<?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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000294885</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-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="2.41171"
                        y3="-2.95526"
                        z3="-0.20105"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.20727"
                        y3="-0.09413"
                        z3="2.1076"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.91015"
                        y3="0.91402"
                        z3="-0.55271"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.06187"
                        y3="1.35249"
                        z3="-1.09878"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.59135"
                        y3="-1.82627"
                        z3="0.6803"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.39975"
                        y3="-1.06352"
                        z3="1.09535"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.49761"
                        y3="-2.63601"
                        z3="1.24992"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.92421"
                        y3="0.20255"
                        z3="0.44163"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.84287"
                        y3="-2.24985"
                        z3="0.61213"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.83861"
                        y3="-0.53512"
                        z3="1.1579"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.57336"
                        y3="-0.49016"
                        z3="0.42414"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.00901"
                        y3="0.69414"
                        z3="1.17915"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.83667"
                        y3="0.43428"
                        z3="-0.93779"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.01983"
                        y3="1.40656"
                        z3="0.52704"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.84868"
                        y3="1.15077"
                        z3="-1.58159"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.94069"
                        y3="1.63303"
                        z3="-0.85085"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.26341"
                        y3="0.67836"
                        z3="-0.49499"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.47474"
                        y3="2.03431"
                        z3="-1.37104"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.30882"
                        y3="-3.71811"
                        z3="1.05759"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.53788"
                        y3="-2.50557"
                        z3="2.36041"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.04736"
                        y3="-2.19325"
                        z3="-0.1491"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.09808"
                        y3="-1.28351"
                        z3="-0.18052"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.30998"
                        y3="-0.14525"
                        z3="1.1933"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.82569"
                        y3="-0.40502"
                        z3="1.64645"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.05659"
                        y3="0.52698"
                        z3="2.25688"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.97947"
                        y3="0.06821"
                        z3="-1.50432"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.8673"
                        y3="1.78877"
                        z3="1.09549"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.78781"
                        y3="1.33369"
                        z3="-2.65374"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.72996"
                        y3="2.18928"
                        z3="-1.35676"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.45013"
                        y3="1.70794"
                        z3="-2.41448"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.15099"
                        y3="2.88817"
                        z3="-1.24769"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.47509"
                        y3="2.2474"
                        z3="-0.97548"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
               </bondArray>
               <formula concise="C12H14N2O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">236.13939999999985</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/C12H14N2O4/c1-18-11(16)8-13-10(15)7-14-12(17)9-5-3-2-4-6-9/h2-6,13-14H,7-8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,14,15,12,13,7,11,8,9,17,10,6,5,1,4,2,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:32O1O1OO1NNCC3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s5;;s1s6s7;s2s5s8;s6;s8;s8;s12;s13;s14s15;s3s4s11;s3;s7;s7;s5;s11;s11;s6;s12;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23715.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=000294885.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">000294885</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 3 4 5 5 5 6 6 6 7 7 7 8 8 8 11 11 11 12 12 13 13 14 14 15 15 16 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">9 10 17 18 17 7 10 21 9 11 24 9 19 20 10 12 13 17 22 23 14 25 15 26 16 27 16 28 29 30 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.2176 1.2227 1.3748 1.4541 1.2069 1.4717 1.3987 1.0152 1.3968 1.4685 1.0329 1.5381 1.1151 1.1189 1.4952 1.4008 1.4015 1.5187 1.1271 1.1195 1.3981 1.0916 1.3971 1.0908 1.3986 1.0897 1.3997 1.0893 1.0901 1.0936 1.0962 1.096</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="52">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">17 7 7 10 9 9 11 5 5 5 9 9 19 10 10 12 1 1 6 2 2 5 6 6 6 17 17 22 8 8 14 8 8 15 12 12 16 13 13 16 14 14 15 3 3 4 3 3 3 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">18 10 21 21 11 24 24 9 19 20 19 20 20 12 13 13 6 7 7 5 8 8 17 22 23 22 23 23 14 25 25 15 26 26 16 27 27 16 28 28 15 29 29 4 11 11 30 31 32 31 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="52">116.7714 120.4342 116.7241 122.2277 119.4789 120.296 116.0475 110.3979 109.9912 110.2816 108.6743 110.5373 106.8818 118.8918 120.512 120.5664 122.4697 122.6923 114.7401 120.4564 124.6831 114.8468 114.452 110.0255 109.3978 108.1752 108.2441 106.2087 119.5477 119.986 120.4643 119.5442 120.3185 120.1337 120.0746 119.849 120.0758 120.0825 119.9445 119.973 120.1794 119.9255 119.8948 122.3075 110.9889 126.6949 108.2876 110.6148 102.697 110.7156 112.4498 111.7547</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="65">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">18 18 17 17 17 10 10 10 21 21 21 7 7 21 21 11 11 24 24 9 9 9 24 24 24 5 5 19 19 20 20 12 12 13 13 10 10 13 13 10 10 12 12 6 6 22 22 23 23 8 8 25 25 8 8 26 26 12 12 27 27 13 13 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">17 17 18 18 18 7 7 7 7 7 7 10 10 10 10 9 9 9 9 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 17 17 17 17 17 17 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="65">4 11 30 31 32 9 19 20 9 19 20 2 8 2 8 1 7 1 7 17 22 23 17 22 23 1 6 1 6 1 6 2 5 2 5 14 25 14 25 15 26 15 26 3 4 3 4 3 4 16 27 16 27 16 28 16 28 15 29 15 29 14 29 14 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="65">-0.6757 178.3199 81.159 -40.3308 -159.7153 -82.0267 158.0532 40.4151 89.1883 -30.7318 -148.3699 -4.4511 176.8348 -175.1712 6.1147 12.6505 -170.8598 168.7823 -14.7281 101.5798 -20.4553 -136.7708 -55.5358 -177.5709 66.1135 -106.0211 77.498 14.6892 -161.7917 131.6872 -44.7938 -55.2306 123.4213 122.7933 -58.5547 178.862 -0.6307 0.8392 -178.6535 -178.6277 0.6831 -0.637 178.6738 -2.9565 175.9848 120.083 -60.9757 -125.236 53.7053 -0.4386 179.8291 179.0516 -0.6807 0.0339 -179.9308 -179.2781 0.7572 -0.1579 -179.9682 179.5738 -0.2365 0.3619 -179.8278 -179.6734 0.1369</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">159</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">192</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">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 9316 NPrTT= 48006 LenC2= 8401 LenP2D= 27400.</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= 208 RedAO= T EigKep= 9.81D-04 NBF= 208</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208</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 16 out of a maximum of 159</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="90">0.00143 0.00288 0.00507 0.00599 0.00766 0.00908 0.01241 0.01325 0.01723 0.01768 0.02035 0.02073 0.02094 0.02103 0.02105 0.02108 0.02109 0.02112 0.02190 0.03310 0.03784 0.04100 0.04873 0.05484 0.06063 0.06493 0.06844 0.09952 0.10170 0.10452 0.10594 0.13680 0.13904 0.14984 0.15535 0.15876 0.15989 0.15993 0.16000 0.16013 0.16031 0.16140 0.16270 0.21930 0.21995 0.22057 0.22394 0.22903 0.23225 0.23638 0.24144 0.24773 0.25019 0.25087 0.25710 0.26964 0.27570 0.28418 0.30993 0.31640 0.31743 0.32070 0.32471 0.33620 0.34142 0.34150 0.34440 0.34627 0.34733 0.34810 0.34863 0.34917 0.35287 0.35995 0.38216 0.41676 0.41919 0.42447 0.44958 0.45341 0.45469 0.45801 0.46213 0.46669 0.48411 0.50422 0.59926 0.78699 0.95263 1.01210</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.75113784D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00108742 0.00000079</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000045 0.00000010</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="149">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 A52 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="149">2.39729 2.42175 2.62967 2.80507 2.36443 2.78617 2.60931 1.92704 2.60834 2.75189 1.95297 2.92495 2.07917 2.08833 2.83893 2.68060 2.68448 2.89656 2.09177 2.08820 2.66464 2.06868 2.66812 2.07319 2.67427 2.06977 2.67303 2.06993 2.07019 2.08430 2.08369 2.07669 2.01790 2.11935 2.06493 2.09857 2.11583 2.04330 2.10090 1.96285 1.90383 1.88779 1.88015 1.91621 1.91275 2.04992 2.15137 2.08161 2.16871 2.13340 1.98107 2.10669 2.12447 2.05192 2.01339 1.87638 1.94891 1.87925 1.86497 1.87557 2.10149 2.06228 2.11941 2.09878 2.11309 2.07059 2.09642 2.09173 2.09503 2.09708 2.09086 2.09522 2.09076 2.09755 2.09483 2.15765 1.96216 2.16336 1.91947 1.92449 1.82660 1.90694 1.94288 1.94244 -0.00042 -3.13593 1.14470 -0.95936 -3.04995 -1.40909 2.78935 0.71000 1.70503 -0.37972 -2.45906 -0.01920 3.13742 -3.13280 0.02382 0.13377 -3.00372 3.04654 -0.09095 1.84977 -0.24670 -2.29987 -1.05552 3.13120 1.07803 -1.91407 1.22351 0.18441 -2.96119 2.26631 -0.87929 -0.34430 2.78210 2.77127 -0.38552 3.13951 0.00287 0.02286 -3.11378 -3.13200 -0.03213 -0.01688 3.08299 -0.22738 2.92032 1.86752 -1.26797 -2.40524 0.74245 -0.01136 3.13295 3.12512 -0.01376 -0.00059 3.13311 -3.10147 0.03223 -0.00633 -3.13867 3.13255 0.00020 0.01228 -3.13855 -3.12140 0.01095</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="149">0.00000 -0.00001 -0.00002 0.00000 0.00007 -0.00001 -0.00006 0.00002 0.00000 -0.00002 0.00005 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00004 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00000 -0.00002 0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00004 0.00004 -0.00008 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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="149">0.00000 -0.00001 -0.00004 0.00002 -0.00002 0.00002 0.00005 0.00000 -0.00002 0.00001 -0.00005 -0.00002 0.00000 0.00000 -0.00003 -0.00002 0.00003 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00002 0.00003 0.00006 -0.00005 0.00001 -0.00002 0.00000 0.00000 0.00004 -0.00003 0.00006 -0.00007 0.00002 -0.00004 0.00001 0.00003 0.00000 0.00003 -0.00003 0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00004 -0.00002 0.00003 -0.00001 0.00000 -0.00007 0.00008 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00003 -0.00001 -0.00002 -0.00003 -0.00002 -0.00001 0.00003 0.00001 0.00001 0.00007 0.00003 0.00009 0.00008 0.00008 -0.00019 -0.00018 -0.00013 0.00014 0.00015 0.00019 0.00010 0.00004 -0.00023 -0.00029 -0.00008 0.00006 0.00009 0.00023 0.00008 0.00005 0.00011 -0.00011 -0.00014 -0.00008 0.00001 -0.00012 -0.00001 -0.00014 -0.00003 -0.00016 -0.00053 -0.00047 -0.00046 -0.00040 0.00006 0.00005 -0.00001 -0.00001 -0.00008 -0.00010 0.00000 -0.00003 0.00023 0.00018 0.00025 0.00020 0.00022 0.00017 0.00003 0.00002 0.00003 0.00003 0.00001 0.00003 0.00003 0.00005 -0.00002 -0.00003 -0.00002 -0.00003 0.00001 0.00002 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="149">0.00000 -0.00003 -0.00006 0.00004 0.00005 0.00001 -0.00006 0.00002 0.00000 -0.00002 0.00008 0.00001 0.00000 0.00002 -0.00007 0.00001 -0.00004 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00010 0.00012 0.00001 -0.00010 0.00000 -0.00006 0.00007 0.00009 -0.00006 0.00010 -0.00004 -0.00009 0.00000 0.00010 -0.00014 0.00005 0.00002 -0.00003 0.00001 0.00013 0.00014 -0.00027 -0.00005 0.00007 0.00002 -0.00002 -0.00005 0.00002 -0.00002 0.00003 -0.00001 -0.00003 -0.00011 0.00015 -0.00001 -0.00002 0.00003 0.00002 0.00002 -0.00004 0.00000 0.00003 -0.00003 0.00001 0.00003 -0.00004 0.00010 -0.00007 -0.00005 0.00000 0.00007 -0.00005 -0.00003 -0.00003 -0.00186 -0.00187 -0.00175 0.00056 0.00059 0.00056 0.00177 0.00181 0.00178 0.00031 0.00030 -0.00093 -0.00094 -0.00012 -0.00019 -0.00006 -0.00012 0.00007 0.00007 -0.00001 0.00003 0.00003 -0.00005 -0.00020 -0.00013 -0.00024 -0.00017 -0.00032 -0.00025 -0.00095 -0.00095 -0.00075 -0.00074 0.00001 0.00018 -0.00018 -0.00001 -0.00009 -0.00014 0.00012 0.00007 -0.00013 -0.00013 -0.00008 -0.00008 -0.00009 -0.00010 0.00014 0.00008 -0.00003 -0.00009 -0.00002 -0.00003 0.00003 0.00003 -0.00004 -0.00011 0.00002 -0.00005 -0.00002 0.00005 -0.00002 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="149">0.00000 -0.00003 -0.00009 0.00006 0.00002 0.00003 -0.00002 0.00002 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00002 -0.00009 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00001 -0.00004 0.00001 -0.00001 0.00000 0.00004 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00008 0.00010 0.00002 -0.00008 0.00003 0.00000 0.00002 0.00010 -0.00007 0.00010 -0.00005 -0.00006 -0.00003 0.00016 -0.00021 0.00006 -0.00001 -0.00002 0.00003 0.00013 0.00017 -0.00030 -0.00003 0.00007 0.00001 0.00000 -0.00003 -0.00002 -0.00003 0.00006 -0.00003 -0.00004 -0.00019 0.00022 -0.00001 -0.00001 0.00001 0.00001 0.00003 -0.00004 0.00001 0.00001 -0.00002 0.00004 0.00002 -0.00006 0.00007 -0.00008 -0.00005 0.00003 0.00008 -0.00004 0.00005 -0.00001 -0.00177 -0.00179 -0.00168 0.00037 0.00041 0.00043 0.00191 0.00195 0.00197 0.00040 0.00034 -0.00117 -0.00123 -0.00019 -0.00013 0.00004 0.00011 0.00016 0.00012 0.00010 -0.00008 -0.00011 -0.00014 -0.00019 -0.00025 -0.00025 -0.00032 -0.00034 -0.00041 -0.00149 -0.00142 -0.00121 -0.00114 0.00007 0.00024 -0.00020 -0.00003 -0.00017 -0.00024 0.00012 0.00005 0.00010 0.00005 0.00017 0.00012 0.00013 0.00008 0.00017 0.00011 -0.00001 -0.00007 -0.00001 0.00000 0.00006 0.00008 -0.00006 -0.00014 0.00000 -0.00008 -0.00002 0.00007 -0.00003 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="149">2.39730 2.42172 2.62958 2.80513 2.36445 2.78620 2.60929 1.92706 2.60831 2.75188 1.95300 2.92494 2.07917 2.08835 2.83884 2.68060 2.68447 2.89654 2.09178 2.08820 2.66466 2.06869 2.66808 2.07321 2.67425 2.06977 2.67307 2.06993 2.07019 2.08429 2.08369 2.07669 2.01782 2.11945 2.06495 2.09849 2.11585 2.04330 2.10091 1.96295 1.90376 1.88790 1.88011 1.91615 1.91272 2.05008 2.15116 2.08167 2.16869 2.13338 1.98110 2.10683 2.12464 2.05162 2.01336 1.87645 1.94892 1.87925 1.86494 1.87555 2.10145 2.06234 2.11939 2.09874 2.11290 2.07081 2.09642 2.09172 2.09505 2.09709 2.09089 2.09518 2.09077 2.09756 2.09481 2.15769 1.96217 2.16330 1.91953 1.92441 1.82655 1.90696 1.94296 1.94241 -0.00037 -3.13594 1.14292 -0.96116 -3.05163 -1.40873 2.78976 0.71043 1.70693 -0.37777 -2.45709 -0.01880 3.13776 -3.13396 0.02259 0.13358 -3.00385 3.04657 -0.09085 1.84992 -0.24658 -2.29977 -1.05561 3.13108 1.07789 -1.91426 1.22326 0.18416 -2.96151 2.26597 -0.87969 -0.34579 2.78068 2.77006 -0.38666 3.13958 0.00311 0.02267 -3.11380 -3.13216 -0.03236 -0.01676 3.08304 -0.22728 2.92036 1.86769 -1.26786 -2.40511 0.74253 -0.01119 3.13306 3.12511 -0.01383 -0.00061 3.13311 -3.10140 0.03231 -0.00639 -3.13881 3.13255 0.00012 0.01226 -3.13848 -3.12144 0.01101</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">0.000080 0.000016 0.004712 0.001087</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.372421e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 3 4 5 5 5 6 6 6 7 7 7 8 8 8 11 11 11 12 12 13 13 14 14 15 15 16 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">9 10 17 18 17 7 10 21 9 11 24 9 19 20 10 12 13 17 22 23 14 25 15 26 16 27 16 28 29 30 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.2686 1.2815 1.3916 1.4844 1.2512 1.4744 1.3808 1.0197 1.3803 1.4562 1.0335 1.5478 1.1003 1.1051 1.5023 1.4185 1.4206 1.5328 1.1069 1.105 1.4101 1.0947 1.4119 1.0971 1.4152 1.0953 1.4145 1.0954 1.0955 1.103 1.1026 1.0989</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 =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="52">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">17 7 7 10 9 9 11 5 5 5 9 9 19 10 10 12 1 1 6 2 2 5 6 6 6 17 17 22 8 8 14 8 8 15 12 12 16 13 13 16 14 14 15 3 3 4 3 3 3 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">18 10 21 21 11 24 24 9 19 20 19 20 20 12 13 13 6 7 7 5 8 8 17 22 23 22 23 23 14 25 25 15 26 26 16 27 27 16 28 28 15 29 29 4 11 11 30 31 32 31 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="52">115.6172 121.4298 118.312 120.2394 121.2279 117.0723 120.3726 112.4628 109.0815 108.1627 107.7249 109.7909 109.5923 117.4518 123.2644 119.2673 124.2578 122.235 113.5068 120.7046 121.723 117.5666 115.3585 107.5088 111.6644 107.6731 106.8549 107.4621 120.4063 118.1597 121.4334 120.251 121.071 118.636 120.1163 119.8471 120.0364 120.1538 119.7974 120.0473 119.792 120.1809 120.025 123.6244 112.4232 123.9514 109.9773 110.2653 104.6566 109.2595 111.3189 111.2938</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="64">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">18 18 17 17 17 10 10 10 21 21 21 7 7 21 21 11 11 24 24 9 9 9 24 24 24 5 5 19 19 20 20 12 12 13 13 10 10 13 13 10 10 12 12 6 6 22 22 23 23 8 8 25 25 8 8 26 26 12 12 27 27 13 13 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">17 17 18 18 18 7 7 7 7 7 7 10 10 10 10 9 9 9 9 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 17 17 17 17 17 17 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="64">4 11 30 31 32 9 19 20 9 19 20 2 8 2 8 1 7 1 7 17 22 23 17 22 23 1 6 1 6 1 6 2 5 2 5 14 25 14 25 15 26 15 26 3 4 3 4 3 4 16 27 16 27 16 28 16 28 15 29 15 29 14 29 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="64">-0.0241 -179.6757 65.5862 -54.9674 -174.7492 -80.7352 159.8177 40.6801 97.6908 -21.7563 -140.894 -1.1001 179.7609 -179.496 1.3649 7.6645 -172.1005 174.5537 -5.2113 105.9837 -14.1349 -131.7727 -60.4771 179.4043 61.7665 -109.6682 70.1022 10.5657 -169.6639 129.8503 -50.3793 -19.7269 159.4028 158.7819 -22.0885 179.8806 0.1643 1.31 -178.4064 -179.4501 -1.8407 -0.9671 176.6424 -13.028 167.3218 107.0008 -72.6495 -137.8102 42.5395 -0.6506 179.5048 179.0562 -0.7883 -0.0339 179.5139 -177.701 1.8468 -0.3625 -179.8326 179.4817 0.0117 0.7034 -179.8258 -178.8433</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.411712"
                                 y3="-2.95526"
                                 z3="-0.201053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.207274"
                                 y3="-0.094128"
                                 z3="2.107604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.910152"
                                 y3="0.914021"
                                 z3="-0.552709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.06187"
                                 y3="1.35249"
                                 z3="-1.098783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.591347"
                                 y3="-1.826268"
                                 z3="0.680302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.399749"
                                 y3="-1.063518"
                                 z3="1.095349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.497607"
                                 y3="-2.636014"
                                 z3="1.249915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.92421"
                                 y3="0.202547"
                                 z3="0.441634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.842866"
                                 y3="-2.249854"
                                 z3="0.612134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.838614"
                                 y3="-0.535117"
                                 z3="1.157905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.573357"
