871 4.027486 0.000000 3.575425 2.383594 4.475131 0.000000 2.351905 2.395926 2.422743 2.246694 0.000000 2.537123 3.631984 4.391068 1.484042 2.383043 0.000000 1.258186 3.551215 3.037318 2.341099 1.391081 1.565511 0.000000 3.095246 4.619230 4.854621 2.520324 3.422059 1.545281 2.510992 0.000000 3.220036 4.607081 5.607370 2.481971 3.489448 1.543700 2.588538 2.573917 0.000000 3.562319 1.251983 3.553990 1.385489 1.441267 2.415437 2.356581 3.482567 3.490371 0.000000 3.259329 5.938525 5.517587 3.828034 4.401330 2.555130 3.203305 1.418226 3.039581 4.747123 0.000000 4.507785 5.498489 6.888104 3.236363 4.755183 2.551024 3.893067 3.012777 1.418768 4.487821 3.311626 0.000000 4.156210 4.603746 5.131730 2.865724 3.952849 2.582285 3.450059 1.414561 3.771260 3.707364 2.446206 4.004084 0.000000 3.276699 5.043747 5.767639 3.387788 3.743762 2.588389 2.933268 3.798906 1.415833 4.009745 4.073777 2.443607 5.060422 0.000000 2.917055 3.015653 1.446893 3.671507 1.474595 3.807765 2.513507 4.699358 4.846866 2.582575 5.536886 6.172423 5.132106 4.856277 0.000000 4.402004 6.995043 6.336057 4.971116 5.559008 3.858270 4.448627 2.452309 4.397634 5.870624 1.410353 4.435516 2.823212 5.459313 6.593211 0.000000 5.528926 6.573414 8.064118 4.468824 5.892288 3.856827 5.041217 4.388214 2.457166 5.639534 4.475629 1.411122 5.393146 2.824057 7.251438 5.518047 0.000000 5.106321 5.909641 6.010132 4.278197 5.216909 3.879406 4.634245 2.452694 4.932933 5.072188 2.823933 4.972984 1.413997 6.231857 6.263663 2.443926 6.283544 0.000000 4.579148 6.202511 7.131855 4.582344 5.113028 3.881787 4.342979 4.959793 2.454241 5.270447 5.062190 2.820096 6.217687 1.412897 6.171906 6.366531 2.443265 7.319469 0.000000 5.213678 6.989116 6.564148 5.157251 5.908722 4.382049 5.047098 2.837643 5.190374 6.011642 2.450408 5.156537 2.450596 6.402714 6.918538 1.415205 6.340888 1.412583 7.387524 0.000000 5.563027 6.883766 8.174131 5.028266 6.044964 4.382327 5.226859 5.203866 2.841595 5.973135 5.236604 2.448509 6.362025 2.451009 7.255533 6.399350 1.414330 7.347983 1.412947 7.367930 0.000000 4.537579 2.716501 5.435669 1.018640 3.217043 2.210983 3.326738 3.017220 2.806759 2.106165 4.320193 3.142106 3.149746 3.799439 4.597166 5.375874 4.277200 4.492282 4.784275 5.450744 4.985012 0.000000 2.976322 6.296416 5.692721 4.186203 4.534031 2.740149 3.186782 2.178764 2.774447 5.054745 1.095003 3.158920 3.437554 3.503316 5.614252 2.176787 4.106616 3.918874 4.372244 3.442815 4.635110 4.731306 0.000000 4.931721 5.614632 7.103597 3.282884 5.061082 2.738177 4.245582 2.704046 2.180924 4.647663 3.076277 1.096455 3.396135 3.437775 6.518282 3.964164 2.174887 4.215324 3.916319 4.459611 3.440156 3.038782 3.255752 0.000000 4.546527 3.832844 5.010763 2.472694 3.731062 2.788422 3.616957 2.176659 4.071058 3.157143 3.438851 4.359633 1.094972 5.320352 4.884878 3.918060 5.743097 2.178487 6.503746 3.441638 6.686276 2.625947 4.342335 3.782312 0.000000 2.712251 4.802020 5.035907 3.552456 3.224661 2.811057 2.538521 4.114802 2.183746 3.799913 4.424457 3.441131 5.355865 1.095108 4.093248 5.819249 3.918987 6.558081 2.170440 6.757606 3.437431 4.171105 3.842183 4.349779 5.564521 0.000000 2.941050 3.740442 2.119475 4.265891 2.101477 4.224159 2.825736 5.267482 4.972188 3.281455 5.946841 6.366907 5.917793 4.662912 1.107606 7.087390 7.293572 7.069095 5.866954 7.592980 7.084545 5.184054 5.820957 6.876804 5.769200 3.731784 0.000000 3.969360 2.558510 2.060401 3.935335 2.082132 4.438272 3.379765 5.357643 5.501277 2.620662 6.353901 6.756337 5.588313 5.555294 1.099800 7.384256 7.833584 6.743541 6.827877 7.562597 7.868670 4.726353 6.525056 7.050737 5.133955 4.847286 1.818117 0.000000 4.940672 7.995996 7.048975 5.948541 6.407279 4.726639 5.204137 3.442627 5.059631 6.837387 2.172477 5.039035 3.918712 5.973885 7.369543 1.095540 5.940744 3.438026 6.747149 2.180647 6.740248 6.368246 2.502513 4.653806 5.013511 6.332822 7.766028 8.231550 0.000000 6.520842 7.374581 9.033394 5.247660 6.857136 4.723606 6.016583 5.037282 3.447077 6.494633 5.059889 2.174309 5.888171 3.919560 8.252392 5.909245 1.095519 6.629545 3.437784 6.641586 2.180259 4.905990 4.784562 2.499992 6.248080 5.014475 8.347221 8.801783 6.273249 0.000000 6.026233 6.245476 6.521625 4.895879 5.872437 4.755936 5.483806 3.442207 5.870581 5.585219 3.919501 5.862046 2.175569 7.192226 6.838594 3.439013 7.164623 1.095589 8.287980 2.179152 8.282124 5.002619 5.014419 5.029170 2.503438 7.506540 7.735630 7.186723 4.346760 7.442231 0.000000 5.044276 6.780962 7.511053 5.420232 5.637313 4.760350 4.954775 5.905742 3.443659 5.919136 5.961953 3.915545 7.190431 2.174853 6.507119 7.269247 3.437430 8.307471 1.095490 8.346147 2.178134 5.679540 5.185252 5.011696 7.457725 2.491869 6.024553 7.160045 7.585035 