<?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-KIMIK2079</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000276034</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="4.1610"
                        y3="-0.32563"
                        z3="-0.00219"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.91345"
                        y3="1.5940"
                        z3="0.00092"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.65418"
                        y3="-0.14006"
                        z3="0.00201"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.95085"
                        y3="-0.58549"
                        z3="0.00021"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-4.40125"
                        y3="0.2742"
                        z3="0.00953"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.7092"
                        y3="-0.54666"
                        z3="0.00384"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.07651"
                        y3="-1.09289"
                        z3="0.00584"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.36925"
                        y3="1.22601"
                        z3="0.00847"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.74335"
                        y3="-1.50051"
                        z3="0.00342"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.03466"
                        y3="0.82094"
                        z3="0.00596"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.83004"
                        y3="0.70913"
                        z3="-0.0025"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.3119"
                        y3="-1.01926"
                        z3="0.00206"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.3867"
                        y3="0.49377"
                        z3="-0.00262"/>
                  <atom elementType="C"
                        id="a14"
                        x3="6.49546"
                        y3="-0.53482"
                        z3="-0.00474"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.97142"
                        y3="0.39131"
                        z3="-0.00012"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-4.86856"
                        y3="-1.83891"
                        z3="0.00436"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.6080"
                        y3="2.28821"
                        z3="0.00909"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.50837"
                        y3="-2.56377"
                        z3="0.00123"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.23633"
                        y3="1.56888"
                        z3="0.00576"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-5.97515"
                        y3="1.67975"
                        z3="0.49092"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-6.19472"
                        y3="0.81423"
                        z3="-1.03564"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-6.49019"
                        y3="-0.00829"
                        z3="0.5028"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.18731"
                        y3="-2.11276"
                        z3="0.00061"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.36471"
                        y3="1.12629"
                        z3="-0.90702"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.36654"
                        y3="1.12453"
                        z3="0.90305"/>
                  <atom elementType="H"
                        id="a26"
                        x3="7.48144"
                        y3="-0.05375"
                        z3="-0.00528"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.43916"
                        y3="-1.18931"
                        z3="0.87638"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.43737"
                        y3="-1.18762"
                        z3="-0.88699"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.21081"
                        y3="-1.57951"
                        z3="-0.00098"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
               </bondArray>
               <formula concise="C11H14N2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">192.1298999999999</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/C11H14N2O2/c1-3-15-11(14)13-12-8-10-6-4-9(2)5-7-10/h4-8,13H,3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,11,13,7,8,9,10,12,5,6,15,3,4,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1/rA:29OO1N2NC3C3C3C3C3C3CC3CCC3HHHHHHHHHHHHHH/rB:;;s3;;;s5;s5;s6s7;s6s8;s5;s3s6;s1;s13;s1s2s4;s7;s8;s9;s10;s11;s11;s11;s12;s13;s13;s14;s14;s14;s4;/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-32256.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=000276034.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">000276034</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">16 16 14 14 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="29">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 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="29">0 0 2 2 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="29">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="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 1 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 10 11 11 11 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">13 15 15 4 12 15 29 7 8 11 9 10 12 9 16 10 17 18 19 20 21 22 23 14 24 25 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.4744 1.3889 1.2041 1.371 1.3063 1.4127 1.0274 1.4051 1.4039 1.4936 1.4069 1.4058 1.4751 1.3941 1.0881 1.3947 1.0887 1.0889 1.094 1.0985 1.1006 1.0981 1.1006 1.5124 1.1039 1.1039 1.0971 1.099 1.099</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="47">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">13 4 3 3 15 7 7 8 9 9 10 5 5 9 5 5 10 6 6 7 6 6 8 5 5 5 20 20 21 3 3 6 1 1 1 14 14 24 13 13 13 26 26 27 1 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">1 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="47">15 12 15 29 29 8 11 11 10 12 12 9 16 16 10 17 17 7 18 18 8 19 19 20 21 22 21 22 22 6 23 23 14 24 25 24 25 25 26 27 28 27 28 28 2 4 4</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="47">115.1598 118.7373 117.2967 123.614 119.0894 119.3222 120.2902 120.3833 119.3006 118.626 122.0734 120.3641 119.9238 119.7121 120.4315 120.0173 119.5511 120.3115 120.2244 119.4641 120.2701 119.7465 119.9834 112.3373 110.6295 112.4051 107.0671 106.9287 107.1659 119.0088 125.8046 115.1866 103.3844 107.5856 107.5864 113.7764 113.776 110.1466 111.1392 111.4899 111.4902 107.9122 107.9125 106.6878 123.8362 105.1782 130.9856</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="56">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">15 15 15 13 13 12 12 4 4 3 3 29 29 8 8 11 11 7 7 11 11 7 7 7 8 8 8 10 10 12 12 9 9 12 12 9 9 10 10 5 5 16 16 5 5 17 17 1 1 1 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">1 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 13 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">13 13 13 15 15 4 4 12 12 15 15 15 15 7 7 7 7 8 8 8 8 11 11 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 9 9 9 9 10 10 10 10 14 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="56">14 24 25 2 4 15 29 6 23 1 2 1 2 9 16 9 16 10 17 10 17 20 21 22 20 21 22 7 18 7 18 8 19 8 19 3 23 3 23 6 18 6 18 6 19 6 19 26 27 28 26 27 28 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="56">179.9916 -59.3341 59.3174 0.0197 -179.9879 179.9852 -0.0089 -179.9929 -0.0104 -179.9927 -0.001 0.0016 179.9933 0.1065 -179.8624 179.3505 -0.6185 -0.1026 179.8655 -179.3458 0.6223 151.1721 -89.2422 30.5144 -29.5921 89.9937 -150.2498 -0.0357 179.9669 179.9623 -0.0351 0.0397 -179.9672 -179.9583 0.0348 179.9785 -0.0059 -0.0235 179.9921 -0.0377 179.9597 179.9313 -0.0713 0.0298 -179.9633 -179.9385 0.0684 179.9991 -59.5623 59.56 63.627 -175.9345 -56.8122 -63.628 56.8105 175.9328</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">142</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">174</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">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 7021 NPrTT= 35868 LenC2= 5823 LenP2D= 19091.</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= 178 RedAO= T EigKep= 7.23D-04 NBF= 178</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178</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 15 out of a maximum of 142</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="81">0.00022 0.00601 0.00699 0.01089 0.01524 0.01573 0.01589 0.01683 0.01734 0.01836 0.01949 0.02022 0.02066 0.02088 0.02095 0.02116 0.02120 0.02360 0.03189 0.05405 0.05625 0.05793 0.05839 0.06770 0.06926 0.07240 0.11100 0.13506 0.14248 0.15109 0.15887 0.15990 0.16000 0.16000 0.16001 0.16007 0.16013 0.16039 0.16131 0.16308 0.21379 0.21854 0.22040 0.22395 0.22546 0.22967 0.23936 0.24548 0.24983 0.25377 0.26584 0.29775 0.31557 0.33203 0.33258 0.33286 0.33546 0.33647 0.33738 0.33789 0.33831 0.33881 0.34044 0.34366 0.34671 0.34913 0.34971 0.35034 0.37674 0.39546 0.41142 0.41860 0.43092 0.44587 0.44742 0.45430 0.48650 0.49967 0.51439 0.68803 0.89901</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.86167761D-09.