<?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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000040146</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.0708"
                        y3="-1.1466"
                        z3="-1.7305"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.5808"
                        y3="0.9382"
                        z3="-0.8528"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-4.7956"
                        y3="-0.6288"
                        z3="1.3569"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.5902"
                        y3="-0.0882"
                        z3="-0.4579"/>
                  <atom elementType="C" id="a5" x3="3.4459" y3="1.2085" z3="0.3858"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.5284"
                        y3="-1.2051"
                        z3="0.4548"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.2637"
                        y3="-1.2650"
                        z3="-0.1308"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.1814"
                        y3="1.1485"
                        z3="-0.1997"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.9274"
                        y3="1.0139"
                        z3="-1.3720"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.1194"
                        y3="0.0317"
                        z3="0.7131"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.2713"
                        y3="-0.1510"
                        z3="-1.0683"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.9315"
                        y3="0.4382"
                        z3="-0.4158"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.0781"
                        y3="2.5308"
                        z3="0.6621"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.2487"
                        y3="-2.4633"
                        z3="0.8044"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.5268"
                        y3="1.2559"
                        z3="0.5310"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.2569"
                        y3="-0.9065"
                        z3="-0.4870"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.4475"
                        y3="0.6772"
                        z3="1.3895"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.1895"
                        y3="-1.3886"
                        z3="0.4172"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.8073"
                        y3="-2.2333"
                        z3="-0.3228"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.6953"
                        y3="2.0822"
                        z3="-0.4698"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.9761"
                        y3="0.4941"
                        z3="-2.3362"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.1449"
                        y3="2.0699"
                        z3="-1.5697"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.1037"
                        y3="0.0777"
                        z3="1.1732"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.2935"
                        y3="1.6954"
                        z3="-0.2418"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.1688"
                        y3="2.4486"
                        z3="0.7188"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.8521"
                        y3="3.2467"
                        z3="-0.1355"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.7102"
                        y3="2.9319"
                        z3="1.6117"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.3342"
                        y3="-2.3253"
                        z3="0.7547"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.9819"
                        y3="-2.7796"
                        z3="1.8176"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.9968"
                        y3="-3.2692"
                        z3="0.1067"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.2887"
                        y3="2.3109"
                        z3="0.6091"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.8102"
                        y3="-1.5692"
                        z3="-1.2193"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.9448"
                        y3="1.2685"
                        z3="2.1511"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.4839"
                        y3="-2.4329"
                        z3="0.4078"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
               </bondArray>