                                 y3="-0.490162"
                                 z3="0.424142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.009005"
                                 y3="0.694135"
                                 z3="1.179151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.836672"
                                 y3="0.434275"
                                 z3="-0.937789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.019827"
                                 y3="1.406563"
                                 z3="0.52704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.848679"
                                 y3="1.150774"
                                 z3="-1.581591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.940685"
                                 y3="1.633028"
                                 z3="-0.850847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.263409"
                                 y3="0.678363"
                                 z3="-0.494993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.474743"
                                 y3="2.034313"
                                 z3="-1.37104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.308816"
                                 y3="-3.718105"
                                 z3="1.05759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.537878"
                                 y3="-2.505574"
                                 z3="2.360408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.047364"
                                 y3="-2.193253"
                                 z3="-0.149096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.098077"
                                 y3="-1.283509"
                                 z3="-0.180524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.309979"
                                 y3="-0.145251"
                                 z3="1.193297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.825688"
                                 y3="-0.405023"
                                 z3="1.646452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.056591"
                                 y3="0.526983"
                                 z3="2.256876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.979468"
                                 y3="0.068209"
                                 z3="-1.504317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.867304"
                                 y3="1.788768"
                                 z3="1.095492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.787807"
                                 y3="1.333687"
                                 z3="-2.653743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.729959"
                                 y3="2.189277"
                                 z3="-1.35676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.450131"
                                 y3="1.707936"
                                 z3="-2.414481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.150986"
                                 y3="2.888169"
                                 z3="-1.247692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.475085"
                                 y3="2.247398"
                                 z3="-0.975475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                        </bondArray>
                        <formula concise="C12H14N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">236.13939999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H14N2O4/c1-18-11(16)8-13-10(15)7-14-12(17)9-5-3-2-4-6-9/h2-6,13-14H,7-8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,14,15,12,13,7,11,8,9,17,10,6,5,1,4,2,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:32O1O1OO1NNCC3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s5;;s1s6s7;s2s5s8;s6;s8;s8;s12;s13;s14s15;s3s4s11;s3;s7;s7;s5;s11;s11;s6;s12;s13;s14;s15;s16;s18;s18;s18;/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"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                           <atom elementType="C"
                                 id="a9"
                                 x3="1.940961"
                                 y3="-2.271278"
                                 z3="0.550341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.884646"
                                 y3="-0.702378"
                                 z3="1.004898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.530589"
                                 y3="-0.384507"
                                 z3="0.702351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.645717"
                                 y3="1.06101"
                                 z3="1.15653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.386184"
                                 y3="-0.088173"
                                 z3="-0.991145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.692608"
                                 y3="1.835754"
                                 z3="0.616091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.429798"
                                 y3="0.693343"
                                 z3="-1.532977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.090616"
                                 y3="1.651697"
                                 z3="-0.729417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.310053"
                                 y3="0.864841"
                                 z3="-0.15785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.713424"
                                 y3="2.144515"
                                 z3="-1.476635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.407001"
                                 y3="-3.782331"
                                 z3="0.633493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.45746"
                                 y3="-2.722604"
                                 z3="2.090083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.020819"
                                 y3="-2.233765"
                                 z3="-0.409668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.131264"
                                 y3="-1.099761"
                                 z3="0.10832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.144534"
                                 y3="-0.073878"
                                 z3="1.56703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.615012"
                                 y3="-0.586664"
                                 z3="1.702492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.310235"
                                 y3="1.196047"
                                 z3="2.189771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.865215"
                                 y3="-0.796919"
                                 z3="-1.646788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.195857"
                                 y3="2.582644"
                                 z3="1.239404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.721755"
                                 y3="0.560708"
                                 z3="-2.580346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.901995"
                                 y3="2.254937"
                                 z3="-1.151178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.28528"
                                 y3="2.082322"
                                 z3="-2.417721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.986032"
                                 y3="3.071842"
                                 z3="-0.946002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.631482"
                                 y3="2.094414"
                                 z3="-1.662519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                        </bondArray>
                        <formula concise="C12H14N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">236.13939999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H14N2O4/c1-18-11(16)8-13-10(15)7-14-12(17)9-5-3-2-4-6-9/h2-6,13-14H,7-8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,14,15,12,13,7,11,8,9,17,10,6,5,1,4,2,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:32O1O1OO1NNCC3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s5;;s1s6s7;s2s5s8;s6;s8;s8;s12;s13;s14s15;s3s4s11;s3;s7;s7;s5;s11;s11;s6;s12;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 4.586249 0.000000 3.965094 3.739765 0.000000 4.887104 5.494254 2.330288 0.000000 3.429866 2.314302 3.982632 6.024834 0.000000 2.342183 2.874965 2.703604 3.691384 3.060912 0.000000 2.469767 2.808412 4.305420 5.935954 1.474380 2.450536 0.000000 5.577060 2.433903 4.210316 6.451426 2.466457 4.528382 3.847101 0.000000 1.268594 3.341478 3.441778 4.673205 2.512650 1.380272 1.547816 4.588307 0.000000 4.372725 1.281536 3.711958 5.804212 1.380787 3.227097 2.490688 1.502299 3.263759 0.000000 2.860228 4.048289 2.431693 2.461126 4.358532 1.456239 3.826679 5.553505 2.471828 4.436990 0.000000 6.787975 2.863374 4.981088 7.056612 3.712243 5.404162 4.965903 1.418513 5.701686 2.496778 6.359447 0.000000 5.835621 3.707719 4.528470 6.852540 2.957018 5.251607 4.419249 1.420567 5.085893 2.572169 6.161489 2.449589 0.000000 7.988850 4.264944 5.895719 7.964394 4.898284 6.697746 6.247361 2.454623 6.972025 3.804989 7.557221 1.410065 2.826915 0.000000 7.197889 4.872154 5.515056 7.780090 4.356085 6.574582 5.824431 2.456095 6.478753 3.855729 7.389550 2.825493 1.411906 2.447992 0.000000 8.170743 5.099180 6.134168 8.300102 5.160104 7.207050 6.611420 2.838115 7.308039 4.339097 8.017410 2.448151 2.449640 1.415160 1.414507 0.000000 3.853671 4.374155 1.391563 1.251202 4.785141 2.526268 4.697933 5.385399 3.494452 4.626409 1.532793 6.102236 5.835215 7.111886 6.880842 7.464298 0.000000 5.304188 4.729076 1.484378 2.742280 5.017821 4.181319 5.604127 4.622755 4.864117 4.583969 3.800792 5.206693 4.693334 5.805172 5.344325 5.872656 2.434334 0.000000 2.567004 3.839438 5.162279 6.752110 2.108311 3.351329 1.100251 4.557822 2.154815 3.360417 4.615924 5.748965 4.907966 6.954853 6.280627 7.184340 5.536257 6.425486 0.000000 3.227325 2.549150 4.832573 6.315887 2.100193 2.667968 1.105096 4.105886 2.185239 2.657101 4.103245 4.981663 4.951818 6.338324 6.317122 6.911519 5.104924 6.163421 1.802005 0.000000 3.746701 3.229183 4.405553 6.540759 1.019746 3.853424 2.154021 2.628644 3.113706 2.089183 