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00121783 0.00000234 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000226 0.00000003 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="132">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="132">2.81595 2.66657 2.35652 2.60932 2.49057 2.63754 1.94733 2.67825 2.69189 2.86838 2.68411 2.69351 2.77180 2.66700 2.07204 2.65420 2.07338 2.07437 2.06882 2.09024 2.09160 2.08527 2.09760 2.88217 2.08852 2.08851 2.08856 2.08535 2.08536 2.00240 2.04521 2.09859 2.13877 2.04582 2.06004 2.11811 2.10503 2.06997 2.08598 2.12723 2.11150 2.08399 2.08769 2.11921 2.07902 2.08495 2.10645 2.08765 2.08908 2.09919 2.06904 2.11495 1.94262 1.94066 1.94803 1.86648 1.88281 1.87972 2.11374 2.13350 2.03595 1.86364 1.89305 1.89300 1.96273 1.96263 1.88660 1.91411 1.93711 1.93716 1.89046 1.89047 1.89328 2.18864 1.85894 2.23560 -3.14131 -1.02216 1.02287 -0.00003 -3.14155 -3.14108 -0.00027 3.14097 -0.00021 3.14070 -0.00082 -0.00014 3.14152 -0.00127 3.14001 3.13577 -0.00614 0.00117 -3.14007 -3.13591 0.00605 2.18688 -2.01727 0.08216 -0.95939 1.11965 -3.06411 -0.00023 -3.14039 3.13984 -0.00033 0.00012 3.14037 -3.13990 0.00035 -3.14091 0.00029 -0.00090 3.14029 0.00082 3.14098 -3.14046 -0.00030 -0.00061 -3.14082 3.14062 0.00041 3.14092 -1.05412 1.05274 1.06657 -3.12848 -1.02161 -1.06802 1.02012 3.12698</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="132">0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="132">-0.00001 0.00000 -0.00001 0.00003 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00003 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00006 0.00005 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00005 0.00001 -0.00006 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00004 0.00003 0.00004 0.00000 0.00000 -0.00001 0.00001 0.00003 0.00006 0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00001 -0.00018 -0.00014 0.00002 0.00000 0.00017 0.00015 0.00378 0.00384 0.00376 0.00363 0.00369 0.00360 -0.00003 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00004 -0.00001 -0.00004 0.00004 0.00001 -0.00001 -0.00004 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 0.00002 0.00001 0.00001 0.00002 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="132">0.00003 -0.00001 -0.00001 -0.00004 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00005 0.00000 -0.00004 0.00007 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00022 -0.00023 -0.00024 -0.00003 -0.00002 -0.00002 -0.00001 -0.00009 0.00010 0.00002 0.00002 0.00001 0.00001 -0.00005 -0.00006 -0.00015 -0.00016 0.00004 0.00005 0.00015 0.00015 0.00065 0.00059 0.00054 0.00055 0.00048 0.00043 0.00003 0.00003 0.00004 0.00004 -0.00004 -0.00002 -0.00005 -0.00003 0.00019 0.00001 0.00020 0.00002 0.00001 0.00002 0.00002 0.00003 0.00000 -0.00002 0.00000 -0.00002 -0.00006 -0.00006 -0.00005 -0.00004 -0.00004 -0.00004 -0.00005 -0.00005 -0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="132">0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00002 0.00000 0.00003 -0.00003 -0.00001 0.00003 -0.00003 0.00000 -0.00003 0.00000 0.00003 -0.00001 0.00000 0.00000 -0.00004 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00006 0.00006 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00004 -0.00006 0.00000 0.00001 0.00009 -0.00008 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00019 -0.00020 -0.00020 -0.00002 -0.00003 -0.00003 0.00000 -0.00005 0.00016 0.00003 0.00002 0.00000 0.00000 -0.00008 -0.00005 -0.00034 -0.00030 0.00006 0.00005 0.00031 0.00030 0.00443 0.00443 0.00429 0.00417 0.00417 0.00403 0.00000 0.00003 0.00002 0.00005 -0.00003 -0.00001 -0.00005 -0.00003 0.00016 -0.00003 0.00019 -0.00001 0.00005 0.00003 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00004 -0.00004 -0.00005 -0.00002 -0.00001 -0.00002 -0.00004 -0.00003 -0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="132">2.81596 2.66656 2.35650 2.60930 2.49056 2.63757 1.94733 2.67828 2.69186 2.86837 2.68414 2.69348 2.77180 2.66696 2.07205 2.65424 2.07337 2.07437 2.06882 2.09020 2.09164 2.08528 2.09760 2.88216 2.08852 2.08851 2.08856 2.08535 2.08536 2.00241 2.04522 2.09859 2.13878 2.04582 2.06004 2.11805 2.10509 2.06997 2.08597 2.12724 2.11150 2.08398 2.08770 2.11921 2.07903 2.08494 2.10645 2.08764 2.08910 2.09919 2.06906 2.11493 1.94266 1.94059 1.94803 1.86649 1.88290 1.87964 2.11374 2.13350 2.03595 1.86363 1.89303 1.89300 1.96272 1.96264 1.88661 1.91413 1.93710 1.93715 1.89046 1.89047 1.89327 2.18865 1.85894 2.23560 -3.14149 -1.02236 1.02268 -0.00005 -3.14158 -3.14110 -0.00028 3.14091 -0.00005 3.14073 -0.00080 -0.00014 3.14152 -0.00135 3.13996 3.13543 -0.00644 0.00123 -3.14002 -3.13559 0.00635 2.19131 -2.01284 0.08645 -0.95521 1.12382 -3.06007 -0.00022 -3.14036 3.13986 -0.00028 0.00009 3.14035 -3.13995 0.00031 -3.14075 0.00025 -0.00072 3.14028 0.00087 3.14101 -3.14044 -0.00031 -0.00062 -3.14084 3.14063 0.00040 3.14088 -1.05416 1.05269 1.06655 -3.12849 -1.02164 -1.06806 1.02009 3.12694</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">0.000011 0.000003 0.007396 0.001218</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">-1.488104e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 1 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 10 11 11 11 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">13 15 15 4 12 15 29 7 8 11 9 10 12 9 16 10 17 18 19 20 21 22 23 14 24 25 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.4901 1.4111 1.247 1.3808 1.318 1.3957 1.0305 1.4173 1.4245 1.5179 1.4204 1.4253 1.4668 1.4113 1.0965 1.4045 1.0972 1.0977 1.0948 1.1061 1.1068 1.1035 1.11 1.5252 1.1052 1.1052 1.1052 1.1035 1.1035</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="47">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">13 4 3 3 15 7 7 8 9 9 10 5 5 9 5 5 10 6 6 7 6 6 8 5 5 5 20 20 21 3 3 6 1 1 1 14 14 24 13 13 13 26 26 27 1 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">1 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="47">15 12 15 29 29 8 11 11 10 12 12 9 16 16 10 17 17 7 18 18 8 19 19 20 21 22 21 22 22 6 23 23 14 24 25 24 25 25 26 27 28 27 28 28 2 4 4</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="47">114.7288 117.1819 120.2402 122.5427 117.2171 118.0316 121.3587 120.6091 118.6007 119.518 121.8812 120.9803 119.4039 119.6158 121.422 119.1189 119.4591 120.6905 119.6138 119.6957 120.2749 118.5475 121.1776 111.3037 111.1915 111.6138 106.9414 107.8771 107.7001 121.1083 122.2404 116.6514 106.7788 108.4635 108.4611 112.4559 112.4502 108.094 109.6705 110.988 110.9909 108.3154 108.3161 108.4769 125.4 106.5093 128.0907</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="55">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">15 15 15 13 13 12 12 4 4 3 3 29 29 8 8 11 11 7 7 11 11 7 7 7 8 8 8 10 10 12 12 9 9 12 12 9 9 10 10 5 5 16 16 5 5 17 17 1 1 1 24 24 24 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">1 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">13 13 13 15 15 4 4 12 12 15 15 15 15 7 7 7 7 8 8 8 8 11 11 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 9 9 9 9 10 10 10 10 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="55">14 24 25 2 4 15 29 6 23 1 2 1 2 9 16 9 16 10 17 10 17 20 21 22 20 21 22 7 18 7 18 8 19 8 19 3 23 3 23 6 18 6 18 6 19 6 19 26 27 28 26 27 28 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="55">-179.9836 -58.5654 58.6064 -0.0016 -179.9976 -179.9704 -0.0157 179.9643 -0.0119 179.9488 -0.0471 -0.0083 179.9958 -0.0725 179.9094 179.6664 -0.3517 0.0668 -179.9125 -179.6741 0.3466 125.2989 -115.5813 4.7074 -54.9689 64.1509 -175.5604 -0.0129 -179.9309 179.8993 -0.0187 0.0069 179.9299 -179.9032 0.0198 -179.9611 0.0164 -0.0518 179.9256 0.047 179.9649 -179.9349 -0.017 -0.0348 -179.9558 179.9444 0.0234 179.9617 -60.3968 60.3176 61.1101 -179.2485 -58.534 -61.1929 58.4485</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </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="4.160999"
                                 y3="-0.325632"
                                 z3="-0.00219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.913451"
                                 y3="1.593997"
                                 z3="0.00092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.654184"
                                 y3="-0.140064"
                                 z3="0.002013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.950853"
                                 y3="-0.58549"
                                 z3="0.000213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-4.401255"
                                 y3="0.274202"
                                 z3="0.00953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.709197"
                                 y3="-0.546656"
                                 z3="0.003837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.076513"
                                 y3="-1.092888"
                                 z3="0.005842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.369252"
                                 y3="1.226005"
                                 z3="0.008472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.743353"
                                 y3="-1.500513"
                                 z3="0.003416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.034663"
                                 y3="0.820944"
                                 z3="0.005964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.830042"
                                 y3="0.709125"
                                 z3="-0.002495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.311896"
                                 y3="-1.019261"
                                 z3="0.002064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.386703"
                                 y3="0.493772"
                                 z3="-0.002624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="6.495457"
                                 y3="-0.534824"
                                 z3="-0.004737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.971416"
                                 y3="0.391314"
                                 z3="-0.000115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-4.868556"
                                 y3="-1.838912"
                                 z3="0.004358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.607999"
                                 y3="2.288212"
                                 z3="0.009086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.508365"
                                 y3="-2.563766"
                                 z3="0.001234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.236329"
                                 y3="1.568875"
                                 z3="0.005761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-5.975145"
                                 y3="1.679748"
                                 z3="0.490918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-6.194718"
                                 y3="0.814228"
                                 z3="-1.035641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-6.490192"
                                 y3="-0.008288"
                                 z3="0.502804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.187314"