               <formula concise="C 15 H 16 N 2 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">224.17329999999987</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/C15H16N2O/c1-11-7-12(2)9-14(8-11)15(18)17-10-13-3-5-16-6-4-13/h3-9,17H,10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,15,16,17,18,10,8,7,9,5,6,12,4,11,3,2,1/E:(1,2)(3,4)(5,6)(8,9)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:34O1NN2C3C3C3C3C3CC3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s4s5;s2;s5s6;s1s2s4;s9;s5;s6;s12;s12;s3s15;s3s16;s7;s8;s9;s9;s10;s2;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15850.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=000040146.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000040146</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 8 9 9 9 10 12 12 13 13 13 14 14 14 15 15 16 16 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">11 9 11 24 17 18 7 8 11 8 10 13 7 10 14 19 20 12 21 22 23 15 16 25 26 27 28 29 30 17 31 18 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.2437 1.4452 1.3996 1.0145 1.352 1.3519 1.3948 1.3949 1.4547 1.3948 1.3948 1.4915 1.395 1.3949 1.4913 1.0876 1.0868 1.5013 1.0965 1.0961 1.0875 1.3854 1.3853 1.0953 1.0953 1.0945 1.0954 1.0944 1.0953 1.3855 1.0844 1.3855 1.084 1.0849 1.085</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="58">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">9 9 11 17 7 7 8 8 8 10 7 7 10 4 4 6 4 4 5 2 2 2 12 12 21 5 5 6 1 1 2 9 9 15 5 5 5 25 25 26 6 6 6 28 28 29 12 12 17 12 12 18 3 3 15 3 3 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">11 24 24 18 8 11 11 10 13 13 10 14 14 6 19 19 5 20 20 12 21 22 21 22 22 6 23 23 2 4 4 15 16 16 25 26 27 26 27 27 28 29 30 29 30 30 17 31 31 18 32 32 15 33 33 16 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="58">123.5542 116.1768 120.0773 116.3739 119.9984 119.9857 120.0159 119.9975 120.0127 119.9897 119.9955 120.0038 120.0007 119.9992 120.4744 119.5252 120.007 121.7462 118.2221 111.9797 109.4188 107.4661 110.4006 110.5842 106.8155 120.0024 120.041 119.9562 122.5137 120.4896 116.9873 119.7562 119.7736 120.4702 111.4176 110.9222 110.0685 106.9909 108.5008 108.8382 111.2053 110.0659 111.1215 108.6628 106.9599 108.7232 117.5464 121.9451 120.5084 117.5358 122.0971 120.3667 124.0304 115.1759 120.7937 124.0433 115.1691 120.7876</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="76">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">11 11 11 24 24 24 9 9 24 24 18 18 17 17 8 8 11 11 7 7 11 11 7 7 8 8 10 10 13 13 8 8 13 13 8 8 8 10 10 10 10 10 14 14 7 7 14 14 7 7 7 10 10 10 2 2 21 21 22 22 9 9 16 16 9 9 15 15 12 12 31 31 12 12 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">9 9 9 9 9 9 11 11 11 11 17 17 18 18 7 7 7 7 8 8 8 8 11 11 11 11 8 8 8 8 10 10 10 10 13 13 13 13 13 13 7 7 7 7 10 10 10 10 14 14 14 14 14 14 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="76">12 21 22 12 21 22 1 4 1 4 15 33 16 34 6 19 6 19 5 20 5 20 1 2 1 2 4 20 4 20 6 23 6 23 25 26 27 25 26 27 4 19 4 19 5 23 5 23 28 29 30 28 29 30 15 16 15 16 15 16 17 31 17 31 18 32 18 32 3 33 3 33 3 34 3 34</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="76">89.9969 -32.7455 -148.371 -84.9616 152.296 36.6705 0.004 -178.8846 174.775 -4.1136 0.0071 -179.9575 -0.0206 -179.9394 0.0129 179.6032 -179.9879 -0.3976 -0.0127 178.1469 179.9882 -1.8523 -25.9196 152.9929 154.0796 -27.008 0.004 -178.2197 -179.9923 1.7839 0.0043 -179.7608 -179.9994 0.2355 -156.3971 -37.3182 83.1926 23.6066 142.6855 -96.8037 -0.0046 -179.5988 -179.991 0.4148 -0.004 179.7613 179.9823 -0.2523 150.6792 -88.8475 31.6471 -29.3072 91.1662 -148.3393 90.0006 -90.0445 -147.816 32.1389 -29.8224 150.1325 179.9512 -0.1518 -0.0034 179.8936 -179.9633 -0.184 -0.0087 179.7706 0.0044 179.967 -179.8941 0.0685 0.0217 179.9361 -179.7616 0.1528</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">179</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">204</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">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 9870 NPrTT= 50512 LenC2= 8642 LenP2D= 27959.</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= 212 RedAO= T EigKep= 6.64D-04 NBF= 212</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212</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 34 out of a maximum of 179</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="96">0.00017 0.00080 0.00154 0.00296 0.00648 0.01220 0.01568 0.01605 0.01665 0.01783 0.01961 0.02095 0.02101 0.02164 0.02180 0.02195 0.02225 0.02257 0.02302 0.02317 0.02334 0.02443 0.02571 0.02765 0.04995 0.05503 0.06322 0.07135 0.07160 0.07210 0.07295 0.09838 0.13645 0.14659 0.15376 0.15672 0.15849 0.15952 0.15998 0.16002 0.16016 0.16063 0.16078 0.16114 0.16152 0.16195 0.16635 0.20391 0.21246 0.22225 0.22595 0.22917 0.23038 0.23494 0.23621 0.24189 0.24696 0.25139 0.25564 0.26618 0.30687 0.32022 0.33321 0.33401 0.34150 0.34197 0.34203 0.34217 0.34243 0.34300 0.34540 0.34671 0.35073 0.35108 0.35228 0.35395 0.35427 0.35458 0.35578 0.36417 0.40091 0.42382 0.42601 0.43697 0.43886 0.45044 0.45414 0.46467 0.46749 0.46898 0.47567 0.48411 0.49319 0.52678 0.53623 0.84361</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.27302307D-08.