<?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-KIMIK2071</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000282107</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.5606"
                        y3="-1.01855"
                        z3="-1.76239"/>
                  <atom elementType="O"
                        id="a2"
                        x3="5.50742"
                        y3="1.13264"
                        z3="0.85536"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.82345"
                        y3="1.94211"
                        z3="-1.02964"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.1563"
                        y3="-1.45692"
                        z3="0.43929"/>
                  <atom elementType="N"
                        id="a5"
                        x3="4.7103"
                        y3="1.20013"
                        z3="-0.06734"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.06928"
                        y3="-2.2285"
                        z3="0.13905"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.28799"
                        y3="-1.33233"
                        z3="0.09581"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.23278"
                        y3="-1.36653"
                        z3="1.1324"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.46711"
                        y3="-0.46658"
                        z3="-0.99572"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.07561"
                        y3="-0.06886"
                        z3="-0.14815"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.88945"
                        y3="-0.8624"
                        z3="-0.59846"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.52323"
                        y3="0.3213"
                        z3="-0.01235"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.35563"
                        y3="-0.54044"
                        z3="1.08229"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.58361"
                        y3="0.36362"
                        z3="-1.05591"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.2098"
                        y3="1.25015"
                        z3="-0.6026"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.05349"
                        y3="-0.63854"
                        z3="0.6775"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.31837"
                        y3="2.00608"
                        z3="-0.21159"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.16225"
                        y3="0.12144"
                        z3="1.06017"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.29256"
                        y3="1.44307"
                        z3="0.61963"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.05544"
                        y3="-2.73869"
                        z3="-0.85343"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.17886"
                        y3="-3.0374"
                        z3="0.89598"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.30514"
                        y3="-1.19744"
                        z3="1.40847"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.09744"
                        y3="-2.0376"
                        z3="1.98015"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.71832"
                        y3="-0.44862"
                        z3="-1.79896"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.10357"
                        y3="-0.55568"
                        z3="1.88257"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.73768"
                        y3="1.04335"
                        z3="-1.90147"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.45593"
                        y3="1.67772"
                        z3="-1.2660"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.95911"
                        y3="-1.67231"
                        z3="1.00965"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.42557"
                        y3="3.03271"
                        z3="-0.56051"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.92752"
                        y3="-0.31783"
                        z3="1.69879"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.15764"
                        y3="2.0338"
                        z3="0.92081"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
               </bondArray>
               <formula concise="C14H12N2O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">244.1613999999999</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/C14H12N2O3/c17-14(12-4-2-1-3-5-12)15-10-11-6-8-13(9-7-11)16(18)19/h1-9,15H,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,18,15,16,8,9,13,14,6,7,10,12,11,4,5,1,2,3/E:(2,3)(4,5)(6,7)(8,9)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:31O1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s3;s4;s6;s7;s7;;s1s4s10;s5;s8s12;s9s12;s10;s10;s15;s16;s17s18;s6;s6;s4;s8;s9;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7281.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=000282107.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000282107</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">16 16 16 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">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 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="31">0 0 0 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">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="32">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 2 3 4 4 4 5 6 6 6 7 7 8 8 9 9 10 10 10 12 12 13 14 15 15 16 16 17 17 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">11 5 5 6 11 22 12 7 20 21 8 9 13 23 14 24 11 15 16 13 14 25 26 17 27 18 28 19 29 19 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.2195 1.2212 1.2204 1.479 1.4028 1.0143 1.478 1.5134 1.1229 1.1132 1.403 1.4047 1.3949 1.0897 1.3926 1.0983 1.4965 1.4015 1.4009 1.4032 1.4049 1.0955 1.0958 1.3976 1.0914 1.3976 1.0899 1.3989 1.0896 1.3992 1.0892 1.09</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">6 6 11 2 2 3 4 4 4 7 7 20 6 6 8 7 7 13 7 7 14 11 11 15 1 1 4 5 5 13 8 8 12 9 9 12 10 10 17 10 10 18 15 15 19 16 16 19 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">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 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">11 22 22 3 12 12 7 20 21 20 21 21 8 9 9 13 23 23 14 24 24 15 16 16 4 10 10 13 14 14 12 25 25 12 26 26 17 27 27 18 28 28 19 29 29 19 30 30 18 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">120.264 116.6815 121.4495 124.6712 117.5983 117.7305 111.3572 108.9306 108.8207 109.466 111.743 106.3655 120.4487 119.3325 120.2186 120.0734 120.4109 119.5156 120.2146 119.4374 120.3478 118.513 120.998 120.4631 120.7203 124.6682 114.6059 119.3486 119.4472 121.2042 119.2011 121.0048 119.7941 119.088 121.0548 119.8572 119.6209 119.9762 120.4001 119.605 120.3231 120.0668 120.0617 119.8729 120.0643 120.0858 119.908 120.0058 120.1574 119.9187 119.9232</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="72">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">11 11 11 22 22 22 6 6 22 22 2 2 3 3 4 4 20 20 21 21 6 6 9 9 6 6 8 8 7 7 23 23 7 7 24 24 15 15 16 16 11 11 16 16 11 11 15 15 5 5 14 14 5 5 13 13 10 10 27 27 10 10 28 28 15 15 29 29 16 16 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">6 6 6 6 6 6 11 11 11 11 12 12 12 12 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="72">7 20 21 7 20 21 1 10 1 10 13 14 13 14 8 9 8 9 8 9 13 23 13 23 14 24 14 24 12 25 12 25 12 26 12 26 1 4 1 4 17 27 17 27 18 28 18 28 8 25 8 25 9 26 9 26 19 29 19 29 19 30 19 30 18 31 18 31 17 31 17 31</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="72">87.5228 -33.3006 -148.8696 -78.2442 160.9324 45.3634 3.0699 -177.7482 168.1473 -12.6708 0.2377 -179.7657 -179.6727 0.3239 107.1086 -73.063 -132.3824 47.446 -14.821 165.0074 179.7775 -0.115 -0.0493 -179.9419 -179.8393 0.3104 -0.0105 -179.8608 0.1165 -179.9167 -179.99 -0.0232 0.0015 179.9235 179.8504 -0.2276 -53.0251 127.83 125.133 -54.0119 179.1057 -0.2844 0.9374 -178.4527 -178.8007 0.3747 -0.6785 178.497 179.8696 -0.0977 -0.127 179.9057 -179.9287 0.1483 0.0679 -179.8551 -0.5325 179.8526 178.855 -0.76 0.0147 179.7584 -179.1629 0.5808 -0.1253 -179.8238 179.489 -0.2096 0.3861 -179.9154 -179.3574 0.3412</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">165</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">186</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">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 9591 NPrTT= 49890 LenC2= 8138 LenP2D= 26558.</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= 214 RedAO= T EigKep= 5.82D-04 NBF= 214</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214</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 17 out of a maximum of 165</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="87">0.00020 0.00321 0.00367 0.00664 0.01044 0.01478 0.01607 0.01646 0.01783 0.02030 0.02063 0.02076 0.02088 0.02099 0.02103 0.02105 0.02107 0.02108 0.02116 0.02119 0.02121 0.02138 0.02148 0.02233 0.04635 0.05178 0.06579 0.09783 0.10102 0.13125 0.14735 0.15779 0.15980 0.15995 0.16000 0.16001 0.16002 0.16008 0.16068 0.16118 0.21569 0.21988 0.22001 0.22021 0.22356 0.22470 0.23244 0.23627 0.24136 0.24599 0.24774 0.25023 0.25028 0.27337 0.28533 0.31437 0.31738 0.32362 0.32946 0.33891 0.34096 0.34181 0.34520 0.34657 0.34816 0.34831 0.34859 0.34876 0.34925 0.36654 0.41514 0.41797 0.41850 0.42070 0.44917 0.45068 0.45141 0.45287 0.45356 0.45743 0.45955 0.46190 0.46962 0.48857 0.73381 0.94491 0.95035</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-9.81391436D-09.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00531124 0.00001241 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000755 0.00000058 0.00000058</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="155">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="155">2.40518 2.44175 2.44097 2.77695 2.63011 1.92840 2.80259 2.88124 2.09295 2.09093 2.67942 2.68476 2.66282 2.07153 2.65775 2.06918 2.84588 2.68074 2.68368 2.66666 2.67123 2.06562 2.06565 2.66413 2.06893 2.66831 2.07300 2.67417 2.06978 2.67256 2.06994 2.07030 2.12029 2.06831 2.09139 2.16382 2.05975 2.05961 1.98010 1.83806 1.91942 1.91804 1.92195 1.88230 2.10533 2.09749 2.08014 2.11053 2.08860 2.08405 2.10811 2.08182 2.09321 2.04654 2.15521 2.08124 2.11709 2.12999 2.03602 2.07676 2.07776 2.12867 2.06822 2.13050 2.08445 2.07068 2.12852 2.08398 2.10190 2.06149 2.11976 2.09920 2.11135 2.07183 2.09600 2.09229 2.09489 2.09662 2.09167 2.09484 2.09121 2.09721 2.09472 1.95000 -0.14831 -2.17207 -1.10550 3.07937 1.05561 -0.05138 3.10335 3.00300 -0.12545 0.00402 -3.13747 -3.13730 0.00440 2.31685 -0.84762 -1.91400 1.20471 0.15712 -3.00735 3.11762 -0.02430 -0.00132 3.13995 -3.11784 0.01331 0.00120 3.13235 0.00231 3.13978 -3.13896 -0.00149 -0.00208 3.13442 -3.13317 0.00334 -0.31836 2.80999 2.80199 -0.35285 3.14156 0.00817 0.02028 -3.11311 -3.13646 -0.03854 -0.01651 3.08140 3.13843 0.00085 -0.00327 -3.14085 -3.13854 0.00801 0.00316 -3.13348 -0.00835 3.13626 3.12476 -0.01382 0.00085 3.13201 -3.09805 0.03311 -0.00751 -3.13892 3.13106 -0.00035 0.01125 -3.14052 -3.11990 0.01152</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="155">0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00002 0.00000 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 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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="155">-0.00001 0.00000 0.00001 -0.00007 -0.00001 -0.00002 -0.00014 -0.00015 0.00006 0.00003 0.00008 -0.00006 -0.00004 -0.00002 -0.00002 0.00001 0.00003 0.00005 0.00001 0.00004 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00006 0.00013 -0.00001 0.00001 0.00000 -0.00008 -0.00017 0.00029 0.00020 -0.00011 -0.00012 -0.00019 0.00025 -0.00006 0.00004 -0.00004 -0.00001 0.00001 0.00003 -0.00004 -0.00004 0.00009 -0.00004 -0.00010 0.00005 0.00005 0.00005 0.00005 -0.00010 0.00002 -0.00001 -0.00001 0.00009 -0.00004 -0.00005 0.00002 -0.00009 0.00008 0.00002 0.00005 -0.00007 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00412 0.00403 0.00413 0.00299 0.00290 0.00300 0.00010 0.00014 0.00123 0.00127 -0.00035 -0.00043 -0.00028 -0.00035 0.00227 0.00225 0.00214 0.00211 0.00204 0.00201 0.00002 -0.00009 0.00004 -0.00007 0.00002 -0.00011 -0.00001 -0.00014 0.00000 -0.00012 0.00011 -0.00001 -0.00006 -0.00006 0.00006 0.00007 0.00082 0.00078 0.00098 0.00094 0.00012 0.00013 -0.00004 -0.00003 -0.00015 -0.00013 0.00001 0.00004 -0.00016 -0.00004 -0.00007 0.00004 0.00019 0.00018 0.00011 0.00010 0.00006 0.00005 0.00005 0.00004 0.00000 0.00007 -0.00003 0.00004 -0.00004 -0.00007 -0.00004 -0.00007 0.00002 0.00005 -0.00005 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="155">0.00000 -0.00001 -0.00001 0.00003 0.00002 0.00001 0.00003 0.00003 -0.00001 0.00001 0.00000 0.00003 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00006 0.00001 -0.00002 0.00001 -0.00006 -0.00007 -0.00001 0.00015 0.00006 -0.00008 -0.00001 0.00004 -0.00003 0.00001 -0.00001 0.00000 0.00003 0.00000 -0.00003 -0.00005 0.00005 0.00000 0.00009 -0.00009 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00006 -0.00005 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00116 0.00105 0.00119 0.00078 0.00068 0.00081 0.00009 0.00006 0.00047 0.00044 0.00001 0.00008 -0.00006 0.00000 -0.00045 -0.00049 -0.00048 -0.00051 -0.00045 -0.00048 -0.00005 0.00011 -0.00002 0.00014 0.00001 0.00031 -0.00002 0.00028 0.00001 0.00012 -0.00014 -0.00004 0.00006 0.00008 -0.00025 -0.00023 0.00057 0.00061 0.00057 0.00061 0.00003 -0.00008 0.00003 -0.00008 -0.00005 0.00010 -0.00005 0.00010 0.00010 -0.00001 0.00003 -0.00007 -0.00013 -0.00015 -0.00007 -0.00008 -0.00001 -0.00001 0.00010 0.00011 0.00005 0.00004 -0.00010 -0.00010 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00003 -0.00002 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="155">0.00000 -0.00001 0.00000 -0.00004 0.00001 -0.00001 -0.00011 -0.00012 0.00005 0.00004 0.00009 -0.00002 -0.00006 -0.00001 -0.00001 0.00001 0.00003 0.00004 -0.00001 0.00006 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00019 0.00001 -0.00001 0.00000 -0.00014 -0.00024 0.00028 0.00035 -0.00006 -0.00020 -0.00020 0.00029 -0.00009 0.00005 -0.00004 -0.00001 0.00004 0.00003 -0.00007 -0.00010 0.00014 -0.00004 -0.00001 -0.00004 0.00005 0.00006 0.00004 -0.00010 0.00004 -0.00003 -0.00001 0.00007 -0.00003 -0.00004 0.00002 -0.00010 0.00008 0.00002 0.00010 -0.00012 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00527 0.00509 0.00531 0.00377 0.00358 0.00381 0.00019 0.00020 0.00170 0.00171 -0.00034 -0.00036 -0.00034 -0.00035 0.00182 0.00176 0.00166 0.00160 0.00159 0.00154 -0.00002 0.00002 0.00003 0.00007 0.00003 0.00020 -0.00003 0.00014 0.00001 -0.00001 -0.00003 -0.00004 0.00000 0.00002 -0.00018 -0.00016 0.00139 0.00138 0.00156 0.00155 0.00015 0.00005 -0.00001 -0.00011 -0.00020 -0.00003 -0.00004 0.00014 -0.00006 -0.00004 -0.00004 -0.00003 0.00005 0.00003 0.00004 0.00002 0.00004 0.00004 0.00015 0.00014 0.00005 0.00011 -0.00013 -0.00007 -0.00004 -0.00006 -0.00003 -0.00006 -0.00001 0.00002 -0.00007 -0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="155">2.40518 2.44173 2.44097 2.77691 2.63012 1.92839 2.80248 2.88112 2.09300 2.09097 2.67950 2.68474 2.66276 2.07152 2.65774 2.06919 2.84591 2.68079 2.68367 2.66671 2.67122 2.06563 2.06566 2.66411 2.06893 2.66831 2.07301 2.67418 2.06979 2.67256 2.06994 2.07030 2.12029 2.06823 2.09157 2.16382 2.05974 2.05962 1.97996 1.83781 1.91970 1.91839 1.92190 1.88210 2.10513 2.09778 2.08005 2.11058 2.08856 2.08404 2.10815 2.08185 2.09314 2.04644 2.15535 2.08121 2.11708 2.12995 2.03607 2.07682 2.07779 2.12857 2.06826 2.13047 2.08445 2.07075 2.12849 2.08394 2.10192 2.06139 2.11984 2.09922 2.11146 2.07171 2.09600 2.09231 2.09488 2.09663 2.09167 2.09485 2.09120 2.09722 2.09472 1.95528 -0.14322 -2.16675 -1.10174 3.08295 1.05942 -0.05120 3.10355 3.00470 -0.12374 0.00368 -3.13782 -3.13764 0.00404 2.31867 -0.84586 -1.91235 1.20631 0.15871 -3.00582 3.11760 -0.02428 -0.00129 3.14001 -3.11781 0.01351 0.00117 3.13250 0.00232 3.13977 -3.13899 -0.00154 -0.00209 3.13444 -3.13335 0.00318 -0.31696 2.81137 2.80355 -0.35130 -3.14147 0.00822 0.02027 -3.11322 -3.13666 -0.03857 -0.01655 3.08154 3.13837 0.00081 -0.00331 -3.14088 -3.13848 0.00804 0.00320 -3.13346 -0.00831 3.13630 3.12491 -0.01367 0.00089 3.13212 -3.09818 0.03305 -0.00755 -3.13898 3.13103 -0.00040 0.01124 -3.14050 -3.11997 0.01148</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">0.000021 0.000005 0.019177 0.005311</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 NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-7.950704e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed on the basis of negligible forces.</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="32">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 2 3 4 4 4 5 6 6 6 7 7 8 8 9 9 10 10 10 12 12 13 14 15 15 16 16 17 17 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">11 5 5 6 11 22 12 7 20 21 8 9 13 23 14 24 11 15 16 13 14 25 26 17 27 18 28 19 29 19 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.2728 1.2921 1.2917 1.4695 1.3918 1.0205 1.4831 1.5247 1.1075 1.1065 1.4179 1.4207 1.4091 1.0962 1.4064 1.095 1.506 1.4186 1.4201 1.4111 1.4136 1.0931 1.0931 1.4098 1.0948 1.412 1.097 1.4151 1.0953 1.4143 1.0954 1.0956</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">6 6 11 2 2 3 4 4 4 7 7 20 6 6 8 7 7 13 7 7 14 11 11 15 1 1 4 5 5 13 8 8 12 9 9 12 10 10 17 10 10 18 15 15 19 16 16 19 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">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 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">11 22 22 3 12 12 7 20 21 20 21 21 8 9 9 13 23 23 14 24 24 15 16 16 4 10 10 13 14 14 12 25 25 12 26 26 17 27 27 18 28 28 19 29 29 19 30 30 18 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">121.4835 118.5054 119.8277 123.9777 118.0151 118.0072 113.4511 105.3129 109.9746 109.8959 110.1198 107.8478 120.6263 120.1775 119.1834 120.9247 119.6681 119.4072 120.7861 119.2793 119.932 117.2579 123.4847 119.2464 121.3005 122.0397 116.6554 118.9895 119.0466 121.9639 118.5004 122.0688 119.4304 118.6413 121.9551 119.403 120.4302 118.1146 121.4535 120.2751 120.9716 118.7071 120.092 119.8791 120.0286 120.1276 119.8441 120.0256 119.8176 120.1615 120.0184</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="71">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="71">11 11 11 22 22 22 6 6 22 22 2 2 3 3 4 4 20 20 21 21 6 6 9 9 6 6 8 8 7 7 23 23 7 7 24 24 15 15 16 16 11 11 16 16 11 11 15 15 5 5 14 14 5 5 13 13 10 10 27 27 10 10 28 28 15 15 29 29 16 16 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">6 6 6 6 6 6 11 11 11 11 12 12 12 12 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="71">7 20 21 7 20 21 1 10 1 10 13 14 13 14 8 9 8 9 8 9 13 23 13 23 14 24 14 24 12 25 12 25 12 26 12 26 1 4 1 4 17 27 17 27 18 28 18 28 8 25 8 25 9 26 9 26 19 29 19 29 19 30 19 30 18 31 18 31 17 31 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="71">111.7269 -8.4973 -124.4502 -63.3407 176.4351 60.4822 -2.9441 177.8089 172.0593 -7.1877 0.2304 -179.7636 -179.754 0.2519 132.746 -48.5649 -109.6643 69.0248 9.0023 -172.3086 178.6264 -1.3922 -0.0756 179.9058 -178.6391 0.7626 0.0689 179.4706 0.1325 179.896 -179.8489 -0.0855 -0.1193 179.5892 -179.5172 0.1913 -18.2405 161.0005 160.5422 -20.2168 -180.0017 0.4684 1.1619 -178.368 -179.7059 -2.2083 -0.9461 176.5514 179.8187 0.0489 -0.1873 -179.9572 -179.825 0.4589 0.1811 -179.535 -0.4786 179.6943 179.0353 -0.7917 0.0486 179.4509 -177.5051 1.8973 -0.4305 -179.8467 179.3963 -0.0199 0.6444 -179.9386 -178.7569</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="71">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.560602"
                                 y3="-1.018553"
                                 z3="-1.762387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.507418"
                                 y3="1.132635"
                                 z3="0.855364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.823453"
                                 y3="1.942105"
                                 z3="-1.029645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.156298"
                                 y3="-1.456918"
                                 z3="0.439293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="4.710305"
                                 y3="1.200125"
                                 z3="-0.067344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.069275"
                                 y3="-2.2285"
                                 z3="0.13905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.287992"
                                 y3="-1.332334"
                                 z3="0.095808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.232784"
                                 y3="-1.366529"
                                 z3="1.132398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.467108"
                                 y3="-0.466577"
                                 z3="-0.995722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.075613"
                                 y3="-0.068862"
                                 z3="-0.148145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.889446"
                                 y3="-0.862402"
                                 z3="-0.598459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.523225"
                                 y3="0.321303"
                                 z3="-0.012345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.355632"
                                 y3="-0.540441"
                                 z3="1.082287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.583614"
                                 y3="0.363615"
                                 z3="-1.055908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.209798"
                                 y3="1.250151"
                                 z3="-0.602595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.053494"
                                 y3="-0.638541"
                                 z3="0.677495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.31837"
                                 y3="2.006083"
                                 z3="-0.211589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.162247"
                                 y3="0.121437"
                                 z3="1.06017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.292556"
                                 y3="1.443073"
                                 z3="0.619632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.055441"
                                 y3="-2.738694"
                                 z3="-0.853431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.178857"
                                 y3="-3.037401"
                                 z3="0.895984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.305141"
                                 y3="-1.197435"
                                 z3="1.408467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.097441"