                                 y3="-2.112762"
                                 z3="0.00061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.364707"
                                 y3="1.126286"
                                 z3="-0.907024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.366538"
                                 y3="1.124531"
                                 z3="0.903045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="7.48144"
                                 y3="-0.053745"
                                 z3="-0.005275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.439163"
                                 y3="-1.189307"
                                 z3="0.876381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.437372"
                                 y3="-1.187621"
                                 z3="-0.886987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.210805"
                                 y3="-1.579509"
                                 z3="-0.000979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                        </bondArray>
                        <formula concise="C11H14N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">192.1298999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14N2O2/c1-3-15-11(14)13-12-8-10-6-4-9(2)5-7-10/h4-8,13H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,11,13,7,8,9,10,12,5,6,15,3,4,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1/rA:29OO1N2NC3C3C3C3C3C3CC3CCC3HHHHHHHHHHHHHH/rB:;;s3;;;s5;s5;s6s7;s6s8;s5;s3s6;s1;s13;s1s2s4;s7;s8;s9;s10;s11;s11;s11;s12;s13;s13;s14;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.7382476 0.1714344 0.1618295</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
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                             dictRef="g:totaloccup"
                             rows="178">1.13234 0.85936 0.94689 0.88385 0.97606 1.17770 1.28623 0.15721 0.39513 0.48476 1.13246 0.85922 0.97653 0.82159 1.29469 1.06190 1.05739 0.41906 0.20237 0.37707 1.15986 0.83013 0.90069 0.75438 0.84228 1.17012 0.86882 -0.06641 0.23261 0.26679 1.15915 0.83115 0.83110 0.71766 0.91184 0.98028 1.20927 0.10726 0.18560 0.47250 1.17440 0.81404 0.76189 0.35416 0.91353 0.92396 0.75142 -0.13770 -0.22914 0.20389 1.17434 0.81398 0.75938 0.39501 0.90287 0.92927 0.78643 -0.12897 -0.29291 0.20929 1.17436 0.81404 0.75139 0.53534 0.93426 0.92630 0.77185 0.15028 0.09975 0.24636 1.17436 0.81401 0.75180 0.54056 0.92545 0.93921 0.76519 0.04639 0.19026 0.24939 1.17436 0.81402 0.75263 0.53527 0.93111 0.93644 0.76122 0.07136 0.15993 0.25580 1.17436 0.81399 0.75355 0.55444 0.94897 0.93101 0.74431 0.12130 0.10510 0.21904 1.17416 0.81430 0.72471 0.72205 0.88852 0.93374 0.92788 0.15506 0.24616 0.23352 1.17434 0.81411 0.76477 0.51009 0.90182 0.91622 0.79461 0.05427 0.22796 0.24167 1.17443 0.81423 0.75299 0.59522 0.72802 0.87432 0.98065 0.02308 0.08221 0.20389 1.17419 0.81434 0.72723 0.67419 0.89757 0.89778 0.93699 0.16261 0.17009 0.22771 1.17443 0.81437 0.80312 0.09117 0.83460 0.87391 0.79529 0.08421 0.07215 0.14702 0.52018 0.24365 0.51946 0.24167 0.52002 0.25605 0.51194 0.20856 0.51246 0.25930 0.50929 0.25297 0.51268 0.26122 0.51628 0.26952 0.51381 0.25679 0.51380 0.25678 0.51077 0.27551 0.51049 0.25847 0.51049 0.25849 0.48751 0.20510</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.1715 -3.1482 -0.0735</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.1538</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-61.8148 -84.3995 -91.4240</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.8418 0.3131 -0.0196</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">17.3980 -5.1867 -12.2112 -4.8418 0.3131 -0.0196</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">41.3505 -11.6080 -1.3296 -26.0611 8.9639 -1.6370 10.9343 4.9166 0.4656 0.2331</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6752.2915 -541.4749 -111.9897 74.6036 7.3987 -21.0994 1.6782 7.8802 -0.7313 -1386.9396 -1360.3424 -119.6727 -2.6909 -2.8615 3.2257</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="4.197628"
                                 y3="-0.377352"
                                 z3="0.00122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.992824"
                                 y3="1.654863"
                                 z3="-0.057238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.654546"
                                 y3="-0.005411"
                                 z3="-0.005395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.950886"
                                 y3="-0.480758"
                                 z3="0.006303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-4.492044"
                                 y3="0.248855"
                                 z3="0.001407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.722829"
                                 y3="-0.488821"
                                 z3="0.013421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.102905"
                                 y3="-1.113418"
                                 z3="0.039284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.466805"
                                 y3="1.237341"
                                 z3="-0.029339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.739969"
                                 y3="-1.479729"
                                 z3="0.044798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.107685"
                                 y3="0.883071"
                                 z3="-0.024026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.955266"
                                 y3="0.652282"
                                 z3="-0.012355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.314416"
                                 y3="-0.898353"
                                 z3="0.022232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.469565"
                                 y3="0.398606"
                                 z3="-0.022652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="6.60613"
                                 y3="-0.618043"
                                 z3="0.005714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.026045"
                                 y3="0.408825"
                                 z3="-0.020778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-4.873606"
                                 y3="-1.892922"
                                 z3="0.064947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.747981"
                                 y3="2.297514"
                                 z3="-0.057406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.462307"
                                 y3="-2.541312"
                                 z3="0.074993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.322998"
                                 y3="1.64613"
                                 z3="-0.047014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-6.185888"
                                 y3="1.355846"
                                 z3="0.809401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-6.220705"
                                 y3="1.162655"
                                 z3="-0.95794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-6.619149"
                                 y3="-0.222655"
                                 z3="0.094469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.11337"
                                 y3="-1.989548"
                                 z3="0.053498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.482707"
                                 y3="1.021139"
                                 z3="-0.935746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.484589"
                                 y3="1.07299"
                                 z3="0.852811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="7.577357"
                                 y3="-0.090847"
                                 z3="-0.011312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.562207"
                                 y3="-1.234594"
                                 z3="0.919876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.559568"
                                 y3="-1.287573"
                                 z3="-0.870259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.172169"
                                 y3="-1.48678"
                                 z3="0.035486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                        </bondArray>
                        <formula concise="C11H14N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">192.1298999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14N2O2/c1-3-15-11(14)13-12-8-10-6-4-9(2)5-7-10/h4-8,13H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,11,13,7,8,9,10,12,5,6,15,3,4,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1/rA:29OO1N2NC3C3C3C3C3C3CC3CCC3HHHHHHHHHHHHHH/rB:;;s3;;;s5;s5;s6s7;s6s8;s5;s3s6;s1;s13;s1s2s4;s7;s8;s9;s10;s11;s11;s11;s12;s13;s13;s14;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 2.363233 0.000000 3.562557 2.868229 0.000000 2.249126 2.377089 1.380793 0.000000 8.712206 7.616006 5.152872 6.484112 0.000000 5.921519 5.180517 2.426098 3.673731 2.865809 0.000000 8.333192 7.617221 4.884978 6.086849 1.417270 2.460802 0.000000 7.832733 6.473168 4.304712 5.683706 1.424488 2.454163 2.436268 0.000000 7.024769 6.534599 3.701197 4.796201 2.461637 1.420371 1.411314 2.813585 0.000000 6.430107 5.158678 2.901666 4.281699 2.467396 1.425343 2.823274 1.404544 2.446904 0.000000 10.204979 9.004193 6.642456 7.986950 1.517880 4.383640 2.559611 2.556369 3.858352 3.854514 0.000000 4.542073 4.178883 1.317952 2.303526 4.332331 1.466773 3.794626 3.808071 2.494356 2.528126 5.850201 0.000000 1.490136 2.777341 4.831970 3.627013 9.962764 7.247024 9.691348 8.975646 8.421943 7.592722 11.427652 5.927778 0.000000 2.420503 4.269198 5.983043 4.657268 11.131982 8.329966 10.720539 10.242447 9.385819 8.842217 12.625480 6.926241 1.525176 0.000000 1.411086 1.247015 2.407454 1.395728 7.519824 4.833089 7.289908 6.545504 6.067771 5.155590 8.984614 3.587373 2.443542 3.724536 0.000000 9.197190 8.630320 5.841927 6.969314 