</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">0.00207439 0.00000298 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000262 0.00000006 0.00000006</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="169">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="169">2.40539 2.77516 2.62973 1.92830 2.58156 2.58649 2.67306 2.68364 2.84780 2.67312 2.68164 2.87125 2.67433 2.67722 2.87017 2.07060 2.07426 2.87944 2.09304 2.09274 2.07540 2.67545 2.67935 2.08996 2.08552 2.09035 2.08623 2.09253 2.08622 2.67232 2.07167 2.66803 2.06935 2.07140 2.07111 2.12487 2.06682 2.08896 2.03505 2.08555 2.04554 2.15192 2.06773 2.11332 2.10207 2.06677 2.10556 2.11078 2.11125 2.05966 2.11223 2.10761 2.10969 2.06484 1.97706 1.83763 1.92587 1.92408 1.91712 1.87830 2.12727 2.07691 2.07894 2.11849 2.13149 2.03307 2.11600 2.11623 2.05073 1.94225 1.94830 1.94154 1.87983 1.86877 1.87961 1.94801 1.93674 1.94312 1.87410 1.88788 1.87065 2.08352 2.10776 2.09190 2.08121 2.10276 2.09922 2.15680 2.01985 2.10653 2.15906 2.01778 2.10634 2.07382 -0.02990 -2.05187 -0.99094 -3.09466 1.16656 -0.03842 3.12035 3.02538 -0.09903 -0.00246 -3.13957 0.00189 -3.13732 0.02133 -3.11084 -3.14020 0.01081 -0.01430 3.07745 -3.13467 -0.04293 -0.32658 2.79770 2.79425 -0.36466 -0.00062 -3.09362 3.12930 0.03630 0.00903 3.13791 -3.12097 0.00791 -2.10746 -0.00662 2.09346 1.02223 3.12308 -1.06003 -0.01309 3.11880 3.11537 -0.03592 -0.00228 -3.13114 -3.13070 0.02363 2.71193 -1.48164 0.60039 -0.44314 1.64649 -2.55467 2.38059 -0.78413 -1.84864 1.26983 0.21830 -2.94642 3.11692 -0.02567 -0.00238 3.13821 -3.11745 0.02002 0.00185 3.13933 0.00281 3.13971 -3.13779 -0.00089 -0.00167 3.13741 -3.13915 -0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="169">0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00003 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00004 -0.00004 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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="169">0.00001 -0.00005 -0.00002 -0.00002 -0.00006 0.00006 0.00000 0.00005 0.00005 -0.00002 0.00003 -0.00002 0.00000 -0.00005 0.00000 0.00000 0.00000 0.00006 -0.00002 0.00001 0.00001 -0.00005 0.00003 -0.00003 -0.00001 0.00006 -0.00001 0.00000 0.00001 0.00006 0.00000 -0.00005 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00005 0.00000 -0.00006 -0.00018 0.00024 -0.00001 0.00012 -0.00011 -0.00001 0.00001 0.00000 0.00005 -0.00010 0.00005 0.00003 0.00016 -0.00019 -0.00006 0.00003 0.00005 0.00004 -0.00007 0.00002 0.00001 0.00005 -0.00006 -0.00006 -0.00008 0.00014 0.00005 -0.00005 0.00000 0.00005 -0.00002 0.00001 0.00017 -0.00013 -0.00008 -0.00001 0.00001 0.00002 0.00002 0.00000 -0.00004 -0.00002 0.00005 -0.00003 0.00003 -0.00004 0.00001 0.00002 0.00003 -0.00005 -0.00002 -0.00002 0.00004 0.00029 0.00026 0.00019 -0.00092 -0.00095 -0.00101 -0.00024 -0.00009 0.00099 0.00113 -0.00016 -0.00010 0.00006 -0.00004 -0.00007 -0.00016 0.00006 -0.00003 -0.00002 0.00003 -0.00015 -0.00010 0.00176 0.00161 0.00189 0.00174 0.00012 0.00006 0.00038 0.00032 -0.00014 -0.00009 -0.00040 -0.00035 -0.00398 -0.00375 -0.00385 -0.00371 -0.00348 -0.00359 0.00006 0.00015 0.00010 0.00020 0.00005 0.00000 0.00000 -0.00005 0.00156 0.00159 0.00156 0.00161 0.00164 0.00161 -0.00019 -0.00008 -0.00016 -0.00006 -0.00015 -0.00004 0.00013 0.00018 0.00003 0.00008 -0.00023 -0.00021 -0.00013 -0.00011 0.00012 0.00005 0.00008 0.00001 0.00009 0.00020 0.00007 0.00018</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="169">0.00002 0.00003 -0.00004 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00002 -0.00005 0.00004 -0.00001 0.00003 -0.00003 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00004 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00005 -0.00006 -0.00001 -0.00004 0.00005 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00006 -0.00002 -0.00005 -0.00006 0.00003 0.00004 0.00000 -0.00005 0.00005 -0.00003 -0.00003 0.00006 0.00000 -0.00001 0.00001 -0.00004 0.00006 -0.00003 -0.00004 0.00004 0.00001 0.00001 -0.00002 0.00000 0.00004 0.00000 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 -0.00002 0.00004 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00117 -0.00112 -0.00113 -0.00103 -0.00097 -0.00098 0.00010 0.00005 -0.00005 -0.00010 0.00016 -0.00004 -0.00005 -0.00005 0.00002 0.00002 0.00003 0.00003 -0.00001 0.00008 -0.00002 0.00007 0.00036 0.00041 0.00037 0.00043 0.00000 -0.00009 0.00004 -0.00005 0.00000 -0.00001 -0.00004 -0.00005 -0.00075 -0.00079 -0.00075 -0.00071 -0.00075 -0.00072 -0.00002 -0.00002 0.00001 0.00002 0.00001 0.00003 -0.00002 -0.00001 0.00192 0.00196 0.00191 0.00195 0.00199 0.00195 0.00082 0.00075 0.00079 0.00072 0.00082 0.00075 -0.00002 -0.00006 0.00005 0.00001 0.00012 0.00010 0.00005 0.00003 -0.00017 0.00005 -0.00013 0.00009 -0.00006 -0.00005 -0.00003 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="169">0.00003 -0.00002 -0.00006 -0.00002 -0.00007 0.00007 -0.00003 0.00006 0.00007 -0.00008 0.00007 -0.00003 0.00003 -0.00008 -0.00001 0.00000 0.00001 0.00005 -0.00002 -0.00001 0.00000 -0.00006 0.00003 -0.00002 -0.00002 0.00007 -0.00002 -0.00001 0.00002 0.00006 0.00000 -0.00007 0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00009 0.00000 -0.00006 -0.00019 0.00025 0.00000 0.00018 -0.00017 -0.00002 -0.00002 0.00005 0.00005 -0.00012 0.00007 0.00002 0.00017 -0.00019 0.00000 0.00000 0.00000 -0.00002 -0.00004 0.00006 0.00001 0.00000 -0.00001 -0.00009 -0.00011 0.00019 0.00005 -0.00006 0.00001 0.00001 0.00004 -0.00002 0.00013 -0.00009 -0.00007 0.00000 0.00000 0.00002 0.00006 0.00000 -0.00007 -0.00002 0.00007 -0.00005 0.00001 -0.00006 0.00005 0.00002 0.00004 -0.00005 -0.00001 -0.00003 0.00005 -0.00088 -0.00086 -0.00094 -0.00194 -0.00192 -0.00200 -0.00013 -0.00004 0.00093 0.00103 0.00000 -0.00014 0.00001 -0.00010 -0.00005 -0.00015 0.00010 0.00000 -0.00003 0.00011 -0.00018 -0.00003 0.00212 0.00203 0.00226 0.00217 0.00012 -0.00003 0.00042 0.00027 -0.00014 -0.00010 -0.00044 -0.00040 -0.00473 -0.00454 -0.00461 -0.00442 -0.00423 -0.00430 0.00003 0.00013 0.00012 0.00022 0.00007 0.00002 -0.00002 -0.00006 0.00348 0.00355 0.00347 0.00357 0.00364 0.00356 0.00064 0.00067 0.00063 0.00066 0.00067 0.00070 0.00012 0.00012 0.00008 0.00009 -0.00011 -0.00011 -0.00007 -0.00008 -0.00005 0.00010 -0.00005 0.00009 0.00003 0.00014 0.00003 0.00014</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="169">2.40541 2.77514 2.62967 1.92827 2.58149 2.58657 2.67303 2.68371 2.84787 2.67304 2.68170 2.87122 2.67436 2.67714 2.87016 2.07061 2.07427 2.87949 2.09302 2.09273 2.07540 2.67540 2.67938 2.08994 2.08550 2.09041 2.08621 2.09252 2.08625 2.67238 2.07167 2.66795 2.06935 2.07141 2.07110 2.12487 2.06679 2.08905 2.03505 2.08549 2.04535 2.15216 2.06773 2.11350 2.10190 2.06675 2.10553 2.11082 2.11130 2.05954 2.11230 2.10764 2.10986 2.06465 1.97706 1.83763 1.92588 1.92407 1.91708 1.87836 2.12728 2.07691 2.07893 2.11841 2.13138 2.03326 2.11605 2.11617 2.05074 1.94226 1.94833 1.94152 1.87995 1.86868 1.87954 1.94802 1.93674 1.94314 1.87415 1.88787 1.87058 2.08350 2.10784 2.09185 2.08122 2.10269 2.09927 2.15681 2.01989 2.10648 2.15905 2.01775 2.10639 2.07293 -0.03076 -2.05281 -0.99288 -3.09658 1.16456 -0.03856 3.12031 3.02632 -0.09801 -0.00246 -3.13971 0.00189 -3.13741 0.02129 -3.11099 -3.14011 0.01080 -0.01433 3.07756 -3.13485 -0.04296 -0.32446 2.79972 2.79651 -0.36249 -0.00049 -3.09365 3.12973 0.03657 0.00889 3.13781 -3.12141 0.00751 -2.11219 -0.01115 2.08885 1.01781 3.11885 -1.06433 -0.01306 3.11894 3.11549 -0.03571 -0.00222 -3.13112 -3.13072 0.02356 2.71541 -1.47809 0.60386 -0.43957 1.65012 -2.55111 2.38123 -0.78345 -1.84801 1.27049 0.21897 -2.94571 3.11704 -0.02555 -0.00230 3.13830 -3.11756 0.01991 0.00178 3.13925 0.00276 3.13981 -3.13784 -0.00080 -0.00164 3.13756 -3.13912 0.00008</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">0.000036 0.000008 0.008387 0.002074</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">-1.234349e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 8 9 9 9 10 12 12 13 13 13 14 14 14 15 15 16 16 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">11 9 11 24 17 18 7 8 11 8 10 13 7 10 14 19 20 12 21 22 23 15 16 25 26 27 28 29 30 17 31 18 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.2729 1.4686 1.3916 1.0204 1.3661 1.3687 1.4145 1.4201 1.507 1.4146 1.4191 1.5194 1.4152 1.4167 1.5188 1.0957 1.0977 1.5237 1.1076 1.1074 1.0983 1.4158 1.4179 1.106 1.1036 1.1062 1.104 1.1073 1.104 1.4141 1.0963 1.4119 1.0951 1.0961 1.096</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="58">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">9 9 11 17 7 7 8 8 8 10 7 7 10 4 4 6 4 4 5 2 2 2 12 12 21 5 5 6 1 1 2 9 9 15 5 5 5 25 25 26 6 6 6 28 28 29 12 12 17 12 12 18 3 3 15 3 3 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">11 24 24 18 8 11 11 10 13 13 10 14 14 6 19 19 5 20 20 12 21 22 21 22 22 6 23 23 2 4 4 15 16 16 25 26 27 26 27 27 28 29 30 29 30 30 17 31 31 18 32 32 15 33 33 16 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="58">121.7458 118.4201 119.6884 116.6 119.4932 117.2006 123.2957 118.4724 121.0844 120.4398 118.4174 120.6396 120.9387 120.9659 118.01 121.0219 120.7572 120.8763 118.3069 113.277 105.2885 110.3445 110.2418 109.8429 107.6187 121.8835 118.998 119.1145 121.3808 122.1253 116.4862 121.2379 121.2512 117.4983 111.2827 111.6292 111.2419 107.7061 107.0726 107.6937 111.613 110.9671 111.3328 107.3778 108.1673 107.1804 119.3769 120.7659 119.8572 119.2443 120.4791 120.2762 123.5754 115.7289 120.6953 123.705 115.6106 120.6843</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="75">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="75">11 