5.037029 3.993596 2.608813 4.975101 3.953855 4.962128 5.331157 5.271038 2.350513 2.945000 0.000000 2.380274 4.893714 3.052649 2.851202 4.755005 2.077454 4.052743 6.242438 2.522948 5.110882 1.106919 7.189934 6.686499 8.371861 7.942212 8.710433 2.145902 4.345498 4.619754 4.478597 5.300777 0.000000 3.704658 4.459672 3.236120 2.662846 5.161075 2.128343 4.529605 6.256261 3.273829 5.099378 1.105029 6.896665 7.013896 8.122301 8.220047 8.721753 2.133720 4.482795 5.347267 4.569884 5.937451 1.783381 0.000000 3.231887 1.954577 2.824748 4.053018 2.833060 1.033468 2.520088 3.906255 2.066790 2.597752 2.170388 4.600730 4.849097 5.934577 6.128359 6.593833 2.905323 4.192358 3.579712 2.460161 3.757895 3.022611 2.584527 0.000000 6.908443 2.513177 5.157876 7.033925 3.983650 5.264742 5.010131 2.162457 5.725622 2.653347 6.231036 1.094700 3.431212 2.190125 3.919819 3.449497 6.099891 5.525573 5.881294 4.798532 4.492582 7.148153 6.607916 4.338556 0.000000 5.189259 4.059378 4.370560 6.677259 2.703399 5.025560 4.063681 2.197788 4.635525 2.828762 5.899428 3.452488 1.097086 3.923130 2.163736 3.433613 5.635760 4.635477 4.390368 4.802842 2.075572 6.255388 6.853357 4.834653 4.346164 0.000000 8.923497 4.918484 6.674446 8.606151 5.847235 7.471529 7.132240 3.445162 7.854673 4.670169 8.293997 2.173746 3.922184 1.095273 3.441279 2.180366 7.825717 6.518315 7.878219 7.107930 5.999841 9.174988 8.759370 6.635146 2.526146 5.018310 0.000000 7.633116 5.833896 6.062679 8.294159 5.028406 7.271664 6.465817 3.446906 7.063122 4.743263 8.016610 3.920765 2.174938 3.441482 1.095359 2.179966 7.443609 5.767824 6.799807 7.075230 4.451514 8.464986 8.915264 6.938317 5.014983 2.482221 4.347814 0.000000 9.210619 6.169679 7.045269 9.151752 6.233888 8.270046 7.692541 3.933610 8.379011 5.434470 9.028328 3.441187 3.441668 2.182102 2.179841 1.095498 8.387896 6.624340 8.235234 8.000340 5.980117 9.718029 9.728911 7.660907 4.358945 4.333761 2.514141 2.511154 0.000000 5.470471 5.675544 2.130402 2.798060 5.662358 4.743500 6.164466 5.480098 5.280321 5.432983 4.167840 6.175200 5.344974 6.708201 5.947618 6.609680 2.763953 1.102965 6.872553 6.837290 5.795790 4.462532 4.897373 4.954684 6.567589 5.109890 7.458554 6.198889 7.300058 0.000000 6.079576 5.042095 2.133782 2.659754 5.755107 4.645289 6.302697 5.145594 5.548874 5.127527 4.129052 5.469660 5.394813 6.017890 5.944158 6.244147 2.691666 1.102643 7.208871 6.717882 6.121950 4.807898 4.568371 4.531758 5.639999 5.503682 6.575033 6.446371 6.939333 1.798516 0.000000 5.597097 4.507921 2.058283 3.803371 4.669771 4.543700 5.521800 3.877514 5.066632 4.151602 4.488038 4.444659 3.784275 4.894560 4.298113 4.833724 3.309173 1.098937 6.313334 6.108679 4.799257 5.058369 5.241470 4.413480 4.929594 3.820150 5.653558 4.705882 5.559370 1.818111 1.817572 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5953235 0.2565856 0.2089375</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 205 205 205 205 205 MxSgAt= 32 MxSgA2= 32.</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 9316 NPrTT= 48006 LenC2= 8355 LenP2D= 27051.</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= 208 RedAO= T EigKep= 1.01D-03 NBF= 208</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208</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= 201 201 202 202 202 MxSgAt= 32 MxSgA2= 32.</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">-874.632278154375</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.440966687907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.191311466469</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.879324905518</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.438358217611</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.909500225258</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.030175319740</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.997330771199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.087830545941</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-875.002881180572</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005550409373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-875.004059278311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001178097738</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-875.004161760032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000102481722</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-875.004170770078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009010046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-875.004131832389</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000038937689</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-875.004130877366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000955023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-875.004132236245</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001358878</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-875.004132239415</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-875.004132261959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022544</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-875.004132263024</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-875.004132263245</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-875.004132263268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-875.004132263262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</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">-875.004132263</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.717444597776e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.679008025432e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.615501210652e+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=240953178.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      150902 IEndB=      150902 NGot=   402653184 MDV=   166264567</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   166264567 LenY=   166220862</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=  21736 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">-1.90486317e+00 3.93678591e-01 -1.92015019e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="32">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="32">8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030029643 -0.042235905 -0.050596652</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032723692 0.029236446 0.055705983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012589334 -0.010324770 0.010054254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.051068543 0.033893936 -0.031391009</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002845074 0.001345609 0.004447301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001632124 0.004894987 -0.005612913</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002486498 -0.007010704 0.009728955</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007293732 -0.005880317 0.006232251</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018899840 0.037270544 0.052161657</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026750522 -0.037053487 -0.050458560</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012323654 -0.012076845 0.008670321</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001872997 0.001803357 0.009107925</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004929320 -0.004521922 -0.005784638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007515203 0.003014859 0.007094746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000503446 0.002204634 -0.010535977</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008138311 0.005908345 -0.006716541</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031757280 -0.030238115 0.026335933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006529033 0.004015220 0.002358146</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001332788 0.008775302 -0.001999119</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001699216 0.003326462 -0.009124696</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005944149 0.001981668 -0.003673776</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008991106 0.007462284 0.007622792</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003953344 -0.000514579 -0.006972283</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002144085 -0.008061332 0.000023810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000722006 -0.000644823 0.002142264</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003030761 -0.001633369 -0.001469369</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003175728 0.001219730 0.001855796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000359920 0.000960723 -0.004116705</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002678412 0.001964157 -0.001794649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001521715 0.002568201 -0.007381230</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001854455 0.003939545 -0.001563673</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002995490 0.004410161 -0.004350346</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.055705983</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.017443140</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-875.023555085511</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-875.023633512725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000078427214</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-875.023632795440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000717285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-875.023774772102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000141976663</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-875.023774192876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000579226</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-875.023775109323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000916447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-875.023775177411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000068088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-875.023775183150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005740</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-875.023775184005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000855</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-875.023775184219</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000213</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-875.023775184251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000032</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">-875.023775184</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.709345267236e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.632463016434e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.592774812001e+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=240953178.