2.176428 3.449862 1.096478 3.433151 2.173371 3.919741 2.766592 4.666605 10.594336 11.550462 8.228601 0.000000 8.383976 6.771370 4.968744 6.340342 2.180388 3.445275 3.430712 1.097185 3.910767 2.166180 2.753348 4.691404 9.411175 10.756955 7.032490 4.340710 0.000000 7.003063 6.883590 4.018958 4.871023 3.451128 2.182507 2.175251 3.911281 1.097710 3.444119 4.733650 2.704724 8.459742 9.270400 6.231732 2.496973 5.008466 0.000000 5.879977 4.315843 2.576820 3.904461 3.463751 2.172909 3.917963 2.182505 3.433253 1.094770 4.737810 2.737960 6.906216 8.246232 4.521702 5.014403 2.510966 4.341380 0.000000 10.558150 9.224382 7.021998 8.380046 2.178850 4.894412 3.321019 2.847972 4.527633 4.189255 1.106107 6.338393 11.724257 12.968342 9.297621 3.582009 2.753450 5.439876 4.946252 0.000000 10.575125 9.270525 7.038522 8.390797 2.177991 4.888946 3.264972 2.907205 4.483659 4.226972 1.106828 6.331882 11.752486 12.985654 9.324640 3.492495 2.865873 5.376977 5.005103 1.778210 0.000000 10.818285 9.794800 7.277624 8.574374 2.180724 4.904218 2.669829 3.476232 4.078081 4.646502 1.103480 6.341249 12.105234 13.231486 9.666531 2.416109 3.823340 4.759820 5.617970 1.786199 1.784771 0.000000 4.602892 4.789827 2.128372 2.557309 4.917921 2.200942 4.084628 4.654590 2.675633 3.497891 6.411813 1.110002 6.072746 6.858207 3.951410 4.761230 5.621530 2.412966 3.832944 6.974132 6.946864 6.741568 0.000000 2.117808 2.715309 5.022997 3.951824 10.048400 7.422981 9.868686 8.997893 8.650329 7.646198 11.481112 6.181327 1.105197 2.198942 2.692078 10.804923 9.359819 8.765608 6.891885 11.803122 11.704288 12.209147 6.431090 0.000000 2.117775 2.715817 5.022826 3.951932 10.046756 7.422312 9.867231 8.996258 8.649428 7.645099 11.480235 6.180980 1.105194 2.198868 2.692343 10.803220 9.357794 8.764778 6.890677 11.673985 11.844862 12.196485 6.430800 1.789310 0.000000 3.391874 4.905870 6.923340 5.639992 12.074187 9.308730 11.725047 11.123755 10.410540 9.733895 13.553012 7.933049 2.163904 1.105217 4.578668 12.580928 11.574527 10.334750 9.068334 13.863383 13.887184 14.197511 7.921903 2.545319 2.545761 0.000000 2.677691 4.695127 6.104709 4.761005 11.191098 8.367776 10.702090 10.372683 9.346461 8.974546 12.693167 6.943110 2.179351 1.103520 4.011246 11.486606 10.942159 9.157684 8.450439 13.009094 13.140618 13.245885 6.773766 3.113999 2.547686 1.790474 0.000000 2.677076 4.694742 6.104197 4.760175 11.191897 8.367616 10.702613 10.373548 9.346424 8.974914 12.693310 6.942600 2.179391 1.103525 4.010632 11.487320 10.943452 9.157488 8.450988 13.124617 13.013327 13.256822 6.773050 2.548346 3.113969 1.790485 1.790921 0.000000 2.309651 3.248383 2.121157 1.030484 6.886605 4.020874 6.286173 6.262833 4.912152 4.892534 8.404349 2.555294 3.798800 4.518363 2.079805 7.057533 7.026926 4.753100 4.694479 8.862087 8.857016 8.881935 2.340255 4.265280 4.265275 5.582730 4.485329 4.484342 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.7598553 0.1658452 0.1569128</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 169 169 169 169 169 MxSgAt= 29 MxSgA2= 29.</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 7021 NPrTT= 35868 LenC2= 5795 LenP2D= 18926.</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= 178 RedAO= T EigKep= 7.79D-04 NBF= 178</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 169 169 169 169 169 MxSgAt= 29 MxSgA2= 29.</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">-686.279979190325</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.191485420239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.088493770086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.510011297891</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.318525877651</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.513973132457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003961834566</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.569564287507</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.055591155050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.611423880903</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.041859593396</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.612311211048</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000887330146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.612620348552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000309137503</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.612650606140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030257589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.612652554874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001948734</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.612712879224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000060324349</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.612712709476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000169748</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.612713043489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000334013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.612713072514</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.612713086307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013793</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.612713087307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.612713087358</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">-686.612713087364</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.612713087338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-686.612713087</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">6.839350610512e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.380846352347e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.120800628747e+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=129889722.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      115796 IEndB=      115796 NGot=   402653184 MDV=   275631043</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   275631043 LenY=   275598918</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=  15931 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">6.74833183e-02 -1.23861141e+00 -2.89340586e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="29">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="29">8 8 7 7 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">0.002889693 -0.013489327 -0.000007198</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013931484 0.063639211 0.000075764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003251768 0.000821764 0.000023321</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002846398 0.015466396 -0.000009568</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008460408 -0.000413597 0.001846007</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015954428 -0.009565002 -0.000004056</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002986318 -0.002882370 0.000079324</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004016360 0.003435979 -0.000013594</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000800920 -0.005762679 -0.000543261</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006304894 0.012939415 -0.000497642</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011352929 0.003715152 0.000112120</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016707032 0.005293046 0.000121640</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002725231 -0.003996356 -0.000002800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009323373 -0.002232011 -0.000009878</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000237250 -0.066145711 -0.000074364</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004739558 -0.003134597 0.000341263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002000031 0.004765100 0.000328637</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002434075 -0.005482342 0.000094532</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002098371 -0.001671087 0.000105792</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000526320 0.004001611 0.001092578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002781255 0.000810153 -0.004215266</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002042968 -0.003813456 0.001172007</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005792236 -0.004401702 -0.000009895</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003370424 0.002681512 0.001210614</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003366186 0.002683671 -0.001212845</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004669532 0.002924715 -0.000002249</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001169960 0.000065251 0.003903153</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001177234 0.000072648 -0.003901860</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002192181 -0.000325386 -0.000002276</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.066145711</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011073899</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">-686.620847989668</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.620868298794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020309126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.620910084308</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041785514</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.620909665752</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000418556</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.620910267202</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000601450</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.620910269631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.620910277225</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007594</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.620910277355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.620910277413</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.620910277421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-686.620910277</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.833115797722e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.359465744464e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.110455368928e+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=129889722.