11 11 24 24 24 9 9 24 24 18 18 17 17 8 8 11 11 7 7 11 11 7 7 8 8 10 10 13 13 8 8 13 13 8 8 8 10 10 10 10 10 14 14 7 7 14 14 7 7 7 10 10 10 2 2 21 21 22 22 9 9 16 16 9 9 15 15 12 12 31 31 12 12 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="75">2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="75">9 9 9 9 9 9 11 11 11 11 17 17 18 18 7 7 7 7 8 8 8 8 11 11 11 11 8 8 8 8 10 10 10 10 13 13 13 13 13 13 7 7 7 7 10 10 10 10 14 14 14 14 14 14 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="75">12 21 22 12 21 22 1 4 1 4 15 33 16 34 6 19 6 19 5 20 5 20 1 2 1 2 4 20 4 20 6 23 6 23 25 26 27 25 26 27 4 19 4 19 5 23 5 23 28 29 30 28 29 30 15 16 15 16 15 16 17 31 17 31 18 32 18 32 3 33 3 33 3 34 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="75">118.8209 -1.7133 -117.5636 -56.7768 -177.311 66.8387 -2.2015 178.7827 173.3416 -5.6742 -0.1409 -179.8841 0.1081 -179.7549 1.2224 -178.2381 -179.9203 0.6193 -0.8194 176.3246 -179.6036 -2.4595 -18.7116 160.2962 160.0985 -20.8937 -0.0354 -177.2514 179.2959 2.0799 0.5174 179.7887 -178.8183 0.453 -120.7486 -0.3792 119.9466 58.5696 178.939 -60.7352 -0.7498 178.6943 178.4976 -2.0583 -0.1308 -179.4013 -179.3759 1.3536 155.3819 -84.8916 34.3999 -25.3898 94.3367 -146.3719 136.3979 -44.9271 -105.9193 72.7557 12.5079 -168.8172 178.5865 -1.4708 -0.1364 179.8062 -178.6168 1.1473 0.106 179.8701 0.161 179.892 -179.7821 -0.0511 -0.0958 179.7606 -179.8603</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="75">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.0708"
                                 y3="-1.1466"
                                 z3="-1.7305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.5808"
                                 y3="0.9382"
                                 z3="-0.8528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-4.7956"
                                 y3="-0.6288"
                                 z3="1.3569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.5902"
                                 y3="-0.0882"
                                 z3="-0.4579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a5" x3="3.4459" y3="1.2085" z3="0.3858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.5284"
                                 y3="-1.2051"
                                 z3="0.4548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.2637"
                                 y3="-1.2650"
                                 z3="-0.1308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.1814"
                                 y3="1.1485"
                                 z3="-0.1997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.9274"
                                 y3="1.0139"
                                 z3="-1.3720">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.1194"
                                 y3="0.0317"
                                 z3="0.7131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.2713"
                                 y3="-0.1510"
                                 z3="-1.0683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.9315"
                                 y3="0.4382"
                                 z3="-0.4158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.0781"
                                 y3="2.5308"
                                 z3="0.6621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.2487"
                                 y3="-2.4633"
                                 z3="0.8044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.5268"
                                 y3="1.2559"
                                 z3="0.5310">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.2569"
                                 y3="-0.9065"
                                 z3="-0.4870">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.4475"
                                 y3="0.6772"
                                 z3="1.3895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.1895"
                                 y3="-1.3886"
                                 z3="0.4172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.8073"
                                 y3="-2.2333"
                                 z3="-0.3228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.6953"
                                 y3="2.0822"
                                 z3="-0.4698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.9761"
                                 y3="0.4941"
                                 z3="-2.3362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.1449"
                                 y3="2.0699"
                                 z3="-1.5697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.1037"
                                 y3="0.0777"