                                 y3="-2.037601"
                                 z3="1.98015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.718321"
                                 y3="-0.448617"
                                 z3="-1.798963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.103572"
                                 y3="-0.555678"
                                 z3="1.88257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.737678"
                                 y3="1.043353"
                                 z3="-1.901472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.45593"
                                 y3="1.677723"
                                 z3="-1.266004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.959111"
                                 y3="-1.672308"
                                 z3="1.009653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.425573"
                                 y3="3.03271"
                                 z3="-0.560514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.927516"
                                 y3="-0.317827"
                                 z3="1.698789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.157639"
                                 y3="2.033803"
                                 z3="0.920813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                        </bondArray>
                        <formula concise="C14H12N2O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">244.1613999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H12N2O3/c17-14(12-4-2-1-3-5-12)15-10-11-6-8-13(9-7-11)16(18)19/h1-9,15H,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,18,15,16,8,9,13,14,6,7,10,12,11,4,5,1,2,3/E:(2,3)(4,5)(6,7)(8,9)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:31O1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s3;s4;s6;s7;s7;;s1s4s10;s5;s8s12;s9s12;s10;s10;s15;s16;s17s18;s6;s6;s4;s8;s9;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8436148 0.1492713 0.1398808</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
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                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-128.2807 -104.6609 -110.4193</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-17.2131 -7.3622 -7.7444</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-13.8271 9.7927 4.0343 -17.2131 -7.3622 -7.7444</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-238.7319 1.5953 17.5270 -36.3152 -42.8965 40.5519 14.7986 -2.3355 9.1532 11.6382</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8715.4331 -1106.7661 -607.6911 -545.6743 -191.0592 -110.7489 49.2133 56.8428 27.0898 -1570.5714 -1475.7019 -287.9946 0.2390 54.9677 -29.8237</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 z3="-1.913845">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="6.054091"
                                 y3="0.386143"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 y3="2.101192"
                                 z3="-0.248012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 x3="-1.124509"
                                 y3="-1.208286"
                                 z3="0.279489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="N"
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                                 x3="5.068656"
                                 y3="0.937233"
                                 z3="0.308908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 y3="-2.007337"
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                              </property>
                           </atom>
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                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.437132"
                                 y3="2.002931"
                                 z3="0.800945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                        </bondArray>
                        <formula concise="C14H12N2O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">244.1613999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H12N2O3/c17-14(12-4-2-1-3-5-12)15-10-11-6-8-13(9-7-11)16(18)19/h1-9,15H,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,18,15,16,8,9,13,14,6,7,10,12,11,4,5,1,2,3/E:(2,3)(4,5)(6,7)(8,9)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:31O1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s3;s4;s6;s7;s7;;s1s4s10;s5;s8s12;s9s12;s10;s10;s15;s16;s17s18;s6;s6;s4;s8;s9;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 8.580547 0.000000 7.916708 2.281142 0.000000 2.323281 7.382894 7.094100 0.000000 7.600313 1.292117 1.291703 6.554343 0.000000 2.825975 6.527070 6.524809 1.469499 5.818761 0.000000 3.811382 5.032238 5.031735 2.503480 4.294282 1.524689 0.000000 5.153260 4.183737 4.803796 3.682140 3.779149 2.556894 1.417886 0.000000 3.847910 4.805751 4.183195 3.017862 3.780041 2.553598 1.420713 2.448123 0.000000 2.433436 9.396556 8.665869 2.466917 8.406279 3.845680 4.778236 6.067188 4.764392 0.000000 1.272769 8.366038 7.782576 1.391792 7.415841 2.496552 3.528737 4.851148 3.667535 1.505976 0.000000 6.217795 2.381017 2.380574 5.110940 1.483068 4.335708 2.811216 2.423735 2.425285 7.069834 6.011259 0.000000 6.227858 2.775469 3.651295 4.859224 2.493861 3.856518 2.459574 1.409103 2.834965 7.111335 5.960959 1.411133 0.000000 5.186534 3.654505 2.777582 4.369679 2.496661 3.851217 2.458020 2.832095 1.406423 6.024833 5.032777 1.413555 2.470096 0.000000 2.860751 10.275206 9.286604 3.719219 9.191433 4.977257 5.817451 7.182268 5.556738 1.418588 2.497448 7.926515 8.142282 6.735513 0.000000 3.710285 9.762544 9.187745 2.945462 8.859184 4.399719 5.309651 6.429207 5.452059 1.420141 2.577724 7.547011 7.476329 6.644182 2.449024 0.000000 4.263571 11.367440 10.299100 4.901745 10.272058 6.253671 7.063786 8.396617 6.762364 2.454750 3.806624 9.063471 9.320560 7.863675 1.409798 2.826674 0.000000 4.875097 10.910426 10.214347 4.346038 9.980043 5.806648 6.654814 7.765430 6.680000 2.456111 3.860899 8.737425 8.748422 7.789408 2.825216 1.412010 2.448047 0.000000 5.099947 11.660594 10.729534 5.156248 10.634437 6.604950 7.426731 8.654728 7.254460 2.837835 4.342319 9.430102 9.593118 8.337237 2.447575 2.449192 1.415108 1.414258 0.000000 2.297281 7.021312 6.901610 2.060511 6.269017 1.107542 2.168102 3.211444 2.918817 3.990070 2.497264 4.814411 4.433824 4.221769 4.909279 4.816679 6.272864 6.202209 6.825338 0.000000 3.640697 6.814619 7.147742 2.120042 6.290129 1.106473 2.170157 2.639779 3.460990 4.468479 3.242504 4.833104 4.045967 4.625891 5.705351 4.784750 6.918209 6.182761 7.124058 1.789446 0.000000 3.229579 7.382074 7.152285 1.020468 6.599902 2.152232 2.864522 3.848639 3.359235 2.619435 2.095546 5.214090 4.942334 4.565154 3.976773 2.604730 4.955787 3.943391 4.944800 2.985874 2.533078 0.000000 5.541539 4.840597 5.774027 3.962838 4.659887 2.760853 2.179619 1.096205 3.442138 6.425493 5.207985 3.418544 2.168903 3.928297 7.633218 6.672500 8.838875 8.026635 9.014337 3.420719 2.382937 4.094664 0.000000 3.127813 5.778699 4.846212 2.787910 4.664727 2.746784 2.176921 3.437852 1.094964 4.026461 3.030102 3.422350 3.929864 2.171125 4.634394 4.889672 5.842593 6.050234 6.459163 2.906146 3.810140 3.239617 4.343454 0.000000 7.245397 2.428312 3.971674 5.802428 2.689256 4.749453 3.461069 2.194530 3.927662 8.110814 6.965093 2.168402 1.093080 3.449533 9.186668 8.395384 10.352708 9.661093 10.568321 5.332058 4.752368 5.826701 2.527874 5.022598 0.000000 5.625541 3.975152 2.431505 5.076288 2.692382 4.742663 3.459663 3.924801 2.190932 6.386777 5.534808 2.170293 3.448950 1.093095 6.907889 7.066452 7.957302 8.099277 8.501012 5.020240 5.605093 5.263268 5.020987 2.531397 4.332807 0.000000 2.506178 10.217996 9.133210 3.996235 9.095547 5.032792 5.817188 7.223915 5.448102 2.162131 2.650650 7.853488 8.144110 6.602021 1.094829 3.430478 2.190202 3.919648 3.449273 4.748366 5.857279 4.475544 7.732359 4.449407 9.212871 6.708810 0.000000 4.061889 9.344846 9.012745 2.681619 8.551715 4.028243 4.945785 5.895703 5.319925 2.196265 2.833458 7.222523 6.983118 6.497139 3.451261 1.096984 3.922732 2.164526 3.433598 4.631637 4.204520 2.087349 6.012674 4.968633 7.821405 7.053387 4.344398 0.000000 4.916213 12.111628 10.899669 5.853824 10.969071 7.144894 7.912446 9.279367 7.499315 3.445469 4.671026 9.809558 10.158136 8.544706 2.173858 3.921948 1.095282 3.441183 2.180243 7.063073 7.862505 5.978738 9.769377 6.511989 11.212084 8.534104 2.526808 5.017890 0.000000 5.838165 11.346035 10.763410 5.014790 10.485003 6.440616 7.258002 8.248155 7.370892 3.447121 4.749319 9.274119 9.213964 8.427981 3.920487 2.175540 3.441315 1.095367 2.179514 6.951000 6.685943 4.445392 8.434375 6.844202 10.059969 8.773777 5.014805 2.484259 4.347338 0.000000 6.170626 12.596159 11.613139 6.229590 11.565508 7.685305 8.481609 9.690731 8.275378 3.933392 5.437731 10.404632 10.598519 9.307419 3.440609 3.441355 2.181897 2.179595 1.095558 7.920399 8.181889 5.962002 10.049382 7.474710 11.563090 9.418868 4.358762 4.334118 2.513674 2.510472 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9146290 0.1313188 0.1259994</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= 202 202 202 202 202 MxSgAt= 31 MxSgA2= 31.</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 9591 NPrTT= 49890 LenC2= 7991 LenP2D= 25992.</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= 214 RedAO= T EigKep= 5.65D-04 NBF= 214</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 204 204 204 204 204 MxSgAt= 31 MxSgA2= 31.</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">-874.248736911777</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.263675736058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014938824280</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-871.823429245957</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.440246490100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.438557667732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.615128421775</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.565233237887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.126675570154</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.424666965879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.140566272008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.639041101833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.214374135954</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.661646698822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022605596990</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.669819422058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008172723235</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.673488835269</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003669413211</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.673562197047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000073361778</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.673569562135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007365088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.673510104040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000059458095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.673489823664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000020280376</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.673513503097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023679433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.673514372999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000869901</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.673514391388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018390</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.673514448365</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000056977</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.673514470096</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021731</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.673514471007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000911</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.673514471080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.673514471106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</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">-874.673514471</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.715925086745e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.599126893800e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.573754331396e+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=269754163.