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      115796 IEndB=      115796 NGot=   402653184 MDV=   275631043</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   275631043 LenY=   275598918</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=  15931 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="178">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="178">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="178">-18.800358 -18.749034 -14.068356 -14.045405 -10.046489 -9.956088 -9.945246 -9.919678 -9.919642 -9.910947 -9.906356 -9.904154 -9.903226 -9.896354 -9.894739 -1.011020 -0.939637 -0.925076 -0.796580 -0.773459 -0.711744 -0.694053 -0.675850 -0.639930 -0.594388 -0.566269 -0.552061 -0.545052 -0.522896 -0.493186 -0.471273 -0.445849 -0.437265 -0.409198 -0.403723 -0.399619 -0.391034 -0.375240 -0.373116 -0.371388 -0.358192 -0.350295 -0.350147 -0.340143 -0.324135 -0.310110 -0.308272 -0.307472 -0.297188 -0.249944 -0.246750 -0.238755 -0.227945 -0.227893 -0.192292 -0.080587 -0.039055 -0.008404 0.009849 0.044155 0.059234 0.090524 0.092309 0.099871 0.101469 0.103223 0.107565 0.131897 0.136081 0.143285 0.153078 0.157624 0.162900 0.165045 0.168673 0.178767 0.183943 0.189590 0.192677 0.211720 0.215519 0.224054 0.244908 0.245516 0.250875 0.259875 0.262698 0.269213 0.271315 0.272112 0.293660 0.302957 0.307896 0.317480 0.333414 0.340024 0.348108 0.352061 0.353325 0.357106 0.368106 0.378819 0.388133 0.390879 0.397555 0.403091 0.419757 0.427432 0.433620 0.434214 0.447121 0.450630 0.484915 0.500801 0.527513 0.543951 0.544362 0.556931 0.565726 0.584469 0.604742 0.628184 0.638100 0.657742 0.680629 0.684702 0.732074 0.749510 0.757341 0.770690 0.794040 0.817720 0.825110 0.849317 0.864770 0.894217 0.903023 0.927529 0.945441 0.960472 0.975339 0.998504 1.027264 1.044210 1.053920 1.060811 1.063431 1.063853 1.079607 1.085194 1.096883 1.135371 1.187160 1.220841 1.247375 1.268958 1.288524 1.345202 1.381714 1.459011 1.531358 1.647833 1.708119 22.293246 22.354449 22.488534 22.513574 22.570370 22.583820 22.616992 22.637642 22.665986 22.715670 22.782539 31.420919 31.526141 41.511104 41.528646</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">PT2163.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-19T17:55:35.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O N N 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="29">-0.299530 -0.202265 0.040743 -0.405802 0.469555 0.451304 -0.403933 -0.396626 -0.392137 -0.366067 -0.820094 -0.399866 -0.229041 -0.682707 0.309723 0.236170 0.238879 0.223931 0.279497 0.228244 0.237745 0.226095 0.214199 0.229402 0.229419 0.213720 0.231035 0.231018 0.307389</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               dictRef="x:label"
                               size="178">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="178">1.13239 0.85933 0.94840 0.89453 0.96581 1.16481 1.28817 0.17271 0.40026 0.48655 1.13254 0.85916 0.97899 0.84320 1.29317 1.02884 1.05649 0.43659 0.21742 0.39082 1.15990 0.83011 0.90164 0.77131 0.83132 1.16402 0.86801 -0.05842 0.23285 0.26629 1.15915 0.83114 0.83259 0.70952 0.91489 0.98295 1.20447 0.10284 0.18366 0.46727 1.17445 0.81406 0.76067 0.38471 0.90253 0.91535 0.74443 -0.13654 -0.21162 0.20725 1.17436 0.81401 0.75857 0.40757 0.89867 0.92394 0.78469 -0.13046 -0.29711 0.21177 1.17440 0.81406 0.75179 0.54637 0.92517 0.92019 0.76659 0.15294 0.11420 0.25263 1.17439 0.81404 0.75076 0.55701 0.91835 0.93273 0.76132 0.01681 0.17137 0.25061 1.17439 0.81404 0.75231 0.55013 0.92158 0.92966 0.75723 0.07804 0.14751 0.25715 1.17439 0.81401 0.75358 0.56535 0.94286 0.92490 0.74102 0.11260 0.11747 0.22290 1.17419 0.81432 0.72339 0.73176 0.87425 0.93226 0.92492 0.15349 0.24799 0.22900 1.17436 0.81411 0.76563 0.51416 0.90448 0.90663 0.79103 0.04833 0.22241 0.24368 1.17444 0.81424 0.75086 0.59797 0.71580 0.87720 0.98025 0.02017 0.09134 0.19874 1.17422 0.81436 0.72624 0.68149 0.88776 0.89757 0.93481 0.15664 0.16966 0.23047 1.17450 0.81441 0.80361 0.11241 0.82432 0.85995 0.78813 0.07950 0.06903 0.15716 0.51652 0.25267 0.51555 0.25305 0.51570 0.26387 0.51123 0.21077 0.50762 0.26056 0.50698 0.25890 0.51119 0.26502 0.51344 0.28093 0.51315 0.25703 0.51316 0.25703 0.50715 0.27960 0.50886 0.26233 0.50885 0.26233 0.48761 0.20741</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O N N 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="29">-0.312963 -0.237214 0.032974 -0.388495 0.444709 0.453988 -0.418346 -0.347391 -0.382049 -0.369065 -0.805582 -0.384814 -0.221024 -0.673195 0.316989 0.230809 0.231394 0.220427 0.278000 0.231814 0.234122 0.223789 0.205627 0.229821 0.229811 0.213251 0.228809 0.228821 0.304982</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-8.67756915e-02 -1.30897698e+00 3.38343344e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.2206 -3.3271 0.0860</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.3355</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-59.9105 -85.7002 -91.8484</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.1039 0.2083 -0.1537</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">19.2425 -6.5471 -12.6954 -6.1039 0.2083 -0.1537</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">46.2120 -15.4645 0.0513 -30.8769 7.9495 -0.4859 11.7502 3.9187 1.1270 1.3401</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6843.7510 -544.3495 -113.4317 69.4524 4.8462 -8.1827 6.0179 8.4910 6.7431 -1438.0423 -1411.3701 -118.0612 -0.0614 1.7245 1.9225</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-686.6209103</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.048E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.283E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">14.3063562,-4.8676351,-9.4387211,-4.5380983,0.1548438,-0.1142578</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H14N2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0867757 -1.308977 0.0338343</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="4.19762804"
                        y3="-0.37735229"
                        z3="0.00121962">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000006181 -0.000001460 -0.000003972</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000000022 -0.000010302 0.000000876</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000009700 -0.000005556 0.000006220</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000019308 0.000002259 -0.000001418</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000002203 0.000017246 -0.000000932</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000004985 0.000010197 0.000004157</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000010170 -0.000006773 0.000000312</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000010248 -0.000002254 0.000000840</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000014052 -0.000000922 0.000000302</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000009179 -0.000007969 0.000003731</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000004702 -0.000007978 0.000006694</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000002658 0.000000905 -0.000014067</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000007139 0.000002814 0.000003490</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000000301 -0.000000331 -0.000000301</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000007130 0.000010989 0.000001840</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000001911 -0.000000148 -0.000001226</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000001449 -0.000001228 0.000001002</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000000415 0.000001042 -0.000001644</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000000506 0.000000987 -0.000000400</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000003695 0.000002191 -0.000001835</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000001906 0.000001937 -0.000000619</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000000381 -0.000000819 -0.000000065</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000000298 -0.000000463 0.000003064</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000000426 -0.000001129 -0.000000631</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000000658 -0.000000811 -0.000001031</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000000016 -0.000001006 -0.000001229</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000000076 -0.000000221 -0.000001638</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000000547 -0.000000045 -0.000000684</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000001431 -0.000001153 -0.000000836</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="2.99282374"
                        y3="1.65486335"
                        z3="-0.05723776"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.65454609"
                        y3="-0.00541078"
                        z3="-0.00539462"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.95088609"
                        y3="-0.4807581"
                        z3="0.00630322"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-4.49204422"
                        y3="0.24885536"
                        z3="0.00140746"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.72282941"
                        y3="-0.48882101"
                        z3="0.01342127"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.10290457"
                        y3="-1.11341838"
                        z3="0.03928423"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.46680515"
                        y3="1.23734128"
                        z3="-0.02933918"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.73996852"
                        y3="-1.47972897"
                        z3="0.04479766"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.10768494"
                        y3="0.88307073"
                        z3="-0.02402551"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.95526616"
                        y3="0.65228224"
                        z3="-0.01235535"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.31441628"
                        y3="-0.89835298"
                        z3="0.0222321"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.4695648"
                        y3="0.3986064"