                                 z3="1.1732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.2935"
                                 y3="1.6954"
                                 z3="-0.2418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.1688"
                                 y3="2.4486"
                                 z3="0.7188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.8521"
                                 y3="3.2467"
                                 z3="-0.1355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.7102"
                                 y3="2.9319"
                                 z3="1.6117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.3342"
                                 y3="-2.3253"
                                 z3="0.7547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.9819"
                                 y3="-2.7796"
                                 z3="1.8176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.9968"
                                 y3="-3.2692"
                                 z3="0.1067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.2887"
                                 y3="2.3109"
                                 z3="0.6091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.8102"
                                 y3="-1.5692"
                                 z3="-1.2193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.9448"
                                 y3="1.2685"
                                 z3="2.1511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.4839"
                                 y3="-2.4329"
                                 z3="0.4078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 16 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">224.17329999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H16N2O/c1-11-7-12(2)9-14(8-11)15(18)17-10-13-3-5-16-6-4-13/h3-9,17H,10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,15,16,17,18,10,8,7,9,5,6,12,4,11,3,2,1/E:(1,2)(3,4)(5,6)(8,9)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:34O1NN2C3C3C3C3C3CC3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s4s5;s2;s5s6;s1s2s4;s9;s5;s6;s12;s12;s3s15;s3s16;s7;s8;s9;s9;s10;s2;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 2.318803 0.000000 5.667794 5.010270 0.000000 2.344918 2.433657 6.660645 0.000000 4.732061 4.221552 8.499472 2.415964 0.000000 4.211080 4.815504 8.392549 2.416010 2.415995 0.000000 2.832481 3.669680 7.242356 1.394796 2.789745 1.394984 0.000000 3.561353 2.846140 7.366161 1.394852 1.394765 2.789662 2.415886 0.000000 2.871105 1.445210 4.286249 3.797856 5.656862 6.166597 4.929430 4.274885 0.000000 4.991728 5.036434 8.962587 2.789708 1.394843 1.394874 2.416034 2.415841 6.471178 0.000000 1.243688 1.399597 5.637674 1.454658 3.747097 3.746954 2.467703 2.468126 2.506693 4.244366 0.000000 3.524717 2.442695 2.784928 4.552432 6.473574 6.722253 5.474689 5.166524 1.501321 7.152262 3.321271 0.000000 6.038309 5.151373 9.445018 3.781958 1.491474 3.781811 4.281219 2.500185 6.519554 2.499961 4.967702 7.394277 0.000000 5.178561 6.135192 9.244999 3.781815 3.781776 1.491348 2.500149 4.281010 7.414300 2.500016 4.967237 7.839825 4.999039 0.000000 4.778109 3.270283 2.417449 5.382213 6.974373 7.472495 6.350024 5.755780 2.497610 7.745721 4.354617 1.385441 7.712137 8.623549 0.000000 3.428582 3.270816 2.417578 4.915775 7.082551 6.856854 5.543683 5.820711 2.497745 7.531949 3.654707 1.385342 8.181546 7.773376 2.405233 0.000000 5.675927 4.477432 1.351988 6.360232 7.974676 8.248133 7.150081 6.833008 3.753685 8.617770 5.384586 2.369490 8.755044 9.264393 1.385498 2.728898 0.000000 4.651330 4.477680 1.351921 5.988470 8.065063 7.720173 6.477605 6.885188 3.753710 8.434609 4.861800 2.369315 9.152862 8.515170 2.728645 1.385547 2.297708 0.000000 2.586464 4.005288 6.999579 2.160287 3.877256 2.150359 1.087552 3.404655 5.058964 3.398400 2.692775 5.440752 5.368725 2.698873 6.430872 5.237698 7.108129 6.101043 0.000000 3.890196 2.576054 7.267609 2.172976 2.135416 3.875756 3.412000 1.086758 3.883193 3.388224 2.715356 4.910492 2.675850 5.367030 5.380957 5.784195 6.570009 6.889419 4.319455 0.000000 2.586298 2.084361 4.780112 4.072540 6.108824 6.401288 5.092556 4.719924 1.096470 6.831337 2.659799 2.145658 7.056294 7.573488 3.347513 2.649843 4.474616 4.003113 5.080020 4.414146 0.000000 3.830616 2.059393 4.782696 4.454713 5.985235 6.856425 5.712070 4.630632 1.096142 6.971864 3.319913 2.147713 6.627148 8.189284 2.642950 3.356745 3.999806 4.482118 5.974293 3.994630 1.760444 0.000000 6.058534 6.095792 9.926179 3.877202 2.155692 2.154819 3.401303 3.401662 7.535972 1.087499 5.331859 8.198739 2.707541 2.706237 8.734192 8.580475 9.572440 9.438492 4.294763 4.281899 7.912828 8.002160 0.000000 3.216020 1.014502 5.312876 2.603124 3.822835 4.848203 3.913510 2.534956 2.100339 4.811800 2.100308 2.927434 4.541565 