4.345421 9.287835 0.000000 6.188398 7.986576 7.412991 6.222843 6.941871 5.477610 6.098327 3.933280 6.252104 7.051620 3.443124 6.136084 3.444083 7.453651 7.883176 2.182417 7.251989 2.180191 8.393513 1.095639 8.311869 6.478694 4.347991 5.389147 4.347377 7.814705 8.574647 8.515694 2.514671 7.458967 2.513552 9.348236 0.000000 6.571673 7.860617 9.206545 6.080522 7.088445 5.477551 6.291191 6.267408 3.937112 7.003705 6.224437 3.441878 7.410378 3.443973 8.257682 7.320921 2.181713 8.351334 2.180418 8.315297 1.095517 5.976065 5.577510 4.345315 7.737655 4.340601 8.019674 8.856000 7.575377 2.514648 9.277468 2.511860 9.217791 0.000000 2.476014 4.689106 0.993539 4.684627 2.682238 4.274763 2.825519 4.630159 5.392544 3.993307 5.051942 6.683092 5.089394 5.498557 1.997923 5.843793 7.823357 5.882847 6.839111 6.228317 7.895269 5.689371 5.115287 6.938057 5.180032 4.753221 2.335816 2.883870 6.444575 8.801452 6.507634 7.197397 7.058263 8.914078 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H14N2O3</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="0.965937"
                                 y3="-0.504316"
                                 z3="-2.009103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.36277"
                                 y3="-1.806665"
                                 z3="2.285399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.937391"
                                 y3="-0.840594"
                                 z3="-1.293416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.479345"
                                 y3="-0.554597"
                                 z3="1.532699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.930203"
                                 y3="-1.294665"
                                 z3="-0.014862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.100925"
                                 y3="-0.077401"
                                 z3="0.252874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.954448"
                                 y3="-0.638514"
                                 z3="-0.758148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.090198"
                                 y3="1.463278"
                                 z3="0.134188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.505033"
                                 y3="-0.685163"
                                 z3="0.047649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.659123"
                                 y3="-1.268888"
                                 z3="1.400448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.736618"
                                 y3="2.07373"
                                 z3="-0.970735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.612467"
                                 y3="-0.084283"
                                 z3="0.699904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.605876"
                                 y3="2.269829"
                                 z3="1.064746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.705386"
                                 y3="-1.873589"
                                 z3="-0.695375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.150346"
                                 y3="-1.854276"
                                 z3="-0.625205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.699206"
                                 y3="3.474589"
                                 z3="-1.129756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.894138"
                                 y3="-0.669498"
                                 z3="0.621753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.636882"
                                 y3="3.674637"
                                 z3="0.906815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.990302"
                                 y3="-2.45509"
                                 z3="-0.779777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.016334"
                                 y3="4.28151"
                                 z3="-0.188815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.08746"
                                 y3="-1.859122"
                                 z3="-0.11835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.017173"
                                 y3="-0.503997"
                                 z3="2.420695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.257444"
                                 y3="1.450903"
                                 z3="-1.705484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.474081"
                                 y3="0.851499"