                        z3="-0.02265187"/>
                  <atom elementType="C"
                        id="a14"
                        x3="6.60613046"
                        y3="-0.61804291"
                        z3="0.00571398"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.02604511"
                        y3="0.40882473"
                        z3="-0.02077828"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-4.87360581"
                        y3="-1.89292203"
                        z3="0.06494673"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.74798078"
                        y3="2.29751437"
                        z3="-0.05740563"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.4623065"
                        y3="-2.54131192"
                        z3="0.07499311"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.3229984"
                        y3="1.64613019"
                        z3="-0.04701439"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-6.18588818"
                        y3="1.35584556"
                        z3="0.80940145"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-6.22070463"
                        y3="1.16265527"
                        z3="-0.95793974"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-6.61914876"
                        y3="-0.2226552"
                        z3="0.09446873"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.1133704"
                        y3="-1.98954849"
                        z3="0.05349785"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.4827069"
                        y3="1.02113896"
                        z3="-0.93574647"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.48458924"
                        y3="1.07298989"
                        z3="0.85281079"/>
                  <atom elementType="H"
                        id="a26"
                        x3="7.57735674"
                        y3="-0.0908474"
                        z3="-0.01131165"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.56220709"
                        y3="-1.23459419"
                        z3="0.91987615"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.55956814"
                        y3="-1.28757265"
                        z3="-0.87025924"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.1721693"
                        y3="-1.48678004"
                        z3="0.03548635"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">192.1298999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H14N2O2/c1-3-15-11(14)13-12-8-10-6-4-9(2)5-7-10/h4-8,13H,3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,11,13,7,8,9,10,12,5,6,15,3,4,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1/rA:29OO1N2NC3C3C3C3C3C3CC3CCC3HHHHHHHHHHHHHH/rB:;;s3;;;s5;s5;s6s7;s6s8;s5;s3s6;s1;s13;s1s2s4;s7;s8;s9;s10;s11;s11;s11;s12;s13;s13;s14;s14;s14;s4;/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-KIMIK2079</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000276034</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">81</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H14N2O2)]</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="4.19763"
                        y3="-0.37735"
                        z3="0.00122"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.99282"
                        y3="1.65486"
                        z3="-0.05724"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.65455"
                        y3="-0.00541"
                        z3="-0.0054"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.95089"
                        y3="-0.48076"
                        z3="0.0063"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-4.49204"
                        y3="0.24886"
                        z3="0.00141"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.72283"
                        y3="-0.48882"
                        z3="0.01342"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.1029"
                        y3="-1.11342"
                        z3="0.03928"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.46681"
                        y3="1.23734"
                        z3="-0.02934"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.73997"
                        y3="-1.47973"
                        z3="0.0448"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.10769"
                        y3="0.88307"
                        z3="-0.02403"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.95527"
                        y3="0.65228"
                        z3="-0.01236"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.31442"
                        y3="-0.89835"
                        z3="0.02223"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.46957"
                        y3="0.39861"
                        z3="-0.02265"/>
                  <atom elementType="C"
                        id="a14"
                        x3="6.60613"
                        y3="-0.61804"
                        z3="0.00571"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.02604"
                        y3="0.40883"
                        z3="-0.02078"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-4.87361"
                        y3="-1.89292"
                        z3="0.06495"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.74798"
                        y3="2.29751"
                        z3="-0.05741"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.46231"
                        y3="-2.54131"
                        z3="0.07499"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.3230"
                        y3="1.64613"
                        z3="-0.04701"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-6.18589"
                        y3="1.35585"
                        z3="0.8094"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-6.2207"
                        y3="1.16265"
                        z3="-0.95794"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-6.61915"
                        y3="-0.22266"
                        z3="0.09447"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.11337"
                        y3="-1.98955"
                        z3="0.0535"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.48271"
                        y3="1.02114"
                        z3="-0.93575"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.48459"
                        y3="1.07299"
                        z3="0.85281"/>
                  <atom elementType="H"
                        id="a26"
                        x3="7.57736"
                        y3="-0.09085"
                        z3="-0.01131"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.56221"
                        y3="-1.23459"
                        z3="0.91988"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.55957"
                        y3="-1.28757"
                        z3="-0.87026"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.17217"
                        y3="-1.48678"
                        z3="0.03549"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
               </bondArray>
               <formula concise="C11H14N2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">192.1298999999999</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/C11H14N2O2/c1-3-15-11(14)13-12-8-10-6-4-9(2)5-7-10/h4-8,13H,3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,11,13,7,8,9,10,12,5,6,15,3,4,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1/rA:29OO1N2NC3C3C3C3C3C3CC3CCC3HHHHHHHHHHHHHH/rB:;;s3;;;s5;s5;s6s7;s6s8;s5;s3s6;s1;s13;s1s2s4;s7;s8;s9;s10;s11;s11;s11;s12;s13;s13;s14;s14;s14;s4;/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-578.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=000276034-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">000276034</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">16 16 14 14 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="29">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 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="29">0 0 2 2 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="29">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">0.000027 0.000009 0.012740 0.003985</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">-2.048765e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">879.0779223530</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">178</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">416</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">178</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">55</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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="4.197628"
                                 y3="-0.377352"
                                 z3="0.00122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.992824"
                                 y3="1.654863"
                                 z3="-0.057238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.654546"
                                 y3="-0.005411"
                                 z3="-0.005395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.950886"
                                 y3="-0.480758"
                                 z3="0.006303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-4.492044"
                                 y3="0.248855"
                                 z3="0.001407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.722829"
                                 y3="-0.488821"
                                 z3="0.013421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.102905"
                                 y3="-1.113418"
                                 z3="0.039284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.466805"
                                 y3="1.237341"
                                 z3="-0.029339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.739969"
                                 y3="-1.479729"
                                 z3="0.044798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.107685"
                                 y3="0.883071"