6.246671 3.353298 3.951170 4.577509 5.012400 4.455851 2.038854 2.942920 2.308950 5.809384 0.000000 6.810135 6.148913 10.448293 4.541625 2.148749 4.013743 4.790851 3.385035 7.535640 2.634896 5.825560 8.422819 1.095262 4.998067 8.779024 9.148938 9.801067 10.118935 5.857030 3.689474 8.012658 7.672734 2.414929 5.597033 0.000000 6.101988 5.049187 9.593199 4.042486 2.142665 4.502417 4.783145 2.682872 6.317986 3.335835 5.023605 7.347344 1.095333 5.800414 7.671745 8.240783 8.821072 9.298323 5.852067 2.473783 6.810859 6.277404 3.649899 4.427621 1.760821 0.000000 6.488484 5.334912 9.224540 4.230679 2.131383 4.299563 4.768924 2.966297 6.660610 3.063672 5.339729 7.378447 1.094519 5.481779 7.506734 8.226685 8.466470 9.082886 5.834605 3.019015 7.339127 6.719118 3.206335 4.581922 1.777178 1.780995 0.000000 6.064617 6.944186 10.288518 4.526870 4.023619 2.146090 3.366945 4.787308 8.270668 2.651965 5.803780 8.793679 5.016779 1.095365 9.559935 8.795556 10.251811 9.575603 3.688969 5.845259 8.422777 8.980955 2.450037 6.987850 4.776899 5.834060 5.568660 0.000000 5.628506 6.463072 9.048906 4.259315 4.271099 2.131182 3.007073 4.768781 7.712588 3.023613 5.385769 7.945905 5.435511 1.094441 8.620973 7.824315 9.120719 8.406413 3.099781 5.839335 7.966739 8.516404 3.136535 6.522714 5.472675 6.336224 5.721665 1.779005 0.000000 4.942277 6.291047 9.265042 4.028555 4.520087 2.145013 2.660237 4.785983 7.458394 3.358376 4.998314 7.875225 5.827099 1.095314 8.789830 7.651862 9.408818 8.405271 2.459973 5.853780 7.470323 8.308838 3.682986 6.570797 5.868687 6.522005 6.387551 1.760537 1.779637 0.000000 5.270950 3.369596 3.387003 5.540563 6.827883 7.671957 6.645574 5.650427 2.731319 7.751485 4.642006 2.164490 7.370272 8.924322 1.084351 3.399134 2.149609 3.812423 6.891111 5.104565 3.701145 2.472555 8.702745 3.173971 8.459332 7.240247 7.097566 9.791320 8.957415 9.190671 0.000000 2.818551 3.375145 3.385701 4.704956 7.030701 6.566051 5.198253 5.774214 2.734055 7.369967 3.395546 2.165636 8.233975 7.397489 3.399743 1.083963 3.812204 2.147840 4.750373 5.847564 2.490059 3.715973 8.430074 4.236378 9.141301 8.291789 8.413684 8.414251 7.537934 7.140275 4.315922 0.000000 6.682470 5.308202 2.062222 7.166152 8.574598 8.988395 7.974219 7.504891 4.645617 9.260520 6.291837 3.366267 9.231644 10.013010 2.153046 3.813031 1.084886 3.261452 7.998352 7.184856 5.435875 4.725043 10.165955 5.248124 10.282462 9.302003 8.829885 10.978305 9.807360 10.233401 2.491391 4.895779 0.000000 5.069748 5.309201 2.062213 6.568238 8.725939 8.105964 6.869075 7.590896 4.645838 8.954565 5.477031 3.366226 9.900042 8.741654 3.812934 2.153159 3.261561 1.085045 6.336625 7.703170 4.731377 5.445791 9.940373 5.918133 10.821293 10.101580 9.867813 9.824816 8.589383 8.527153 4.896189 2.488916 4.117267 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8198894 0.1881763 0.1745884</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="59">-9.93164 -9.92902 -9.92608 -9.91681 -9.91466 -9.91440 -9.91336 -9.90690 -9.90668 -9.90238 -9.90045 -9.89404 -9.88875 -0.95981 -0.87448 -0.85535 -0.80128 -0.75553 -0.72404 -0.71683 -0.70103 -0.65777 -0.63528 -0.62450 -0.58589 -0.57891 -0.55172 -0.53450 -0.52355 -0.48463 -0.46839 -0.45164 -0.44519 -0.44035 -0.42345 -0.41838 -0.39482 -0.39044 -0.38186 -0.37945 -0.37887 -0.36927 -0.36310 -0.35851 -0.35518 -0.34985 -0.34746 -0.33079 -0.31688 -0.31255 -0.30690 -0.30173 -0.26079 -0.24536 -0.23131 -0.22342 -0.22000 -0.20461 -0.19732</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="148">-0.06895 -0.05767 -0.04619 -0.03745 0.01619 0.04799 0.08374 0.08603 0.09352 0.09862 0.10185 0.10769 0.10921 0.13644 0.13923 0.14165 0.14871 0.15053 0.15499 0.15646 0.15931 0.16369 0.16678 0.17021 0.17658 0.18126 0.19551 0.20184 0.20707 0.21305 0.23040 0.23637 0.24132 0.25028 0.25443 0.26257 0.27009 0.27608 0.28250 0.28336 0.28844 0.29748 0.30092 0.30869 0.31967 0.32183 0.32561 0.32920 0.33218 0.33922 0.34451 0.36392 0.36456 0.37730 0.38268 0.39017 0.39350 0.39604 0.39717 0.41117 0.41684 0.42173 0.43468 0.43704 0.44288 0.45294 0.45573 0.46659 0.47557 0.47994 0.49484 0.50956 0.52597 0.53224 0.54926 0.57026 0.59386 0.61396 0.62048 0.62770 0.63571 0.64208 0.64957 0.65809 0.67028 0.67161 0.68359 0.69732 0.71945 0.73808 0.75631 0.80143 0.80586 0.82765 0.83618 0.85864 0.86770 0.88750 0.89491 0.91254 0.93603 0.95452 0.96002 0.97132 0.98138 0.98928 1.00255 1.01073 1.05696 1.06349 1.06853 1.08482 1.10108 1.11024 1.11812 1.13139 1.13806 1.16018 1.19474 1.24723 1.25086 1.28553 1.29047 1.30316 1.31361 1.36799 1.43872 1.46314 1.50466 1.72329 22.28830 22.33819 22.51082 22.52029 22.54702 22.54992 22.62319 22.62728 22.64417 22.64956 22.68024 22.71682 22.72415 22.74993 22.82292 31.49221 31.51488 41.57861</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="212">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212</array>
                     <array dataType="xsd:string"