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      158568 IEndB=      158568 NGot=   402653184 MDV=   137868102</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   137868102 LenY=   137821865</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=  23005 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">-1.95408367e+00 -9.28708783e-01 1.43382320e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="31">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="31">8 8 8 7 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015886585 -0.003789092 -0.069422784</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.061420065 -0.006875219 0.073471300</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006731655 0.057627183 -0.076892680</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001665138 -0.005476281 -0.006846549</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.054994142 -0.041393687 0.003119055</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004653271 -0.012915500 -0.005555575</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007016144 -0.011213266 0.002142328</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000079781 -0.002075198 0.002849904</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007115844 0.002291886 -0.010487037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009661213 -0.004223663 -0.003515281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010175717 -0.002390655 0.066460396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008471361 -0.006329986 0.000435217</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012914139 0.003571445 0.009348912</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006204283 0.010718855 -0.008208076</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003569819 0.005054916 -0.006868255</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000844437 -0.006991366 0.005694616</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000253528 0.009771875 -0.004284974</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007758446 -0.003926170 0.006122046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009478429 0.005751848 0.003873776</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002713202 0.007446647 0.009170183</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000097594 0.005273943 -0.001603802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005050007 0.003548517 0.004779659</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000904216 -0.003074767 0.002684690</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002012684 -0.001162651 0.001881806</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000052838 0.001059607 -0.001636759</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000888972 -0.000660811 0.001605398</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002148396 0.000140207 -0.001512544</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000799384 -0.003835478 0.000840148</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000378416 0.003789129 -0.000996267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003193787 -0.001740342 0.002265257</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003132341 0.002028069 0.001085893</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.076892680</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.019430922</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-874.696289583969</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.696327986171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038402202</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.696327950553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000035618</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.696327868278</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000082275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.696328086620</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000218341</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.696328204582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000117963</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.696328205471</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000888</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.696328205549</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.696328205550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-874.696328206</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.705443162759e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.537913831312e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.543761453865e+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=269754163.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      158568 IEndB=      158568 NGot=   402653184 MDV=   137868102</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   137868102 LenY=   137821865</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=  23005 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="214">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="214">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="214">-18.801216 -18.801070 -18.746505 -14.211977 -14.045878 -10.017009 -9.979498 -9.959271 -9.951742 -9.944030 -9.942406 -9.939951 -9.937772 -9.936183 -9.933177 -9.928008 -9.927691 -9.924502 -9.922671 -1.110155 -0.960354 -0.954750 -0.863448 -0.821739 -0.797047 -0.754570 -0.712253 -0.711239 -0.695212 -0.679744 -0.624244 -0.586479 -0.581829 -0.564331 -0.548147 -0.542477 -0.509088 -0.498535 -0.469488 -0.467868 -0.460013 -0.445912 -0.440036 -0.425930 -0.423677 -0.417678 -0.408848 -0.404398 -0.393103 -0.385110 -0.377868 -0.364172 -0.356027 -0.346527 -0.335713 -0.329992 -0.328174 -0.318282 -0.270944 -0.262681 -0.260116 -0.257786 -0.247835 -0.244994 -0.239261 -0.232787 -0.219448 -0.139784 -0.086507 -0.070513 -0.057607 -0.053598 -0.002550 0.039371 0.052139 0.067795 0.083743 0.088698 0.092372 0.093717 0.111429 0.118667 0.122511 0.127855 0.130876 0.137978 0.146617 0.150517 0.153496 0.155591 0.157308 0.185815 0.186738 0.193469 0.202184 0.206956 0.220990 0.232320 0.244275 0.252836 0.257683 0.265979 0.267193 0.272403 0.281845 0.295501 0.301875 0.302253 0.312212 0.317567 0.327750 0.328281 0.329324 0.331786 0.345690 0.351483 0.355177 0.357533 0.365706 0.371433 0.372975 0.379272 0.388176 0.390264 0.391303 0.394508 0.400741 0.406620 0.415790 0.428306 0.438983 0.449140 0.452796 0.471725 0.478736 0.485625 0.490859 0.511519 0.522233 0.529398 0.537809 0.557928 0.568419 0.591171 0.594539 0.607513 0.610032 0.614526 0.631493 0.647626 0.651055 0.672637 0.681656 0.689369 0.702066 0.725668 0.732177 0.744434 0.787322 0.799022 0.818640 0.823195 0.847350 0.852639 0.884685 0.889883 0.898661 0.904500 0.918754 0.942332 0.949988 0.969130 0.985437 1.016104 1.023041 1.025043 1.045631 1.074719 1.100448 1.113042 1.129316 1.162184 1.187348 1.222824 1.243765 1.250923 1.296020 1.366071 1.372856 1.435643 1.460458 1.473678 1.540912 1.710351 1.740429 22.248542 22.287000 22.481372 22.506426 22.535554 22.544785 22.573445 22.581653 22.625591 22.646254 22.659663 22.692255 22.746619 22.756004 31.340473 31.479703 41.447359 41.552025 41.557801</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="214">29.116786 29.116923 29.117531 22.046874 22.045537 15.957034 15.954728 15.957222 15.955407 15.954242 15.954175 15.954597 15.953863 15.954249 15.954885 15.955827 15.956159 15.955737 15.954509 2.496532 2.427618 2.819095 2.078767 1.600881 1.507923 1.782998 1.639110 1.646979 1.618920 1.777652 1.921934 1.507956 1.644029 1.494211 1.544212 1.632513 1.301823 1.910503 1.704062 1.453618 1.677507 1.575685 1.820339 1.530885 1.509340 1.386167 1.245726 1.383515 1.201106 1.399073 1.288253 1.966374 1.337034 1.326597 1.312128 1.320210 1.499924 1.439323 2.215933 1.400756 1.402635 2.382096 1.185664 1.273088 2.587679 1.943574 2.333925 2.441455 1.668452 1.401776 1.391030 1.832208 1.912354 1.398959 2.428965 1.796817 1.317784 1.643518 1.426297 2.039775 1.315122 1.325298 1.344179 1.268422 1.348538 1.416332 1.505355 1.704178 1.422862 1.749882 1.750670 1.741490 1.511517 1.503721 1.286094 1.872612 1.514630 1.406822 1.427189 1.343000 1.956741 1.479724 1.545299 1.509365 1.749122 1.737207 1.589030 1.758850 1.425400 1.365442 1.439669 1.828546 1.794686 2.018412 1.616993 1.533664 1.716840 2.106343 1.645797 1.596257 2.052481 1.854116 1.902275 1.861867 1.940086 1.840384 1.896358 1.855027 2.310387 2.194442 1.850018 1.977335 2.249335 1.738118 1.710189 2.237663 2.051372 2.013370 2.670678 2.064190 2.645208 2.253237 2.173821 2.556201 3.091258 3.443826 2.089585 2.507805 2.060015 2.038193 2.321124 2.626589 2.435804 2.367652 2.614247 2.416670 2.332492 2.358386 2.604173 2.364908 2.617081 2.336318 2.696336 2.493278 2.770191 2.866251 2.848934 2.788337 2.871851 2.884938 2.849765 2.946124 2.932777 3.002802 3.049678 2.905241 2.919632 2.840439 2.669891 2.683861 2.746316 2.647915 2.615317 2.761927 2.768960 2.828713 2.716720 3.253815 3.493986 2.968652 3.187356 3.276060 4.853537 5.161453 5.358448 57.410457 57.409303 57.408979 57.412866 57.406054 57.407112 57.401413 57.402721 57.385469 57.390511 57.396354 57.398646 57.383024 57.381131 80.066791 80.073977 105.851856 105.839109 105.843338</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.705443162759D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4442.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-25T06:48:10.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">O O O N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.233023 -0.189120 -0.185221 -0.363069 0.037809 -0.576099 0.511493 -0.402226 -0.323305 0.290181 0.144090 0.343453 -0.360953 -0.379522 -0.385662 -0.402614 -0.219645 -0.218354 -0.228975 0.259930 0.230980 0.311568 0.246625 0.297210 0.282649 0.284529 0.257883 0.258172 0.237801 0.236103 0.237313</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="62">-10.01701 -9.97950 -9.95927 -9.95174 -9.94403 -9.94241 -9.93995 -9.93777 -9.93618 -9.93318 -9.92801 -9.92769 -9.92450 -9.92267 -1.11015 -0.96035 -0.95475 -0.86345 -0.82174 -0.79705 -0.75457 -0.71225 -0.71124 -0.69521 -0.67974 -0.62424 -0.58648 -0.58183 -0.56433 -0.54815 -0.54248 -0.50909 -0.49853 -0.46949 -0.46787 -0.46001 -0.44591 -0.44004 -0.42593 -0.42368 -0.41768 -0.40885 -0.40440 -0.39310 -0.38511 -0.37787 -0.36417 -0.35603 -0.34653 -0.33571 -0.32999 -0.32817 -0.31828 -0.27094 -0.26268 -0.26012 -0.25779 -0.24784 -0.24499 -0.23926 -0.23279 -0.21945</array>