                                 z3="-0.024026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.955266"
                                 y3="0.652282"
                                 z3="-0.012355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.314416"
                                 y3="-0.898353"
                                 z3="0.022232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.469565"
                                 y3="0.398606"
                                 z3="-0.022652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="6.60613"
                                 y3="-0.618043"
                                 z3="0.005714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.026045"
                                 y3="0.408825"
                                 z3="-0.020778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-4.873606"
                                 y3="-1.892922"
                                 z3="0.064947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.747981"
                                 y3="2.297514"
                                 z3="-0.057406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.462307"
                                 y3="-2.541312"
                                 z3="0.074993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.322998"
                                 y3="1.64613"
                                 z3="-0.047014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-6.185888"
                                 y3="1.355846"
                                 z3="0.809401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-6.220705"
                                 y3="1.162655"
                                 z3="-0.95794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-6.619149"
                                 y3="-0.222655"
                                 z3="0.094469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.11337"
                                 y3="-1.989548"
                                 z3="0.053498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.482707"
                                 y3="1.021139"
                                 z3="-0.935746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.484589"
                                 y3="1.07299"
                                 z3="0.852811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="7.577357"
                                 y3="-0.090847"
                                 z3="-0.011312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.562207"
                                 y3="-1.234594"
                                 z3="0.919876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.559568"
                                 y3="-1.287573"
                                 z3="-0.870259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.172169"
                                 y3="-1.48678"
                                 z3="0.035486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                        </bondArray>
                        <formula concise="C11H14N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">192.1298999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14N2O2/c1-3-15-11(14)13-12-8-10-6-4-9(2)5-7-10/h4-8,13H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,11,13,7,8,9,10,12,5,6,15,3,4,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1/rA:29OO1N2NC3C3C3C3C3C3CC3CCC3HHHHHHHHHHHHHH/rB:;;s3;;;s5;s5;s6s7;s6s8;s5;s3s6;s1;s13;s1s2s4;s7;s8;s9;s10;s11;s11;s11;s12;s13;s13;s14;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 2.363232 0.000000 3.562557 2.868230 0.000000 2.249126 2.377088 1.380793 0.000000 8.712206 7.616006 5.152872 6.484112 0.000000 5.921519 5.180517 2.426098 3.673731 2.865809 0.000000 8.333192 7.617222 4.884979 6.086849 1.417269 2.460803 0.000000 7.832733 6.473168 4.304711 5.683706 1.424488 2.454163 2.436268 0.000000 7.024769 6.534600 3.701198 4.796201 2.461636 1.420372 1.411315 2.813584 0.000000 6.430107 5.158678 2.901666 4.281699 2.467396 1.425343 2.823275 1.404544 2.446905 0.000000 10.204979 9.004193 6.642456 7.986950 1.517881 4.383640 2.559610 2.556369 3.858351 3.854514 0.000000 4.542073 4.178883 1.317951 2.303526 4.332331 1.466772 3.794627 3.808071 2.494357 2.528127 5.850201 0.000000 1.490136 2.777341 4.831970 3.627013 9.962764 7.247024 9.691348 8.975646 8.421944 7.592722 11.427652 5.927778 0.000000 2.420503 4.269197 5.983042 4.657268 11.131981 8.329965 10.720539 10.242446 9.385819 8.842217 12.625479 6.926240 1.525175 0.000000 1.411086 1.247014 2.407454 1.395729 7.519823 4.833088 7.289908 6.545503 6.067772 5.155590 8.984614 3.587373 2.443542 3.724536 0.000000 9.197190 8.630320 5.841927 6.969314 2.176427 3.449862 1.096479 3.433151 2.173371 3.919741 2.766591 4.666605 10.594336 11.550462 8.228601 0.000000 8.383976 6.771370 4.968744 6.340342 2.180388 3.445275 3.430711 1.097185 3.910767 2.166180 2.753348 4.691405 9.411175 10.756955 7.032490 4.340709 0.000000 7.003064 6.883591 4.018959 4.871024 3.451127 2.182507 2.175251 3.911281 1.097710 3.444120 4.733649 2.704724 8.459743 9.270400 6.231732 2.496973 5.008465 0.000000 5.879976 4.315843 2.576820 3.904460 3.463752 2.172909 3.917963 2.182505 3.433254 1.094770 4.737810 2.737960 6.906216 8.246231 4.521702 5.014403 2.510966 4.341380 0.000000 10.558150 9.224382 7.021998 8.380046 2.178851 4.894413 3.321018 2.847971 4.527633 4.189255 1.106107 6.338393 11.724257 12.968341 9.297621 3.582009 2.753449 5.439876 4.946252 0.000000 10.575125 9.270526 7.038522 8.390797 2.177991 4.888947 3.264972 2.907205 4.483659 4.226972 1.106829 6.331883 11.752487 12.985654 9.324640 3.492495 2.865873 5.376977 5.005104 1.778210 0.000000 10.818285 9.794800 7.277624 8.574374 2.180724 4.904219 2.669829 3.476232 4.078080 4.646502 1.103479 6.341249 12.105234 13.231486 9.666531 2.416109 3.823339 4.759820 5.617970 1.786199 1.784771 0.000000 4.602892 4.789826 2.128371 2.557309 4.917921 2.200942 4.084629 4.654589 2.675633 3.497891 6.411813 1.110002 6.072746 6.858206 3.951409 4.761230 5.621530 2.412967 3.832944 6.974133 6.946865 6.741569 0.000000 2.117808 2.715308 5.022997 3.951824 10.048400 7.422981 9.868687 8.997893 8.650330 7.646198 11.481112 6.181327 1.105197 2.198942 2.692078 10.804923 9.359819 8.765609 6.891885 11.803121 11.704289 12.209148 6.431090 0.000000 2.117774 2.715816 5.022826 3.951932 10.046755 7.422311 9.867231 8.996258 8.649429 7.645099 11.480235 6.180980 1.105195 2.198868 2.692343 10.803220 9.357794 8.764778 6.890676 11.673985 11.844862 12.196485 6.430800 1.789309 0.000000 3.391874 4.905869 6.923341 5.639993 12.074187 9.308730 11.725047 11.123755 10.410541 9.733895 13.553012 7.933049 2.163904 1.105218 4.578668 12.580929 11.574527 10.334751 9.068334 13.863384 13.887184 14.197512 7.921903 2.545319 2.545762 0.000000 2.677691 4.695126 6.104709 4.761005 11.191098 8.367775 10.702090 10.372683 9.346461 8.974546 12.693167 6.943109 2.179350 1.103520 4.011246 11.486606 10.942159 9.157685 8.450438 13.009093 13.140618 13.245885 6.773765 3.113998 2.547686 1.790474 0.000000 2.677076 4.694741 6.104196 4.760174 11.191896 8.367616 10.702613 10.373548 9.346424 8.974914 12.693310 6.942600 2.179391 1.103525 4.010632 11.487320 10.943452 9.157488 8.450988 13.124617 13.013327 13.256822 6.773049 2.548346 3.113970 1.790485 1.790921 0.000000 2.309651 3.248383 2.121157 1.030484 6.886605 4.020873 6.286173 6.262832 4.912152 4.892534 8.404349 2.555294 3.798800 4.518363 2.079805 7.057532 7.026926 4.753101 4.694478 8.862087 8.857016 8.881935 2.340254 4.265280 4.265275 5.582730 4.485329 4.484342 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H14N2O2</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="-4.024926"
                                 y3="-0.35179"
                                 z3="-0.000221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.807205"
                                 y3="1.673554"
                                 z3="0.001543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.479546"
                                 y3="-0.002378"
                                 z3="0.00189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.778889"
                                 y3="-0.469602"
                                 z3="0.00166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="4.668573"
                                 y3="0.218814"
                                 z3="-0.003172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.894706"
                                 y3="-0.501255"
                                 z3="0.001269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.270764"
                                 y3="-1.141479"
                                 z3="-0.002306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.649649"
                                 y3="1.214283"
                                 z3="-0.00285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.905517"
                                 y3="-1.499112"
                                 z3="0.000372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.288294"
                                 y3="0.868668"
                                 z3="-0.000312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="6.134329"
                                 y3="0.613147"
                                 z3="0.001497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.48371"
                                 y3="-0.901896"
                                 z3="0.001822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.291896"
                                 y3="0.432615"
                                 z3="-0.001057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-6.434913"
                                 y3="-0.577172"
                                 z3="-0.002005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.848361"
                                 y3="0.427219"
                                 z3="0.001091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="5.036488"
                                 y3="-1.92629"
                                 z3="-0.004044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.937575"
                                 y3="2.273013"
                                 z3="-0.004972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.621098"