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      150902 IEndB=      150902 NGot=   402653184 MDV=   166264567</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   166264567 LenY=   166220862</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=  21736 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="208">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="208">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="208">-18.813058 -18.763383 -18.750992 -18.736251 -14.050556 -14.022492 -10.032048 -10.020437 -10.001640 -9.953870 -9.953220 -9.949484 -9.940144 -9.935088 -9.929909 -9.929543 -9.926548 -9.924716 -1.013143 -0.964560 -0.946723 -0.934588 -0.863042 -0.845647 -0.799008 -0.718813 -0.698737 -0.696877 -0.668785 -0.640274 -0.589355 -0.566818 -0.552328 -0.531995 -0.519534 -0.509920 -0.488614 -0.464665 -0.446573 -0.438732 -0.431374 -0.428390 -0.422634 -0.406013 -0.399493 -0.394922 -0.391559 -0.378932 -0.375020 -0.370757 -0.363413 -0.350510 -0.335672 -0.333066 -0.331330 -0.324519 -0.320416 -0.308065 -0.261496 -0.250614 -0.249774 -0.245375 -0.241780 -0.225457 -0.211767 -0.202685 -0.088889 -0.059611 -0.047725 -0.031610 -0.007982 0.034378 0.039765 0.078063 0.089027 0.090211 0.093245 0.110585 0.112362 0.117628 0.123302 0.134197 0.134644 0.144705 0.149312 0.150039 0.163701 0.168102 0.173481 0.177314 0.181157 0.192319 0.197330 0.201208 0.207600 0.218412 0.224019 0.232898 0.242871 0.254121 0.261614 0.269585 0.273783 0.276153 0.281816 0.294847 0.303674 0.315976 0.318757 0.326368 0.329090 0.331375 0.344193 0.354697 0.360031 0.368056 0.370239 0.374697 0.381283 0.388372 0.389200 0.395787 0.400032 0.409706 0.429037 0.433193 0.448876 0.454942 0.458294 0.480205 0.487349 0.491955 0.501424 0.513565 0.516854 0.555356 0.575331 0.584642 0.601654 0.606495 0.631366 0.640205 0.650285 0.670299 0.687052 0.693001 0.713574 0.717958 0.741617 0.756011 0.767516 0.790836 0.814616 0.830109 0.836527 0.852992 0.862792 0.872104 0.884127 0.901021 0.910552 0.913760 0.939033 0.954288 0.962288 0.982829 0.987466 1.020244 1.034348 1.042676 1.049532 1.069551 1.092024 1.099183 1.114003 1.127703 1.142544 1.162713 1.206690 1.242484 1.254421 1.270406 1.318455 1.451764 1.467053 1.508767 1.634700 1.647049 1.686201 1.730738 22.257575 22.370908 22.426921 22.480563 22.499968 22.534622 22.573876 22.583405 22.588639 22.646882 22.659504 22.754555 31.471911 31.496888 41.488883 41.523657 41.549847 41.562602</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4071.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-17T02:37:31.000+02:00</scalar>
               </property>
               <property>
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                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
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               <property dictRef="cc:popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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               <property>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.26556082e+00 3.82970256e-01 -4.92301274e-01</array>
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                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-875.0237752</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.099E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.155E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-5.6958618,1.3196678,4.376194,-0.9557553,6.9163876,-2.8120278</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H14N2O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-2.2655608 0.3829703 -0.4923013</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="2.65733653"
                        y3="-2.93172196"
                        z3="-0.2620314">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000010366 0.000000374 -0.000014306</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000003942 -0.000004865 -0.000016199</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000000999 -0.000005894 0.000031388</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000057471 0.000046987 -0.000001888</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000017411 0.000066658 -0.000002446</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000047659 0.000023605 -0.000034100</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000040086 -0.000002210 -0.000021164</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000006310 -0.000027849 -0.000055315</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000027638 -0.000002365 0.000029070</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000019986 -0.000026981 0.000008907</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000010624 -0.000046734 0.000027966</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000023756 -0.000003765 0.000007461</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000003581 0.000004071 0.000013789</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000001390 -0.000002198 -0.000004657</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000015362 -0.000007365 0.000010301</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000007677 0.000013111 0.000010351</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000077948 -0.000038098 -0.000015403</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000016090 0.000001052 -0.000006569</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000007512 0.000002592 -0.000022320</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000011792 -0.000008136 -0.000002281</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000041086 -0.000011461 0.000002927</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000002980 0.000013759 -0.000002898</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000010955 0.000008393 -0.000002594</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000045826 0.000001409 0.000031349</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000001290 -0.000000549 0.000004700</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000016067 -0.000011468 0.000000140</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000000574 -0.000005790 0.000005813</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000001388 0.000006749 -0.000003316</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000000171 -0.000003466 -0.000005122</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000005126 0.000013331 0.000007416</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000003763 0.000004406 0.000012896</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000003675 0.000002697 0.000006104</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.28325599"
                        y3="-0.28367729"
                        z3="2.05625589"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.00380741"
                        y3="0.96201428"
                        z3="-0.62766617"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.20343237"
                        y3="1.70180029"
                        z3="-0.41646267"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.54287831"
                        y3="-1.91101084"
                        z3="0.43133313"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.31882435"
                        y3="-1.07374839"
                        z3="1.12330834"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.53517029"
                        y3="-2.74868289"
                        z3="0.98803047"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.99278249"
                        y3="0.08311324"
                        z3="0.36307323"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.94096059"
                        y3="-2.27127846"
                        z3="0.55034129"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.88464589"
                        y3="-0.70237845"
                        z3="1.00489771"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.5305894"
                        y3="-0.38450741"
                        z3="0.70235068"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.64571733"
                        y3="1.06100962"
                        z3="1.15653011"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.38618416"
                        y3="-0.08817304"
                        z3="-0.99114508"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.6926082"
                        y3="1.83575428"
                        z3="0.61609066"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.42979823"
                        y3="0.69334301"
                        z3="-1.53297681"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.09061626"
                        y3="1.65169703"
                        z3="-0.72941726"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.31005327"
                        y3="0.86484105"
                        z3="-0.15785012"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.71342419"
                        y3="2.14451466"
                        z3="-1.47663451"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.40700083"
                        y3="-3.7823308"
                        z3="0.63349265"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.45746047"
                        y3="-2.72260384"
                        z3="2.09008258"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.02081948"
                        y3="-2.23376549"
                        z3="-0.40966801"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.13126399"
                        y3="-1.09976107"
                        z3="0.10832002"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.14453361"
                        y3="-0.07387807"
                        z3="1.56703014"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.61501218"
                        y3="-0.58666352"
                        z3="1.70249182"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.31023547"
                        y3="1.19604725"
                        z3="2.18977058"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.86521543"
                        y3="-0.79691893"