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                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="214">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="214">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  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="214">1.13252 0.85919 0.97165 0.86556 1.24814 1.08802 1.04016 0.43347 0.39576 0.23945 1.13276 0.85883 0.99116 0.93073 1.05655 1.21817 1.01100 0.29233 0.38857 0.33019 1.13276 0.85882 0.99145 0.93045 1.34313 0.90724 1.03509 0.44627 0.22006 0.34261 1.15916 0.83115 0.82193 0.71942 1.00825 1.10939 0.99154 0.22176 0.37326 0.15778 1.15967 0.83046 0.89544 0.64505 0.99125 0.96101 0.95470 0.16822 0.12653 0.24056 1.17424 0.81421 0.72595 0.70667 0.80290 0.87854 0.98303 0.04553 0.15561 0.24387 1.17445 0.81397 0.76268 0.39757 0.89453 0.88469 0.78694 -0.11815 -0.18709 0.06181 1.17438 0.81405 0.75033 0.57267 0.89824 0.90889 0.80892 0.07944 0.20625 0.21496 1.17438 0.81401 0.75145 0.57618 0.92406 0.88809 0.80392 0.13248 0.06335 0.20761 1.17436 0.81390 0.75301 0.47208 0.86083 0.82635 0.91715 0.03434 0.11094 -0.22928 1.17454 0.81401 0.79137 0.24243 0.86040 0.78162 0.84688 0.09808 0.15163 0.05879 1.17440 0.81401 0.76875 0.36606 0.80697 0.88922 0.87587 -0.06672 -0.10471 0.09762 1.17439 0.81404 0.75535 0.56498 0.93874 0.87701 0.79677 0.15431 0.08665 0.19073 1.17439 0.81403 0.75525 0.56595 0.89372 0.92727 0.79211 0.07603 0.17832 0.18430 1.17441 0.81401 0.75574 0.56475 0.85632 0.79818 0.94958 0.10270 0.14648 0.18683 1.17439 0.81403 0.75110 0.55721 0.87098 0.82583 0.91348 0.14850 0.21468 0.08442 1.17442 0.81415 0.75636 0.52729 0.86613 0.81720 0.92166 0.10702 0.19367 0.04323 1.17441 0.81414 0.75592 0.52199 0.86024 0.80937 0.93486 0.07642 0.14443 0.14329 1.17444 0.81416 0.75914 0.52607 0.87474 0.81068 0.90976 0.17822 0.19042 -0.01327 0.49903 0.22499 0.51331 0.25017 0.49574 0.19802 0.51425 0.24081 0.51229 0.22089 0.50663 0.20668 0.50645 0.20623 0.50968 0.21424 0.51733 0.26876 0.51505 0.24943 0.51536 0.25265 0.51506 0.24939</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="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">O O O N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.273912 -0.210279 -0.207870 -0.393641 0.027117 -0.530544 0.528606 -0.428126 -0.335513 0.266318 0.180261 0.378534 -0.352968 -0.361359 -0.349001 -0.354623 -0.221126 -0.235079 -0.224371 0.275985 0.236527 0.306232 0.244938 0.266825 0.286695 0.287318 0.276080 0.213910 0.235519 0.231994 0.235551</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">-2.15284561e+00 -6.48262548e-01 1.27851644e+00</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">-5.4720 -1.6477 3.2497</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.5740</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-134.0378 -108.0588 -108.7638</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-21.8648 -8.6222 -8.4754</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-17.0844 8.8947 8.1897 -21.8648 -8.6222 -8.4754</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-315.4498 -6.1842 9.5365 -10.1027 -9.4769 -2.0036 -10.6440 16.4265 5.7690 6.3932</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10317.9255 -1012.8955 -625.5905 -621.0413 -376.7160 33.1420 -6.6281 -207.4473 -12.4241 -1757.1545 -1553.9285 -269.8965 -44.9052 -23.4307 -2.8315</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">-874.6963282</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.843E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.154E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-12.7018054,6.6129937,6.0888116,-16.2559207,-6.4103583,-6.3012534</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H12N2O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-2.1528456 -0.6482625 1.2785164</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="-1.88927819"
                        y3="-1.16307063"
                        z3="-1.91384512">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000009836 0.000002138 -0.000013128</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000000033 -0.000010902 0.000003062</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000001080 -0.000000587 0.000003439</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000006603 0.000016785 0.000001367</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000017978 0.000009570 0.000014718</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000023436 -0.000019393 -0.000003834</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000027686 0.000000595 -0.000006730</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000001986 -0.000000304 0.000004666</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000005402 -0.000002770 0.000003343</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000005355 0.000005438 0.000004390</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000017549 0.000003971 -0.000004846</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000022044 -0.000014451 -0.000002655</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000005576 -0.000005213 0.000001002</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000008233 0.000001651 0.000005737</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000006644 0.000005429 -0.000000178</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000006070 -0.000008567 -0.000009653</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000007154 0.000005309 -0.000002176</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000003248 0.000003102 0.000003342</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000000948 0.000003257 0.000009655</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000013088 0.000011091 -0.000003964</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000001188 -0.000004725 -0.000014969</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000000234 -0.000008315 -0.000000903</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000001205 -0.000006876 -0.000009385</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000001614 0.000004711 -0.000000377</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000001749 -0.000008162 -0.000003264</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000000216 0.000000155 0.000005056</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000003053 0.000009764 -0.000000017</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000001673 0.000001659 0.000004764</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000001044 0.000009351 0.000004901</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000000803 -0.000005393 0.000002506</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000000240 0.000001682 0.000004130</array>
                     </property>
                  </atom>
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                        id="a2"
                        x3="6.054091"
                        y3="0.38614336"
                        z3="0.93722656"/>
                  <atom elementType="O"
                        id="a3"
                        x3="5.12811886"
                        y3="2.1011922"
                        z3="-0.24801217"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.12450906"
                        y3="-1.20828586"
                        z3="0.27948938"/>
                  <atom elementType="N"
                        id="a5"
                        x3="5.06865579"
                        y3="0.93723286"
                        z3="0.30890849"/>
                  <atom elementType="C"
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                        x3="0.06302478"
                        y3="-2.00733722"
                        z3="-0.05323723"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.36939818"
                        y3="-1.22963103"
                        z3="0.0618151"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.48270711"
                        y3="-1.78432543"
                        z3="0.74244531"/>
                  <atom elementType="C"
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                        x3="1.49271218"
                        y3="0.05214309"
                        z3="-0.53841375"/>
                  <atom elementType="C"
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                        x3="-3.25930071"
                        y3="-0.07773698"
                        z3="-0.22071207"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.05772562"
                        y3="-0.85452464"
                        z3="-0.69058492"/>
                  <atom elementType="C"
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                        x3="3.79163923"
                        y3="0.18810454"
                        z3="0.22214958"/>
                  <atom elementType="C"
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                        x3="3.70205801"
                        y3="-1.08327992"
                        z3="0.82783398"/>
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                        id="a14"
                        x3="2.70083618"
                        y3="0.76838708"
                        z3="-0.4645507"/>
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                        x3="-3.99312147"
                        y3="0.63933702"
                        z3="-1.20035705"/>
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                        z3="1.13015904"/>
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                        x3="-5.12958469"
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                        id="a18"
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                        z3="1.49509411"/>
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                        id="a19"
                        x3="-5.55268026"
                        y3="1.42276553"
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                        id="a20"
                        x3="-0.08923108"
                        y3="-2.33565671"
                        z3="-1.09998208"/>
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                        x3="0.10089913"
                        y3="-2.91135724"
                        z3="0.58362624"/>
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                        x3="-1.21828788"
                        y3="-0.84759473"
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                        x3="2.39587268"
                        y3="-2.77210292"
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                        x3="0.63669029"
                        y3="0.47822625"
                        z3="-1.07191616"/>
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                        x3="4.57139692"
                        y3="-1.49232621"
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                        x3="2.81888254"
                        y3="1.75274732"
                        z3="-0.92493764"/>
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                        x3="-3.65523782"
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                        z3="-2.24032424"/>
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                        x3="-3.18399139"
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                        x3="-5.6865587"
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                        z3="-1.59731349"/>
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                        id="a30"
                        x3="-5.17407191"
                        y3="0.7023502"
                        z3="2.53750408"/>
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                        id="a31"
                        x3="-6.43713207"
                        y3="2.00293127"