                                 z3="1.254317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.128434"
                                 y3="1.802058"
                                 z3="1.90563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.869209"
                                 y3="-2.341384"
                                 z3="-1.225695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.847787"
                                 y3="-2.658279"
                                 z3="-1.324367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.764979"
                                 y3="-2.256731"
                                 z3="0.193218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.19902"
                                 y3="3.936715"
                                 z3="-1.988146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.740637"
                                 y3="-0.196127"
                                 z3="1.131184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.175745"
                                 y3="4.290414"
                                 z3="1.635349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.134373"
                                 y3="-3.370637"
                                 z3="-1.363828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.010359"
                                 y3="5.369799"
                                 z3="-0.312663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.082817"
                                 y3="-2.312039"
                                 z3="-0.183838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.440177"
                                 y3="-0.535245"
                                 z3="-2.097567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a35" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 14 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">268.1827999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H14N2O3/c19-11-18-14(20)16(17-15(18)21,12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,17,19H,11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,16,18,17,19,11,13,12,14,15,8,9,7,10,6,4,5,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,20.1,21.1/rA:35O1O1ONNCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;s1s5s6;s6;s6;s2s4s5;s8;s9;s8;s9;s3s5;s11;s12;s13;s14;s16s18;s17s19;s4;s11;s12;s13;s14;s15;s15;s16;s17;s18;s19;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3489461 0.3005078 0.2079460</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= 11935 NPrTT= 61908 LenC2= 10756 LenP2D= 35199.</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= 238 RedAO= T EigKep= 7.78D-04 NBF= 238</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238</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= 233 233 233 234 234 MxSgAt= 35 MxSgA2= 35.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-951.681870892056</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.322068218346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.359802673711</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.964389778289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.642321559943</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.065469631565</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.101079853276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.087384323334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021914691769</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.093622210759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006237887426</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.094053807453</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000431596693</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.094098290254</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000044482801</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.094108082544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009792290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.094178762469</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000070679925</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.094178110063</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000652406</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.094179266986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001156923</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.094179307046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000040061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.094179384019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000076973</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.094179387776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003756</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.094179387882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.094179387838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.094179387891</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000053</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">-952.094179388</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">9.475060503731e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.486136344046e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.953422282088e+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=411477577.