                        z3="-1.646788"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.19585686"
                        y3="2.58264362"
                        z3="1.23940413"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.72175527"
                        y3="0.56070818"
                        z3="-2.58034552"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.90199472"
                        y3="2.25493661"
                        z3="-1.15117775"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.2852803"
                        y3="2.08232162"
                        z3="-2.41772143"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.98603172"
                        y3="3.07184181"
                        z3="-0.94600172"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.63148159"
                        y3="2.0944139"
                        z3="-1.662519"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">236.13939999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H14N2O4/c1-18-11(16)8-13-10(15)7-14-12(17)9-5-3-2-4-6-9/h2-6,13-14H,7-8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,14,15,12,13,7,11,8,9,17,10,6,5,1,4,2,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:32O1O1OO1NNCC3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s5;;s1s6s7;s2s5s8;s6;s8;s8;s12;s13;s14s15;s3s4s11;s3;s7;s7;s5;s11;s11;s6;s12;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000294885</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-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">90</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H14N2O4)]</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="2.65734"
                        y3="-2.93172"
                        z3="-0.26203"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.28326"
                        y3="-0.28368"
                        z3="2.05626"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.00381"
                        y3="0.96201"
                        z3="-0.62767"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.20343"
                        y3="1.7018"
                        z3="-0.41646"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.54288"
                        y3="-1.91101"
                        z3="0.43133"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.31882"
                        y3="-1.07375"
                        z3="1.12331"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.53517"
                        y3="-2.74868"
                        z3="0.98803"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.99278"
                        y3="0.08311"
                        z3="0.36307"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.94096"
                        y3="-2.27128"
                        z3="0.55034"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.88465"
                        y3="-0.70238"
                        z3="1.0049"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.53059"
                        y3="-0.38451"
                        z3="0.70235"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.64572"
                        y3="1.06101"
                        z3="1.15653"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.38618"
                        y3="-0.08817"
                        z3="-0.99115"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.69261"
                        y3="1.83575"
                        z3="0.61609"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.4298"
                        y3="0.69334"
                        z3="-1.53298"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.09062"
                        y3="1.6517"
                        z3="-0.72942"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.31005"
                        y3="0.86484"
                        z3="-0.15785"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.71342"
                        y3="2.14452"
                        z3="-1.47664"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.4070"
                        y3="-3.78233"
                        z3="0.63349"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.45746"
                        y3="-2.7226"
                        z3="2.09008"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.02082"
                        y3="-2.23377"
                        z3="-0.40967"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.13126"
                        y3="-1.09976"
                        z3="0.10832"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.14453"
                        y3="-0.07388"
                        z3="1.56703"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.61501"
                        y3="-0.58666"
                        z3="1.70249"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.31024"
                        y3="1.19605"
                        z3="2.18977"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.86522"
                        y3="-0.79692"
                        z3="-1.64679"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.19586"
                        y3="2.58264"
                        z3="1.2394"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.72176"
                        y3="0.56071"
                        z3="-2.58035"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.9020"
                        y3="2.25494"
                        z3="-1.15118"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.28528"
                        y3="2.08232"
                        z3="-2.41772"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.98603"
                        y3="3.07184"
                        z3="-0.9460"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.63148"
                        y3="2.09441"
                        z3="-1.66252"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
               </bondArray>
               <formula concise="C12H14N2O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">236.13939999999985</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/C12H14N2O4/c1-18-11(16)8-13-10(15)7-14-12(17)9-5-3-2-4-6-9/h2-6,13-14H,7-8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,14,15,12,13,7,11,8,9,17,10,6,5,1,4,2,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:32O1O1OO1NNCC3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s5;;s1s6s7;s2s5s8;s6;s8;s8;s12;s13;s14s15;s3s4s11;s3;s7;s7;s5;s11;s11;s6;s12;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24567.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=000294885-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">000294885</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000119 0.000045 0.104373 0.030570</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">-6.589629e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1293.7299262962</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">208</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">488</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">208</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">66</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">66</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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="2.657337"
                                 y3="-2.931722"
                                 z3="-0.262031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.283256"
                                 y3="-0.283677"
                                 z3="2.056256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.003807"
                                 y3="0.962014"
                                 z3="-0.627666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.203432"
                                 y3="1.7018"
                                 z3="-0.416463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.542878"
                                 y3="-1.911011"
                                 z3="0.431333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.318824"
                                 y3="-1.073748"
                                 z3="1.123308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.53517"
                                 y3="-2.748683"
                                 z3="0.98803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.992782"
                                 y3="0.083113"
                                 z3="0.363073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.940961"
                                 y3="-2.271278"
                                 z3="0.550341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.884646"
                                 y3="-0.702378"
                                 z3="1.004898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.530589"
                                 y3="-0.384507"
                                 z3="0.702351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.645717"
                                 y3="1.06101"
                                 z3="1.15653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.386184"
                                 y3="-0.088173"
                                 z3="-0.991145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.692608"
                                 y3="1.835754"
                                 z3="0.616091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.429798"
                                 y3="0.693343"
                                 z3="-1.532977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.090616"
                                 y3="1.651697"
                                 z3="-0.729417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.310053"
                                 y3="0.864841"
                                 z3="-0.15785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.713424"
                                 y3="2.144515"
                                 z3="-1.476635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.407001"
                                 y3="-3.782331"
                                 z3="0.633493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.45746"
                                 y3="-2.722604"
                                 z3="2.090083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.020819"
                                 y3="-2.233765"