                        z3="0.80094498"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">244.1613999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H12N2O3/c17-14(12-4-2-1-3-5-12)15-10-11-6-8-13(9-7-11)16(18)19/h1-9,15H,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,18,15,16,8,9,13,14,6,7,10,12,11,4,5,1,2,3/E:(2,3)(4,5)(6,7)(8,9)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:31O1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s3;s4;s6;s7;s7;;s1s4s10;s5;s8s12;s9s12;s10;s10;s15;s16;s17s18;s6;s6;s4;s8;s9;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2071</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000282107</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">87</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H12N2O3)]</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="-1.88928"
                        y3="-1.16307"
                        z3="-1.91385"/>
                  <atom elementType="O"
                        id="a2"
                        x3="6.05409"
                        y3="0.38614"
                        z3="0.93723"/>
                  <atom elementType="O"
                        id="a3"
                        x3="5.12812"
                        y3="2.10119"
                        z3="-0.24801"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.12451"
                        y3="-1.20829"
                        z3="0.27949"/>
                  <atom elementType="N"
                        id="a5"
                        x3="5.06866"
                        y3="0.93723"
                        z3="0.30891"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.06303"
                        y3="-2.00734"
                        z3="-0.05324"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.3694"
                        y3="-1.22963"
                        z3="0.06182"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.48271"
                        y3="-1.78433"
                        z3="0.74245"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.49271"
                        y3="0.05214"
                        z3="-0.53841"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.2593"
                        y3="-0.07774"
                        z3="-0.22071"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.05773"
                        y3="-0.85453"
                        z3="-0.69059"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.79164"
                        y3="0.18811"
                        z3="0.22215"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.70206"
                        y3="-1.08328"
                        z3="0.82783"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.70084"
                        y3="0.76839"
                        z3="-0.46455"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.99312"
                        y3="0.63934"
                        z3="-1.20036"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.69669"
                        y3="-0.05243"
                        z3="1.13016"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.12959"
                        y3="1.3890"
                        z3="-0.83432"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.83768"
                        y3="0.69505"
                        z3="1.49509"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.55268"
                        y3="1.42277"
                        z3="0.51564"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.08923"
                        y3="-2.33566"
                        z3="-1.09998"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.1009"
                        y3="-2.91136"
                        z3="0.58363"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.21829"
                        y3="-0.8476"
                        z3="1.22947"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.39587"
                        y3="-2.7721"
                        z3="1.2098"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.63669"
                        y3="0.47823"
                        z3="-1.07192"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.5714"
                        y3="-1.49233"
                        z3="1.34914"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.81888"
                        y3="1.75275"
                        z3="-0.92494"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.65524"
                        y3="0.58499"
                        z3="-2.24032"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.18399"
                        y3="-0.64136"
                        z3="1.90066"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.68656"
                        y3="1.94331"
                        z3="-1.59731"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.17407"
                        y3="0.70235"
                        z3="2.5375"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.43713"
                        y3="2.00293"
                        z3="0.80095"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
               </bondArray>
               <formula concise="C14H12N2O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">244.1613999999999</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/C14H12N2O3/c17-14(12-4-2-1-3-5-12)15-10-11-6-8-13(9-7-11)16(18)19/h1-9,15H,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,18,15,16,8,9,13,14,6,7,10,12,11,4,5,1,2,3/E:(2,3)(4,5)(6,7)(8,9)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:31O1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s3;s4;s6;s7;s7;;s1s4s10;s5;s8s12;s9s12;s10;s10;s15;s16;s17s18;s6;s6;s4;s8;s9;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8177.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=000282107-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000282107</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">16 16 16 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">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 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="31">0 0 0 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">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">0.000147 0.000026 0.033011 0.012557</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">-9.661264e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1248.9117412231</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">214</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">504</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">214</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">67</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">67</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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="-1.889278"
                                 y3="-1.163071"
                                 z3="-1.913845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="6.054091"
                                 y3="0.386143"
                                 z3="0.937227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.128119"
                                 y3="2.101192"
                                 z3="-0.248012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.124509"
                                 y3="-1.208286"
                                 z3="0.279489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="5.068656"
                                 y3="0.937233"
                                 z3="0.308908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.063025"
                                 y3="-2.007337"
                                 z3="-0.053237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.369398"
                                 y3="-1.229631"
                                 z3="0.061815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.482707"
                                 y3="-1.784325"
                                 z3="0.742445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.492712"
                                 y3="0.052143"
                                 z3="-0.538414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.259301"
                                 y3="-0.077737"
                                 z3="-0.220712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.057726"
                                 y3="-0.854525"
                                 z3="-0.690585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.791639"
                                 y3="0.188105"
                                 z3="0.22215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.702058"
                                 y3="-1.08328"
                                 z3="0.827834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.700836"
                                 y3="0.768387"
                                 z3="-0.464551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.993121"
                                 y3="0.639337"
                                 z3="-1.200357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.696688"
                                 y3="-0.052429"
                                 z3="1.130159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.129585"
                                 y3="1.389002"
                                 z3="-0.834318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.837684"
                                 y3="0.695048"
                                 z3="1.495094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.55268"
                                 y3="1.422766"
                                 z3="0.515639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.089231"
                                 y3="-2.335657"
                                 z3="-1.099982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.100899"
                                 y3="-2.911357"
                                 z3="0.583626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.218288"
                                 y3="-0.847595"
                                 z3="1.229469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.395873"
                                 y3="-2.772103"
                                 z3="1.2098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.63669"
                                 y3="0.478226"
                                 z3="-1.071916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.571397"
                                 y3="-1.492326"
                                 z3="1.349136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.818883"
                                 y3="1.752747"
                                 z3="-0.924938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.655238"
                                 y3="0.584993"
                                 z3="-2.240324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.183991"
                                 y3="-0.641359"
                                 z3="1.900664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.686559"
                                 y3="1.943313"
                                 z3="-1.597313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.174072"
                                 y3="0.70235"
                                 z3="2.537504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.437132"
                                 y3="2.002931"
                                 z3="0.800945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                        </bondArray>