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      192276 IEndB=      192276 NGot=  2818572288 MDV=  2413920552</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2413920552 LenY=  2413863467</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=  28441 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    35.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     36 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 2818571696 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=411295726.</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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 0 Test12= 1.21D-14 1.00D-09 XBig12= 3.49D+02 5.86D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 105 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 1.12D+02 2.19D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 4.95D-01 6.69D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 3.24D-04 1.35D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 7.80D-08 2.17D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">15 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 7.94D-12 2.65D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 1.97D-15 3.80D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 528 with 108 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 186.09 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">198.361 1.351 205.024 15.621 7.116 154.880</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">344.571 -9.337 364.755 54.141 18.626 338.575</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">PT2574.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Sep  5 12:27:29 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="74">-18.77510 -18.77352 -18.76077 -14.06542 -14.04911 -10.05165 -10.03446 -9.99691 -9.99464 -9.93906 -9.93287 -9.92267 -9.92255 -9.92240 -9.92217 -9.92180 -9.91700 -9.91653 -9.91619 -9.91554 -9.91433 -1.00522 -0.97649 -0.94969 -0.91178 -0.85114 -0.79677 -0.78702 -0.73317 -0.69286 -0.68925 -0.68421 -0.67581 -0.64545 -0.59940 -0.57058 -0.56279 -0.55685 -0.54666 -0.53401 -0.49085 -0.48800 -0.48330 -0.46863 -0.45712 -0.43832 -0.43192 -0.41501 -0.41116 -0.40707 -0.40167 -0.39101 -0.39020 -0.38813 -0.38152 -0.37821 -0.37549 -0.36107 -0.34043 -0.33238 -0.32730 -0.32042 -0.31438 -0.31007 -0.30316 -0.25920 -0.25557 -0.25157 -0.24392 -0.24379 -0.23658 -0.23638 -0.23060 -0.22692</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="164">-0.07848 -0.06024 -0.05722 -0.04613 -0.04438 -0.00765 0.04654 0.05067 0.06542 0.07803 0.08314 0.09003 0.09231 0.10530 0.11536 0.11896 0.12328 0.12606 0.12690 0.13143 0.13798 0.14268 0.14918 0.15070 0.15655 0.16552 0.16722 0.19130 0.19489 0.20027 0.20598 0.21612 0.21922 0.23105 0.23551 0.24063 0.24939 0.25027 0.25422 0.26789 0.27008 0.27306 0.27947 0.28706 0.29816 0.30333 0.30942 0.31961 0.32494 0.33071 0.33658 0.34380 0.35000 0.35144 0.35711 0.36193 0.36352 0.36963 0.37482 0.38026 0.38914 0.39587 0.39973 0.40258 0.40685 0.41932 0.42694 0.43200 0.43779 0.45080 0.45215 0.47061 0.47700 0.47793 0.48867 0.49349 0.50712 0.52214 0.52358 0.53970 0.55506 0.57746 0.58039 0.59698 0.60373 0.60953 0.61132 0.62159 0.62679 0.64096 0.64562 0.66114 0.66920 0.69301 0.70045 0.70605 0.73953 0.75617 0.76713 0.78040 0.79287 0.80810 0.81772 0.82364 0.83254 0.85422 0.87706 0.88859 0.89710 0.89921 0.90765 0.91630 0.93252 0.94099 0.96341 0.97197 0.97830 0.99136 0.99651 1.01839 1.03006 1.05350 1.05836 1.08720 1.10396 1.11373 1.11972 1.12953 1.17785 1.18546 1.21378 1.26853 1.28425 1.32065 1.37343 1.38645 1.45181 1.49841 1.50313 1.52248 1.63546 1.64872 1.73765 22.26804 22.37706 22.37956 22.46767 22.48830 22.53975 22.54479 22.55071 22.57430 22.63477 22.65523 22.66824 22.68218 22.73153 22.76468 22.77209 31.46695 31.52908 41.46753 41.52541 41.55569</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="35">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="35">-0.230313 -0.225940 -0.422726 -0.451834 -0.193355 -0.022180 0.126712 0.406319 0.443252 0.180958 -0.339446 -0.381937 -0.406855 -0.387958 -0.302212 -0.235227 -0.237428 -0.224536 -0.233878 -0.241658 -0.240866 0.339238 0.261072 0.257608 0.258698 0.247303 0.228345 0.262823 0.229695 0.231730 0.230237 0.231469 0.232082 0.234590 0.376218</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">O O O N N C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.230313 -0.225940 -0.046508 -0.112596 -0.193355 -0.022180 0.126712 0.406319 0.443252 0.180958 -0.078374 -0.124329 -0.148157 -0.140654 0.188956 -0.005533 -0.005698 0.005701 -0.002409 -0.009575 -0.006276</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.79333669e+00 3.45975250e-01 -3.95896483e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.98361061e+02 1.35096519e+00 2.05023761e+02 1.56214330e+01 7.11577023e+00 1.54879521e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-10.4585 -6.9340 -4.1099 -0.0006 -0.0005 -0.0004 18.2198 37.1699 42.0037</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="99">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="99">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="99">17.3153 37.1491 41.9943 52.5904 67.5735 85.2411 95.1279 139.5422 153.8367 215.6911 239.3611 241.0573 262.4313 299.6728 311.2086 335.1573 349.5975 398.9720 404.1134 466.9670 489.4549 494.6160 501.9742 518.2372 588.8872 601.1069 615.2478 616.4220 660.3705 669.1640 683.6421 700.8898 704.2738 706.5708 727.8974 770.6320 779.6305 851.6094 858.5917 860.3860 907.1964 927.5922 930.2017 952.1831 978.7769 983.2700 985.2254 990.2814 991.4067 999.5937 1000.5046 1021.9477 1029.2163 1040.2557 1066.2026 1089.7164 1101.8617 1114.8047 1173.6287 1175.8286 1180.5166 1192.2868 1196.9878 1204.8166 1221.2293 1296.7969 1316.5348 1318.4907 1326.0261 1348.0763 1359.5846 1377.8642 1382.5993 1412.0985 1434.6284 1438.0175 1463.6857 1479.4155 1482.6792 1590.5760 1594.0954 1608.5333 1610.8062 1638.5006 1716.0782 2998.9595 3121.2939 3124.4867 3128.1107 3131.9656 3136.8380 3143.3005 3148.6239 3153.4024 3156.7260 3167.9445 3168.6557 3532.3949 3600.9425</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="99">3.7945 6.1026 4.4612 5.1915 4.9265 6.4302 4.6839 8.5741 8.7378 4.7371 4.5935 2.6954 6.6747 5.5279 5.5600 6.6394 6.1740 2.7882 2.8366 2.4017 1.6656 1.5300 3.6352 2.1528 7.7210 7.5612 6.3820 6.4009 5.5047 5.3437 7.0015 1.7641 5.6547 1.8134 5.6530 2.0212 2.0977 1.2554 1.3112 4.4079 3.8488 1.6020 1.6486 2.2561 1.3983 1.7467 2.7225 5.9067 5.7837 1.3292 1.3392 2.9197 2.1735 2.4222 2.5619 1.6112 2.1196 2.6255 1.0965 1.0533 2.2521 1.3370 1.1392 3.8130 3.6045 1.7561 1.7840 1.8519 1.3715 1.4790 1.5946 6.9677 9.2029 1.3519 2.2193 2.2293 1.0966 2.1941 2.1824 6.0671 6.2901 6.0256 6.0108 11.0145 9.9494 1.0666 1.0991 1.0865 1.0848 1.0871 1.0879 1.0918 1.0922 1.0960 1.0961 1.1015 1.1014 1.0658 1.0800</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="99">0.0007 0.0050 0.0046 0.0085 0.0133 0.0275 0.0250 0.0984 0.1218 0.1298 0.1551 0.0923 0.2708 0.2925 0.3173 0.4394 0.4446 0.2615 0.2729 0.3086 0.2351 0.2205 0.5397 0.3406 1.5776 1.6097 1.4233 1.4330 1.4144 1.4098 1.9280 0.5106 1.6525 0.5334 1.7647 0.7072 0.7512 0.5364 0.5695 1.9225 1.8663 0.8122 0.8405 1.2052 0.7893 0.9950 1.5570 3.4128 3.3493 0.7825 0.7898 1.7965 1.3565 1.5443 1.7159 1.1273 1.5162 1.9225 0.8899 0.8580 1.8492 1.1198 0.9617 3.2611 3.1673 1.7399 1.8218 1.8968 1.4209 1.5836 1.7366 7.7939 10.3650 1.5883 2.6912 2.7162 1.3842 2.8293 2.8267 9.0436 9.4175 9.1857 9.1890 17.4224 17.2631 5.6518 6.3090 6.2491 6.2542 6.2826 6.3072 6.3558 6.3794 6.4214 6.4355 6.5132 6.5154 7.8358 8.2510</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="99">0.0837 0.4027 0.1457 2.1698 0.6614 0.0748 1.3526 3.9244 2.3651 0.3481 1.6596 5.1254 2.8847 0.4013 0.8417 27.3951 2.9671 0.0228 0.6170 46.3381 67.2533 158.6392 47.6176 80.3965 31.8027 36.2752 1.4395 1.8564 21.6680 2.8661 11.4802 42.3652 16.9839 58.9807 47.3492 33.7988 36.2005 0.1761 2.5717 9.7229 10.6196 1.9207 4.5583 51.1274 0.1252 37.8417 96.2179 4.3337 2.5669 0.0744 1.5519 4.7418 10.8801 4.0417 12.6232 5.6574 34.3226 57.8493 0.2997 0.0557 4.8621 4.0149 1.0720 11.0465 80.0888 57.0428 75.9050 111.2468 14.5060 58.3503 81.5961 0.2439 0.1935 40.3709 20.8540 7.0652 30.4183 14.8799 17.5678 0.8732 0.5867 5.2618 5.8585 399.1663 405.7363 47.1818 1.0648 3.4041 0.2846 0.0996 4.3725 13.7671 17.6587 27.1451 23.2046 21.9259 16.1930 14.1240 45.4853</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="35">8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H14N2O3/c19-11-18-14(20)16(17-15(18)21,12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,17,19H,11H2">
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            </molecule>
         </module>
      </module>
   </module>
</module>