                                 z3="-0.409668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.131264"
                                 y3="-1.099761"
                                 z3="0.10832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.144534"
                                 y3="-0.073878"
                                 z3="1.56703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.615012"
                                 y3="-0.586664"
                                 z3="1.702492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.310235"
                                 y3="1.196047"
                                 z3="2.189771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.865215"
                                 y3="-0.796919"
                                 z3="-1.646788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.195857"
                                 y3="2.582644"
                                 z3="1.239404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.721755"
                                 y3="0.560708"
                                 z3="-2.580346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.901995"
                                 y3="2.254937"
                                 z3="-1.151178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.28528"
                                 y3="2.082322"
                                 z3="-2.417721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.986032"
                                 y3="3.071842"
                                 z3="-0.946002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.631482"
                                 y3="2.094414"
                                 z3="-1.662519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                        </bondArray>
                        <formula concise="C12H14N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">236.13939999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H14N2O4/c1-18-11(16)8-13-10(15)7-14-12(17)9-5-3-2-4-6-9/h2-6,13-14H,7-8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,14,15,12,13,7,11,8,9,17,10,6,5,1,4,2,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:32O1O1OO1NNCC3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s5;;s1s6s7;s2s5s8;s6;s8;s8;s12;s13;s14s15;s3s4s11;s3;s7;s7;s5;s11;s11;s6;s12;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 4.586249 0.000000 3.965094 3.739765 0.000000 4.887104 5.494254 2.330288 0.000000 3.429866 2.314302 3.982632 6.024834 0.000000 2.342183 2.874965 2.703604 3.691383 3.060911 0.000000 2.469767 2.808413 4.305420 5.935954 1.474379 2.450536 0.000000 5.577059 2.433903 4.210315 6.451426 2.466457 4.528381 3.847100 0.000000 1.268593 3.341479 3.441777 4.673204 2.512650 1.380272 1.547816 4.588307 0.000000 4.372725 1.281536 3.711957 5.804212 1.380788 3.227097 2.490688 1.502299 3.263759 0.000000 2.860228 4.048288 2.431692 2.461126 4.358532 1.456239 3.826679 5.553504 2.471827 4.436990 0.000000 6.787975 2.863374 4.981087 7.056611 3.712243 5.404162 4.965903 1.418514 5.701686 2.496778 6.359446 0.000000 5.835622 3.707719 4.528469 6.852540 2.957019 5.251606 4.419248 1.420567 5.085893 2.572169 6.161489 2.449589 0.000000 7.988850 4.264944 5.895719 7.964393 4.898284 6.697745 6.247360 2.454624 6.972025 3.804988 7.557220 1.410065 2.826915 0.000000 7.197889 4.872154 5.515055 7.780089 4.356085 6.574581 5.824430 2.456095 6.478753 3.855729 7.389549 2.825493 1.411906 2.447992 0.000000 8.170743 5.099180 6.134167 8.300101 5.160104 7.207049 6.611419 2.838115 7.308039 4.339097 8.017409 2.448150 2.449640 1.415160 1.414508 0.000000 3.853671 4.374155 1.391563 1.251202 4.785140 2.526268 4.697933 5.385399 3.494451 4.626409 1.532792 6.102235 5.835215 7.111886 6.880841 7.464297 0.000000 5.304189 4.729077 1.484378 2.742280 5.017821 4.181319 5.604127 4.622755 4.864117 4.583969 3.800792 5.206693 4.693334 5.805172 5.344325 5.872656 2.434334 0.000000 2.567004 3.839439 5.162279 6.752110 2.108311 3.351329 1.100251 4.557822 2.154815 3.360417 4.615924 5.748966 4.907966 6.954853 6.280627 7.184340 5.536257 6.425487 0.000000 3.227325 2.549151 4.832573 6.315887 2.100193 2.667969 1.105097 4.105886 2.185240 2.657101 4.103245 4.981663 4.951818 6.338323 6.317122 6.911518 5.104924 6.163422 1.802005 0.000000 3.746702 3.229183 4.405552 6.540758 1.019745 3.853423 2.154020 2.628643 3.113706 2.089183 5.037029 3.993596 2.608812 4.975100 3.953854 4.962127 5.331156 5.271038 2.350513 2.945000 0.000000 2.380273 4.893714 3.052649 2.851201 4.755004 2.077454 4.052743 6.242438 2.522947 5.110882 1.106920 7.189934 6.686498 8.371861 7.942212 8.710433 2.145902 4.345499 4.619754 4.478598 5.300777 0.000000 3.704658 4.459673 3.236120 2.662845 5.161075 2.128344 4.529606 6.256261 3.273829 5.099378 1.105029 6.896665 7.013896 8.122301 8.220047 8.721753 2.133720 4.482796 5.347267 4.569885 5.937451 1.783381 0.000000 3.231886 1.954577 2.824748 4.053018 2.833060 1.033468 2.520087 3.906254 2.066790 2.597752 2.170388 4.600730 4.849097 5.934577 6.128359 6.593833 2.905323 4.192359 3.579712 2.460161 3.757894 3.022611 2.584527 0.000000 6.908443 2.513176 5.157876 7.033925 3.983650 5.264741 5.010130 2.162458 5.725621 2.653346 6.231035 1.094701 3.431212 2.190125 3.919820 3.449497 6.099890 5.525573 5.881294 4.798531 4.492581 7.148152 6.607916 4.338555 0.000000 5.189259 4.059378 4.370559 6.677258 2.703398 5.025560 4.063680 2.197788 4.635524 2.828762 5.899427 3.452488 1.097086 3.923131 2.163736 3.433613 5.635759 4.635477 4.390368 4.802842 2.075571 6.255388 6.853357 4.834652 4.346164 0.000000 8.923497 4.918485 6.674446 8.606151 5.847236 7.471529 7.132240 3.445163 7.854674 4.670169 8.293997 2.173746 3.922184 1.095273 3.441279 2.180366 7.825717 6.518315 7.878219 7.107930 5.999842 9.174988 8.759370 6.635146 2.526147 5.018311 0.000000 7.633116 5.833896 6.062678 8.294159 5.028406 7.271664 6.465817 3.446906 7.063122 4.743263 8.016609 3.920766 2.174938 3.441482 1.095360 2.179966 7.443608 5.767824 6.799807 7.075230 4.451514 8.464986 8.915264 6.938317 5.014984 2.482221 4.347814 0.000000 9.210620 6.169679 7.045269 9.151752 6.233888 8.270046 7.692541 3.933611 8.379012 5.434470 9.028328 3.441187 3.441668 2.182102 2.179842 1.095498 8.387896 6.624340 8.235235 8.000340 5.980118 9.718030 9.728912 7.660908 4.358946 4.333761 2.514141 2.511155 0.000000 5.470472 5.675544 2.130402 2.798060 5.662358 4.743500 6.164465 5.480097 5.280320 5.432983 4.167840 6.175199 5.344974 6.708201 5.947617 6.609679 2.763953 1.102964 6.872554 6.837290 5.795789 4.462532 4.897373 4.954685 6.567589 5.109890 7.458554 6.198889 7.300058 0.000000 6.079576 5.042096 2.133783 2.659754 5.755107 4.645289 6.302697 5.145594 5.548874 5.127528 4.129052 5.469660 5.394813 6.017890 5.944158 6.244147 2.691667 1.102643 7.208872 6.717883 6.121950 4.807898 4.568371 4.531759 5.639999 5.503682 6.575034 6.446372 6.939333 1.798515 0.000000 5.597097 4.507921 2.058282 3.803371 4.669772 4.543700 5.521800 3.877514 5.066631 4.151602 4.488038 4.444659 3.784275 4.894561 4.298113 4.833724 3.309172 1.098937 6.313335 6.108680 4.799257 5.058369 5.241470 4.413480 4.929594 3.820151 5.653559 4.705883 5.559371 1.818110 1.817572 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H14N2O4</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="2.973235"
                                 y3="-1.911319"
                                 z3="-1.31438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.367958"
                                 y3="-0.992121"
                                 z3="1.689815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.469953"
                                 y3="1.606897"
                                 z3="-0.273098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.462257"
                                 y3="2.684135"
                                 z3="0.2751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.338393"
                                 y3="-1.938392"
                                 z3="-0.421983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.299533"
                                 y3="-0.800846"
                                 z3="0.63467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.920242"
                                 y3="-2.661911"
                                 z3="-0.16478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.190148"
                                 y3="-0.424251"
                                 z3="0.179507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.166969"
                                 y3="-1.762767"
                                 z3="-0.346291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.909772"
                                 y3="-1.12456"
                                 z3="0.536025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.311621"
                                 y3="0.241718"
                                 z3="0.53787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.004699"
                                 y3="0.032827"
                                 z3="1.247106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.596719"
                                 y3="-0.177543"
                                 z3="-1.159091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.218499"
                                 y3="0.700275"
                                 z3="0.983504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.808865"
                                 y3="0.497266"
                                 z3="-1.421419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.626384"
                                 y3="0.931254"
                                 z3="-0.35177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.785549"
                                 y3="1.636077"
                                 z3="0.179453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.890881"
                                 y3="2.921278"
                                 z3="-0.647876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.005077"
                                 y3="-3.499232"
                                 z3="-0.873475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.887979"
                                 y3="-3.052721"
                                 z3="0.868403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.771413"
                                 y3="-2.032612"
                                 z3="-1.340404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.026801"