                        <formula concise="C14H12N2O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">244.1613999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H12N2O3/c17-14(12-4-2-1-3-5-12)15-10-11-6-8-13(9-7-11)16(18)19/h1-9,15H,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,18,15,16,8,9,13,14,6,7,10,12,11,4,5,1,2,3/E:(2,3)(4,5)(6,7)(8,9)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:31O1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s3;s4;s6;s7;s7;;s1s4s10;s5;s8s12;s9s12;s10;s10;s15;s16;s17s18;s6;s6;s4;s8;s9;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 8.580547 0.000000 7.916708 2.281142 0.000000 2.323280 7.382894 7.094100 0.000000 7.600313 1.292117 1.291703 6.554343 0.000000 2.825975 6.527070 6.524808 1.469499 5.818761 0.000000 3.811382 5.032238 5.031735 2.503480 4.294283 1.524688 0.000000 5.153260 4.183737 4.803796 3.682140 3.779149 2.556894 1.417886 0.000000 3.847910 4.805752 4.183195 3.017862 3.780042 2.553597 1.420713 2.448123 0.000000 2.433436 9.396557 8.665869 2.466917 8.406279 3.845680 4.778236 6.067188 4.764392 0.000000 1.272769 8.366039 7.782577 1.391792 7.415841 2.496552 3.528738 4.851148 3.667535 1.505976 0.000000 6.217795 2.381017 2.380574 5.110940 1.483068 4.335708 2.811216 2.423735 2.425285 7.069834 6.011259 0.000000 6.227857 2.775469 3.651295 4.859224 2.493862 3.856518 2.459574 1.409103 2.834965 7.111335 5.960959 1.411133 0.000000 5.186533 3.654506 2.777582 4.369679 2.496662 3.851217 2.458020 2.832094 1.406423 6.024833 5.032777 1.413555 2.470096 0.000000 2.860751 10.275205 9.286603 3.719219 9.191432 4.977257 5.817450 7.182267 5.556737 1.418588 2.497448 7.926514 8.142281 6.735512 0.000000 3.710285 9.762544 9.187745 2.945463 8.859184 4.399720 5.309651 6.429207 5.452059 1.420141 2.577724 7.547011 7.476329 6.644182 2.449024 0.000000 4.263572 11.367441 10.299100 4.901745 10.272058 6.253671 7.063786 8.396617 6.762364 2.454750 3.806625 9.063472 9.320560 7.863675 1.409799 2.826674 0.000000 4.875097 10.910426 10.214347 4.346038 9.980043 5.806648 6.654814 7.765430 6.680000 2.456111 3.860898 8.737425 8.748422 7.789408 2.825216 1.412010 2.448048 0.000000 5.099947 11.660594 10.729534 5.156249 10.634437 6.604950 7.426731 8.654728 7.254460 2.837835 4.342319 9.430102 9.593118 8.337236 2.447576 2.449192 1.415109 1.414258 0.000000 2.297281 7.021312 6.901610 2.060511 6.269017 1.107543 2.168102 3.211443 2.918817 3.990070 2.497265 4.814412 4.433824 4.221769 4.909279 4.816680 6.272865 6.202209 6.825339 0.000000 3.640696 6.814619 7.147742 2.120041 6.290129 1.106472 2.170156 2.639779 3.460990 4.468479 3.242504 4.833104 4.045967 4.625891 5.705350 4.784750 6.918209 6.182761 7.124058 1.789446 0.000000 3.229578 7.382074 7.152285 1.020468 6.599902 2.152231 2.864522 3.848639 3.359235 2.619435 2.095546 5.214090 4.942334 4.565154 3.976772 2.604730 4.955787 3.943391 4.944800 2.985873 2.533077 0.000000 5.541540 4.840596 5.774027 3.962839 4.659887 2.760853 2.179619 1.096205 3.442138 6.425493 5.207985 3.418545 2.168903 3.928298 7.633218 6.672501 8.838876 8.026635 9.014337 3.420719 2.382938 4.094665 0.000000 3.127813 5.778700 4.846212 2.787910 4.664728 2.746784 2.176920 3.437851 1.094963 4.026461 3.030102 3.422350 3.929864 2.171125 4.634394 4.889672 5.842593 6.050233 6.459163 2.906146 3.810140 3.239617 4.343454 0.000000 7.245397 2.428311 3.971674 5.802428 2.689256 4.749453 3.461069 2.194530 3.927662 8.110815 6.965093 2.168402 1.093080 3.449534 9.186668 8.395385 10.352709 9.661093 10.568321 5.332058 4.752369 5.826702 2.527874 5.022598 0.000000 5.625541 3.975152 2.431504 5.076288 2.692381 4.742663 3.459663 3.924800 2.190932 6.386777 5.534808 2.170293 3.448950 1.093095 6.907889 7.066452 7.957303 8.099278 8.501013 5.020241 5.605093 5.263269 5.020987 2.531397 4.332807 0.000000 2.506179 10.217996 9.133210 3.996235 9.095547 5.032793 5.817188 7.223915 5.448102 2.162131 2.650650 7.853488 8.144110 6.602021 1.094829 3.430478 2.190201 3.919648 3.449273 4.748366 5.857279 4.475544 7.732360 4.449407 9.212871 6.708810 0.000000 4.061889 9.344845 9.012745 2.681619 8.551715 4.028243 4.945784 5.895703 5.319925 2.196264 2.833458 7.222523 6.983117 6.497139 3.451261 1.096984 3.922732 2.164526 3.433598 4.631637 4.204519 2.087349 6.012674 4.968632 7.821405 7.053387 4.344398 0.000000 4.916214 12.111628 10.899670 5.853825 10.969071 7.144895 7.912446 9.279367 7.499315 3.445469 4.671026 9.809559 10.158136 8.544706 2.173858 3.921948 1.095282 3.441182 2.180243 7.063073 7.862505 5.978738 9.769378 6.511989 11.212084 8.534105 2.526809 5.017890 0.000000 5.838165 11.346035 10.763410 5.014790 10.485003 6.440615 7.258002 8.248155 7.370892 3.447120 4.749319 9.274119 9.213964 8.427981 3.920487 2.175540 3.441316 1.095367 2.179514 6.951000 6.685943 4.445392 8.434375 6.844202 10.059970 8.773777 5.014805 2.484259 4.347338 0.000000 6.170626 12.596159 11.613139 6.229590 11.565508 7.685305 8.481608 9.690731 8.275378 3.933392 5.437731 10.404631 10.598519 9.307418 3.440609 3.441354 2.181897 2.179595 1.095558 7.920399 8.181889 5.962002 10.049383 7.474710 11.563090 9.418868 4.358761 4.334118 2.513674 2.510472 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H12N2O3</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="2.021322"
                                 y3="1.02901"
                                 z3="-1.92045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-6.008747"
                                 y3="-0.483996"
                                 z3="0.697678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.008294"
                                 y3="-2.25167"
                                 z3="-0.340604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.165694"
                                 y3="1.194913"
                                 z3="0.233154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-4.989793"
                                 y3="-1.054893"
                                 z3="0.145068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.019122"
                                 y3="1.950761"
                                 z3="-0.196183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.317081"
                                 y3="1.158391"
                                 z3="-0.086068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.466007"
                                 y3="1.73381"
                                 z3="0.513317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.395771"
                                 y3="-0.159754"
                                 z3="-0.610212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.336443"
                                 y3="0.074091"
                                 z3="-0.109318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.143625"
                                 y3="0.799066"
                                 z3="-0.674613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.721897"
                                 y3="-0.289832"
                                 z3="0.063754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.676974"
                                 y3="1.017678"
                                 z3="0.592617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.594811"
                                 y3="-0.89156"
                                 z3="-0.54101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.121131"
                                 y3="-0.68847"
                                 z3="-1.012178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.717797"
                                 y3="0.139426"
                                 z3="1.257101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.25279"
                                 y3="-1.393903"
                                 z3="-0.554745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.853996"
                                 y3="-0.56381"
                                 z3="1.713481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.620033"
                                 y3="-1.337318"
                                 z3="0.810709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.171346"
                                 y3="2.216977"
                                 z3="-1.254248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.097197"
                                 y3="2.891293"
                                 z3="0.381386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.225527"
                                 y3="0.89485"
                                 z3="1.206671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.413753"
                                 y3="2.749765"
                                 z3="0.921693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.511948"
                                 y3="-0.602396"
                                 z3="-1.081242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.573334"
                                 y3="1.442333"
                                 z3="1.051999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.678589"
                                 y3="-1.904233"
                                 z3="-0.943911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.825853"
                                 y3="-0.703999"
                                 z3="-2.066322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.164647"
                                 y3="0.765231"
                                 z3="1.968274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.849333"
                                 y3="-1.98391"
                                 z3="-1.258783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.146959"
                                 y3="-0.501212"
                                 z3="2.767086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.500678"
                                 y3="-1.883039"
                                 z3="1.166939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                        </bondArray>