                                 y3="-2.559335"
                                 z3="0.000414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.508483"
                                 y3="1.637052"
                                 z3="-0.000798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="6.37076"
                                 y3="1.291149"
                                 z3="-0.839862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="6.401541"
                                 y3="1.148975"
                                 z3="0.932387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="6.792754"
                                 y3="-0.268724"
                                 z3="-0.078794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.275718"
                                 y3="-1.992237"
                                 z3="0.001785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.302488"
                                 y3="1.081387"
                                 z3="0.893618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.301208"
                                 y3="1.08146"
                                 z3="-0.895691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-7.402764"
                                 y3="-0.043532"
                                 z3="-0.001956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.3935"
                                 y3="-1.220191"
                                 z3="-0.897867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.394032"
                                 y3="-1.221351"
                                 z3="0.893053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.006574"
                                 y3="-1.474618"
                                 z3="0.001205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                        </bondArray>
                        <formula concise="C11H14N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">192.1298999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14N2O2/c1-3-15-11(14)13-12-8-10-6-4-9(2)5-7-10/h4-8,13H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,11,13,7,8,9,10,12,5,6,15,3,4,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1/rA:29OO1N2NC3C3C3C3C3C3CC3CCC3HHHHHHHHHHHHHH/rB:;;s3;;;s5;s5;s6s7;s6s8;s5;s3s6;s1;s13;s1s2s4;s7;s8;s9;s10;s11;s11;s11;s12;s13;s13;s14;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.7598559 0.1658452 0.1569128</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= 7021 NPrTT= 35868 LenC2= 5795 LenP2D= 18926.</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= 178 RedAO= T EigKep= 7.79D-04 NBF= 178</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 169 169 169 169 169 MxSgAt= 29 MxSgA2= 29.</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">-686.296438512290</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.153028271419</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.143410240871</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.509334447387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.356306175968</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.519365008741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010030561354</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.549816781275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.030451772534</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.619799278254</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.069982496978</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.620440350183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000641071929</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.620805689015</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000365338833</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.620857798884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000052109868</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.620867569654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009770771</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.620908105695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040536040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.620907439985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000665710</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.620908322658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000882673</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.620908343508</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020850</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.620908365724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.620908368065</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002341</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.620908368186</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.620908368208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.620908368215</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-686.620908368</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">6.833115787922e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.359465812102e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.110455402588e+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=129890018.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      116092 IEndB=      116092 NGot=   402653184 MDV=   275630747</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   275630747 LenY=   275598622</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=  15931 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=    29.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     30 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=11111111111111111111111111111</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= 402652712 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=129782639.</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= 15931 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 0 Test12= 7.52D-15 1.11D-09 XBig12= 7.66D+02 2.43D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 87 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 1 Test12= 7.52D-15 1.11D-09 XBig12= 2.58D+02 3.51D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 2 Test12= 7.52D-15 1.11D-09 XBig12= 8.20D-01 1.36D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 3 Test12= 7.52D-15 1.11D-09 XBig12= 4.16D-04 1.78D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">59 vectors produced by pass 4 Test12= 7.52D-15 1.11D-09 XBig12= 6.19D-08 3.07D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">9 vectors produced by pass 5 Test12= 7.52D-15 1.11D-09 XBig12= 3.36D-12 2.12D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.52D-15 1.11D-09 XBig12= 8.86D-16 3.10D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 418 with 90 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 168.58 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">298.711 -2.789 136.131 0.133 0.008 70.909</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">488.053 -24.897 289.265 0.216 0.013 107.063</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">PT1047S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-19T18:00:32.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="55">-18.80036 -18.74903 -14.06836 -14.04541 -10.04649 -9.95609 -9.94525 -9.91968 -9.91964 -9.91095 -9.90636 -9.90415 -9.90323 -9.89635 -9.89474 -1.01102 -0.93964 -0.92508 -0.79658 -0.77346 -0.71174 -0.69405 -0.67585 -0.63993 -0.59439 -0.56627 -0.55206 -0.54505 -0.52290 -0.49319 -0.47127 -0.44585 -0.43727 -0.40920 -0.40372 -0.39962 -0.39103 -0.37524 -0.37312 -0.37139 -0.35819 -0.35030 -0.35015 -0.34014 -0.32414 -0.31011 -0.30827 -0.30747 -0.29719 -0.24994 -0.24675 -0.23875 -0.22794 -0.22789 -0.19229</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="123">-0.08059 -0.03905 -0.00840 0.00985 0.04415 0.05923 0.09052 0.09231 0.09987 0.10147 0.10322 0.10757 0.13190 0.13608 0.14329 0.15308 0.15762 0.16290 0.16504 0.16867 0.17877 0.18394 0.18959 0.19268 0.21172 0.21552 0.22405 0.24491 0.24552 0.25088 0.25988 0.26270 0.26921 0.27131 0.27211 0.29366 0.30296 0.30790 0.31747 0.33341 0.34002 0.34811 0.35207 0.35332 0.35711 0.36811 0.37882 0.38813 0.39087 0.39755 0.40309 0.41975 0.42743 0.43362 0.43421 0.44712 0.45063 0.48492 0.50080 0.52751 0.54395 0.54436 0.55693 0.56573 0.58447 0.60474 0.62818 0.63810 0.65774 0.68063 0.68470 0.73207 0.74951 0.75734 0.77069 0.79404 0.81772 0.82511 0.84932 0.86477 0.89422 0.90302 0.92753 0.94544 0.96047 0.97534 0.99850 1.02727 1.04421 1.05392 1.06081 1.06343 1.06385 1.07961 1.08519 1.09689 1.13537 1.18716 1.22084 1.24738 1.26896 1.28852 1.34520 1.38171 1.45901 1.53136 1.64783 1.70812 22.29325 22.35445 22.48853 22.51357 22.57037 22.58382 22.61699 22.63764 22.66599 22.71567 22.78254 31.42092 31.52614 41.51110 41.52865</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="29">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O N N 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="29">-0.312962 -0.237218 0.032974 -0.388495 0.444710 0.453988 -0.418332 -0.347389 -0.382071 -0.369052 -0.805566 -0.384819 -0.221027 -0.673194 0.316996 0.230803 0.231393 0.220431 0.277999 0.231810 0.234118 0.223781 0.205627 0.229819 0.229813 0.213251 0.228811 0.228820 0.304982</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">O O N N C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.312962 -0.237218 0.032974 -0.083513 0.444710 0.453988 -0.187529 -0.115996 -0.161640 -0.091054 -0.115857 -0.179191 0.238604 -0.002312 0.316996</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">7.84425485e-02 -1.30993502e+00 4.20744474e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.98711327e+02 -2.78880534e+00 1.36131178e+02 1.33088657e-01 8.15383835e-03 7.09087152e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-0.0007 -0.0006 0.0007 3.7480 6.8128 14.1124 30.4939 40.3781 46.4136</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,11,13,7,8,9,10,12,5,6,15,3,4,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1/rA:29OO1N2NC3C3C3C3C3C3CC3CCC3HHHHHHHHHHHHHH/rB:;;s3;;;s5;s5;s6s7;s6s8;s5;s3s6;s1;s13;s1s2s4;s7;s8;s9;s10;s11;s11;s11;s12;s13;s13;s14;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