                                 y3="-0.060647"
                                 z3="-0.25103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.88093"
                                 y3="0.346257"
                                 z3="1.479171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.532946"
                                 y3="-0.722606"
                                 z3="1.32335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.661006"
                                 y3="-0.143712"
                                 z3="2.271352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.963413"
                                 y3="-0.469284"
                                 z3="-2.00609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.8443"
                                 y3="1.042142"
                                 z3="1.814843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.111281"
                                 y3="0.690629"
                                 z3="-2.456294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.567861"
                                 y3="1.452122"
                                 z3="-0.557768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.419937"
                                 y3="3.329756"
                                 z3="-1.525244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.97792"
                                 y3="3.630416"
                                 z3="0.191986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.161232"
                                 y3="2.705433"
                                 z3="-0.880537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                        </bondArray>
                        <formula concise="C12H14N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">236.13939999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H14N2O4/c1-18-11(16)8-13-10(15)7-14-12(17)9-5-3-2-4-6-9/h2-6,13-14H,7-8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,14,15,12,13,7,11,8,9,17,10,6,5,1,4,2,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:32O1O1OO1NNCC3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s5;;s1s6s7;s2s5s8;s6;s8;s8;s12;s13;s14s15;s3s4s11;s3;s7;s7;s5;s11;s11;s6;s12;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5953235 0.2565856 0.2089376</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= 9316 NPrTT= 48006 LenC2= 8355 LenP2D= 27051.</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= 208 RedAO= T EigKep= 1.01D-03 NBF= 208</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208</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= 201 201 202 202 202 MxSgAt= 32 MxSgA2= 32.</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">-874.645907793131</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.327299624347</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.318608168784</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.896963525459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.569663901112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.947466502206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.050502976746</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.999393467282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.051926965076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-875.020447650738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021054183456</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-875.023470451369</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003022800630</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-875.023668538666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000198087297</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-875.023687075213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018536547</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-875.023689356902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002281689</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-875.023770622953</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000081266051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-875.023770021281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000601672</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-875.023770955219</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000933938</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-875.023770972817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017598</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-875.023771019281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000046465</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-875.023771021577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002296</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-875.023771021628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-875.023771021664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-875.023771021667</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-875.023771022</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.709344239858e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.632462970947e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.592774849644e+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=240953522.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      151246 IEndB=      151246 NGot=   402653184 MDV=   166264223</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   166264223 LenY=   166220518</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=  21736 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=    32.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     33 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=11111111111111111111111111111111</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= 402652652 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=240811810.</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= 21736 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 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 0 Test12= 9.47D-15 1.01D-09 XBig12= 3.13D+02 8.14D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 96 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 1 Test12= 9.47D-15 1.01D-09 XBig12= 1.16D+02 3.37D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 2 Test12= 9.47D-15 1.01D-09 XBig12= 4.63D-01 9.32D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 3 Test12= 9.47D-15 1.01D-09 XBig12= 1.40D-04 1.37D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">73 vectors produced by pass 4 Test12= 9.47D-15 1.01D-09 XBig12= 2.89D-08 1.77D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 9.47D-15 1.01D-09 XBig12= 4.00D-12 1.98D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 9.47D-15 1.01D-09 XBig12= 7.86D-16 3.15D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 468 with 99 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 154.06 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">192.099 -32.201 131.630 2.948 7.931 138.462</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">315.601 -61.781 218.420 0.787 35.743 316.718</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">PT1994.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-17T02:45:59.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="66">-18.81304 -18.76338 -18.75100 -18.73624 -14.05056 -14.02248 -10.03204 -10.02044 -10.00162 -9.95387 -9.95321 -9.94949 -9.94016 -9.93510 -9.92992 -9.92956 -9.92656 -9.92473 -1.01313 -0.96457 -0.94671 -0.93458 -0.86304 -0.84564 -0.79902 -0.71881 -0.69874 -0.69688 -0.66878 -0.64027 -0.58936 -0.56682 -0.55233 -0.53199 -0.51953 -0.50993 -0.48861 -0.46467 -0.44657 -0.43873 -0.43137 -0.42838 -0.42264 -0.40601 -0.39949 -0.39493 -0.39156 -0.37893 -0.37502 -0.37076 -0.36341 -0.35051 -0.33568 -0.33306 -0.33133 -0.32451 -0.32042 -0.30806 -0.26149 -0.25062 -0.24978 -0.24537 -0.24178 -0.22546 -0.21176 -0.20268</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="142">-0.08889 -0.05962 -0.04772 -0.03160 -0.00798 0.03439 0.03977 0.07806 0.08901 0.09021 0.09325 0.11058 0.11237 0.11763 0.12330 0.13420 0.13465 0.14471 0.14930 0.15004 0.16370 0.16813 0.17349 0.17734 0.18117 0.19232 0.19734 0.20121 0.20761 0.21842 0.22404 0.23291 0.24289 0.25412 0.26161 0.26955 0.27378 0.27617 0.28180 0.29487 0.30369 0.31599 0.31876 0.32641 0.32907 0.33136 0.34418 0.35471 0.36003 0.36806 0.37024 0.37462 0.38130 0.38835 0.38919 0.39575 0.40003 0.40969 0.42901 0.43316 0.44886 0.45494 0.45828 0.48027 0.48734 0.49196 0.50143 0.51357 0.51686 0.55536 0.57531 0.58462 0.60165 0.60649 0.63137 0.64019 0.65030 0.67029 0.68704 0.69302 0.71355 0.71795 0.74162 0.75601 0.76753 0.79082 0.81463 0.83013 0.83653 0.85299 0.86279 0.87212 0.88413 0.90103 0.91055 0.91374 0.93902 0.95428 0.96229 0.98282 0.98744 1.02025 1.03435 1.04267 1.04954 1.06955 1.09203 1.09919 1.11401 1.12770 1.14254 1.16272 1.20672 1.24246 1.25441 1.27043 1.31844 1.45177 1.46702 1.50876 1.63472 1.64705 1.68622 1.73074 22.25756 22.37092 22.42694 22.48055 22.49997 22.53461 22.57387 22.58341 22.58864 22.64687 22.65949 22.75454 31.47191 31.49689 41.48890 41.52366 41.54985 41.56261</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="32">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="32">-0.273456 -0.328124 -0.258493 -0.243090 -0.375116 -0.346278 -0.513914 0.277696 0.254050 0.218828 -0.455290 -0.350811 -0.352967 -0.219217 -0.238959 -0.225464 0.266667 -0.499881 0.248648 0.261212 0.317773 0.282894 0.260611 0.369287 0.276518 0.215445 0.235840 0.233776 0.236163 0.243106 0.245918 0.236628</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">O O O O N N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.273456 -0.328124 -0.258493 -0.243090 -0.057343 0.023010 -0.004054 0.277696 0.254050 0.218828 0.088215 -0.074293 -0.137522 0.016624 -0.005183 0.010699 0.266667 0.225771</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">-2.31444712e+00 2.73873632e-02 -4.06961266e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.92098854e+02 -3.22009473e+01 1.31630188e+02 2.94753585e+00 7.93125585e+00 1.38462323e+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">-6.2479 -3.4449 -0.0011 -0.0007 -0.0003 4.8572 14.0530 19.2056 28.8728</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="90">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="90">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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>
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