                        <formula concise="C14H12N2O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">244.1613999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H12N2O3/c17-14(12-4-2-1-3-5-12)15-10-11-6-8-13(9-7-11)16(18)19/h1-9,15H,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,18,15,16,8,9,13,14,6,7,10,12,11,4,5,1,2,3/E:(2,3)(4,5)(6,7)(8,9)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:31O1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s3;s4;s6;s7;s7;;s1s4s10;s5;s8s12;s9s12;s10;s10;s15;s16;s17s18;s6;s6;s4;s8;s9;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9146290 0.1313188 0.1259994</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 9591 NPrTT= 49890 LenC2= 7991 LenP2D= 25992.</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= 214 RedAO= T EigKep= 5.65D-04 NBF= 214</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 204 204 204 204 204 MxSgAt= 31 MxSgA2= 31.</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">-874.254241297063</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.272556385267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018315088204</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-871.992031840687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.280524544580</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.437283288364</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.445251447677</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.552891884180</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.115608595816</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.498290046913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.054601837267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.615220086271</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.116930039359</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.595559817225</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.019660269046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.646692461184</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.051132643958</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.695700822886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.049008361702</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.696172168114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000471345228</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.696276098552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000103930437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.696281964850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005866299</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.696341377260</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000059412409</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.696338827591</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002549669</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.696341992189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003164599</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.696341990234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000001956</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.696342028500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000038266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.696342054500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.696342060107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005607</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.696342060210</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.696342060225</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</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">-874.696342060</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.705441984091e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.537913555610e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.543761273917e+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=269754515.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      158920 IEndB=      158920 NGot=   402653184 MDV=   137867750</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   137867750 LenY=   137821513</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=  23005 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=    31.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     32 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=1111111111111111111111111111111</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= 402652656 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=269604948.</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= 23005 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 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 0 Test12= 1.03D-14 1.04D-09 XBig12= 5.99D+02 1.08D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 93 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 1 Test12= 1.03D-14 1.04D-09 XBig12= 2.97D+02 4.95D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 2 Test12= 1.03D-14 1.04D-09 XBig12= 1.08D+00 1.27D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 3 Test12= 1.03D-14 1.04D-09 XBig12= 1.39D-03 3.59D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 4 Test12= 1.03D-14 1.04D-09 XBig12= 2.18D-07 3.84D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">17 vectors produced by pass 5 Test12= 1.03D-14 1.04D-09 XBig12= 1.46D-11 6.79D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.03D-14 1.04D-09 XBig12= 5.42D-15 1.04D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 473 with 96 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 183.59 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">263.650 -15.306 151.217 -9.585 18.848 135.901</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">443.299 -47.051 338.983 -45.813 74.453 312.018</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">PT1849.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-25T06:56:01.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="67">-18.80122 -18.80107 -18.74651 -14.21198 -14.04587 -10.01701 -9.97950 -9.95927 -9.95175 -9.94403 -9.94241 -9.93996 -9.93777 -9.93618 -9.93318 -9.92801 -9.92770 -9.92451 -9.92267 -1.11016 -0.96035 -0.95475 -0.86345 -0.82174 -0.79705 -0.75457 -0.71225 -0.71124 -0.69521 -0.67974 -0.62424 -0.58648 -0.58183 -0.56433 -0.54815 -0.54248 -0.50909 -0.49853 -0.46949 -0.46787 -0.46001 -0.44591 -0.44004 -0.42593 -0.42368 -0.41768 -0.40885 -0.40440 -0.39310 -0.38511 -0.37787 -0.36417 -0.35603 -0.34653 -0.33572 -0.33000 -0.32818 -0.31828 -0.27094 -0.26268 -0.26012 -0.25779 -0.24784 -0.24499 -0.23926 -0.23279 -0.21945</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="147">-0.13979 -0.08651 -0.07052 -0.05761 -0.05360 -0.00255 0.03937 0.05214 0.06779 0.08374 0.08869 0.09236 0.09372 0.11143 0.11866 0.12251 0.12785 0.13089 0.13798 0.14662 0.15051 0.15350 0.15559 0.15731 0.18582 0.18674 0.19346 0.20219 0.20695 0.22098 0.23231 0.24426 0.25280 0.25768 0.26596 0.26719 0.27239 0.28183 0.29550 0.30183 0.30225 0.31223 0.31756 0.32774 0.32826 0.32932 0.33178 0.34568 0.35146 0.35517 0.35753 0.36572 0.37138 0.37297 0.37926 0.38817 0.39025 0.39129 0.39450 0.40072 0.40659 0.41579 0.42830 0.43897 0.44914 0.45279 0.47172 0.47871 0.48561 0.49085 0.51151 0.52222 0.52940 0.53781 0.55793 0.56841 0.59117 0.59453 0.60751 0.61003 0.61452 0.63156 0.64762 0.65107 0.67264 0.68165 0.68938 0.70207 0.72566 0.73217 0.74443 0.78732 0.79900 0.81864 0.82320 0.84735 0.85264 0.88468 0.88988 0.89866 0.90450 0.91875 0.94233 0.94998 0.96911 0.98543 1.01610 1.02311 1.02502 1.04562 1.07470 1.10044 1.11304 1.12931 1.16219 1.18734 1.22283 1.24376 1.25091 1.29600 1.36606 1.37286 1.43564 1.46044 1.47365 1.54091 1.71035 1.74043 22.24854 22.28700 22.48137 22.50642 22.53555 22.54478 22.57344 22.58165 22.62559 22.64625 22.65966 22.69225 22.74662 22.75600 31.34047 31.47971 41.44736 41.55202 41.55780</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="31">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="31">O O O N N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="31">-0.273889 -0.210275 -0.207874 -0.393637 0.027115 -0.530518 0.528525 -0.428055 -0.335535 0.266222 0.180206 0.378551 -0.353074 -0.361281 -0.349057 -0.354491 -0.221061 -0.235092 -0.224377 0.275994 0.236522 0.306228 0.244932 0.266837 0.286723 0.287313 0.276099 0.213896 0.235493 0.232007 0.235554</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">O O O N N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.273889 -0.210275 -0.207874 -0.087409 0.027115 -0.018002 0.528525 -0.183122 -0.068698 0.266222 0.180206 0.378551 -0.066351 -0.073968 -0.072958 -0.140595 0.014432 -0.003085 0.011177</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">2.08779914e+00 7.63657226e-01 1.32186135e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.63649908e+02 -1.53064256e+01 1.51216961e+02 -9.58505094e+00 1.88476828e+01 1.35900901e+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">-6.8058 -0.0005 0.0002 0.0004 3.0008 6.1799 12.8788 25.2444 27.3648</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="87">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="87">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="87">11.5464 25.1304 27.1552 48.9271 68.2682 90.5765 134.2342 158.6542 178.2874 235.0091 266.0803 290.6465 325.0367 370.3595 401.8669 408.3837 417.4236 424.7983 478.5555 503.5419 541.7819 573.6155 614.6911 623.4526 628.8815 659.0347 672.4262 688.1936 703.1388 730.3578 764.6148 792.5263 798.2558 825.2477 852.5334 855.0814 859.4811 936.5296 976.9341 985.7126 988.2262 990.6453 996.6331 1006.4035 1007.9031 1025.3894 1042.4778 1085.5328 1092.2969 1112.7172 1143.1443 1174.8144 1181.7187 1191.5016 1212.0004 1222.1102 1238.9668 1268.6903 1302.2341 1317.5715 1347.3408 1369.1148 1385.7087 1403.8968 1421.5688 1433.4513 1454.3799 1469.6571 1481.5451 1496.7269 1571.4668 1597.5411 1605.0920 1609.3062 1611.4560 2986.4086 3042.0138 3118.9758 3134.0842 3136.7042 3147.0462 3153.0082 3159.7509 3171.3105 3182.2560 3184.8720 3562.1618</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="87">5.1151 6.2024 6.1109 5.8663 7.0743 6.7351 4.7998 4.6073 7.1986 6.0753 5.1807 6.3544 3.4057 5.2937 2.8227 2.8826 5.8460 3.4417 3.8343 7.1468 3.2736 1.3385 6.2304 5.9998 5.3161 5.8231 4.5012 4.9262 1.5460 4.5876 6.0609 2.5292 4.1094 4.3066 1.2643 1.2514 1.6367 1.4364 2.2108 1.4358 2.0796 3.0465 1.4251 2.9084 1.3463 2.3163 2.7981 1.5954 3.2952 1.3263 2.9687 1.0586 1.3375 1.1412 2.6409 5.9159 1.2459 2.2321 1.3135 1.3289 1.6932 4.5096 9.1582 7.0350 2.9737 2.2054 1.1680 1.9312 2.3036 2.1416 6.2075 7.6166 6.5745 6.1734 6.0501 1.0587 1.1022 1.0874 1.0871 1.0904 1.0919 1.0903 1.0957 1.1008 1.0943 1.0957 1.0775</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="87">0.0004 0.0023 0.0027 0.0083 0.0194 0.0326 0.0510 0.0683 0.1348 0.1977 0.2161 0.3163 0.2120 0.4278 0.2686 0.2833 0.6002 0.3659 0.5174 1.0677 0.5661 0.2595 1.3870 1.3740 1.2387 1.4901 1.1991 1.3746 0.4504 1.4418 2.0877 0.9360 1.5428 1.7281 0.5414 0.5391 0.7124 0.7423 1.2432 0.8219 1.1966 1.7615 0.8340 1.7356 0.8058 1.4349 1.7916 1.1077 2.3164 0.9675 2.2857 0.8608 1.1004 0.9546 2.2856 5.2059 1.1268 2.1168 1.3124 1.3593 1.8110 4.9804 10.3611 8.1693 3.5407 2.6700 1.4556 2.4576 2.9791 2.8266 9.0319 11.4529 9.9796 9.4201 9.2566 5.5632 6.0095 6.2327 6.2911 6.3212 6.3717 6.3862 6.4456 6.5227 6.5294 6.5483 8.0555</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="87">1.9503 1.7854 0.1057 5.8972 0.1994 1.6304 0.6592 2.5092 5.3203 2.3258 0.5871 7.1146 8.5311 6.3123 0.9844 1.0018 6.8313 6.1615 5.1717 1.3071 32.1862 106.0524 1.8148 2.0817 2.6612 8.5062 24.4960 3.9137 102.5984 9.7349 32.8213 29.1094 5.4463 2.2742 2.9604 0.5699 48.0849 3.4395 24.7884 1.3006 1.0006 5.5408 0.4147 9.7126 1.1077 4.2390 3.9579 22.7562 16.2535 24.4726 9.9601 1.4793 67.3801 17.4115 17.0956 334.0910 12.1417 199.1848 22.7270 0.5985 12.5085 88.5992 1.5634 2.5095 73.7171 6.8430 36.8138 107.5338 4.2090 174.3186 85.1120 1.7353 58.1855 67.0016 8.8079 51.5701 27.2060 11.4058 1.6797 10.5418 20.2419 3.1606 14.9561 20.2435 0.1999 3.2862 12.5608</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="31">8 8 8 7 7 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</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="8091">0.14 0.18 0.00 -0.08 0.09 -0.05 -0.07 -0.02 0.14 -0.01 -0.09 -0.04 -0.06 0.02 0.04 -0.01 -0.08 -0.04 -0.02 -0.06 -0.02 -0.03 0.01 -0.11 -0.02 -0.11 0.10 0.05 0.02 -0.01 0.06 0.04 -0.02 -0.05 -0.01 0.02 -0.05 0.04 -0.10 -0.03 -0.08 0.12 0.14 0.15 -0.04 -0.06 -0.13 0.02 0.13 0.14 -0.04 -0.07 -0.15 0.03 0.03 -0.01 -0.01 -0.01 -0.09 -0.04 0.01 -0.07 -0.06 -0.05 -0.17 -0.06 -0.03 0.05 -0.20 -0.01 -0.17 0.18 -0.06 0.10 -0.17 -0.03 -0.11 0.21 0.22 0.27 -0.07 -0.13 -0.24 0.06 0.21 0.24 -0.07 -0.15 -0.26 0.06 0.02 -0.02 -0.01 0.10 0.11 -0.05 0.12 -0.11 0.23 0.07 -0.02 0.03 -0.02 0.08 -0.10 0.08 -0.05 0.09 -0.01 0.07 -0.15 0.00 0.06 -0.12 0.04 0.00 0.00 -0.01 0.08 -0.18 -0.04 0.02 0.00 0.02 0.07 -0.05 0.05 -0.01 0.01 0.06 -0.03 0.07 0.01 0.05 -0.12 0.02 0.06 0.02 -0.15 -0.08 0.04 -0.04 -0.01 0.06 -0.21 -0.15 0.09 -0.16 -0.11 0.10 0.01 0.03 -0.15 -0.02 0.09 -0.18 -0.07 0.06 -0.10 0.04 -0.02 0.04 -0.04 0.13 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