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="212">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="212">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  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|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="212">1.13245 0.85924 0.96770 0.85834 1.27569 1.07978 1.04501 0.42436 0.28716 0.33740 1.15914 0.83115 0.82416 0.69647 0.98014 1.02760 1.11234 0.16376 0.20046 0.37179 1.15977 0.83033 0.89451 0.72758 0.98138 0.96317 0.98334 0.28132 -0.04313 0.21129 1.17427 0.81381 0.75988 0.38516 0.89616 0.94405 0.80990 -0.01519 -0.27851 0.16913 1.17437 0.81395 0.76060 0.33870 0.89884 0.92037 0.78343 -0.16311 -0.14392 0.12874 1.17437 0.81396 0.76174 0.33710 0.89811 0.92198 0.78145 -0.16326 -0.16202 0.13681 1.17432 0.81389 0.74935 0.58529 0.89884 0.94726 0.79563 0.16050 0.24173 0.19527 1.17429 0.81390 0.74550 0.57229 0.90694 0.93143 0.81378 0.17490 0.19236 0.24663 1.17420 0.81420 0.72804 0.71272 0.79409 0.96283 0.93037 0.04260 0.25736 0.17523 1.17434 0.81393 0.75131 0.55423 0.91223 0.92574 0.80286 0.27066 0.15448 0.24120 1.17446 0.81389 0.79140 0.22029 0.90199 0.82773 0.79516 0.10039 0.07996 0.13994 1.17438 0.81395 0.76584 0.30696 0.82562 0.92943 0.85158 0.02142 -0.19021 -0.03157 1.17415 0.81429 0.72517 0.71929 0.92824 0.89763 0.93185 0.23068 0.17385 0.22711 1.17414 0.81429 0.72523 0.71898 0.92365 0.90168 0.93306 0.21758 0.17793 0.22925 1.17431 0.81402 0.75287 0.51686 0.84902 0.93952 0.86755 0.13570 0.21392 0.08233 1.17432 0.81397 0.75554 0.53246 0.84354 0.93044 0.87811 0.13361 0.06475 0.19461 1.17439 0.81414 0.76917 0.47377 0.84345 0.88298 0.87937 0.19777 0.11895 0.19449 1.17439 0.81412 0.76936 0.48229 0.82827 0.94719 0.82906 0.19141 0.15730 0.16206 0.51466 0.20704 0.52228 0.24769 0.51126 0.22908 0.51846 0.25638 0.52052 0.22885 0.50060 0.18922 0.51422 0.25750 0.51372 0.26015 0.51202 0.25084 0.51405 0.26194 0.51165 0.24914 0.51324 0.25415 0.51942 0.24337 0.51398 0.20964 0.52252 0.23496 0.52198 0.23207</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.3179 3.8523 0.7001</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.1321</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-109.5912 -94.0029 -112.7346</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.4156 11.9712 -0.8359</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-4.1483 11.4400 -7.2917 -6.4156 11.9712 -0.8359</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">141.0033 -0.9358 -3.8639 -7.9677 19.8582 -20.5700 -0.2162 12.4336 3.7711 -17.0646</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7185.9106 -1203.2152 -660.0012 -133.6455 255.5344 5.9863 -1.6180 0.4176 0.3627 -1227.3394 -1311.3468 -324.5230 87.2448 -7.6475 -37.2028</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.07952"
                                 y3="-1.155953"
                                 z3="-2.027848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.60611"
                                 y3="0.692849"
                                 z3="-0.797674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-5.168592"
                                 y3="0.037309"
                                 z3="1.522363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.69837"
                                 y3="-0.137962"
                                 z3="-0.519748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.455029"
                                 y3="1.094729"
                                 z3="0.691442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.808571"
                                 y3="-1.272936"
                                 z3="0.048166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.525375"
                                 y3="-1.285181"
                                 z3="-0.54852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.173368"
                                 y3="1.05111"
                                 z3="0.094449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.951336"
                                 y3="0.710867"
                                 z3="-1.386481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.254768"
                                 y3="-0.077171"
                                 z3="0.663118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.347777"
                                 y3="-0.245665"
                                 z3="-1.17954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.059182"
                                 y3="0.489447"
                                 z3="-0.364023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.976987"
                                 y3="2.367462"
                                 z3="1.336641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.676714"
                                 y3="-2.519186"
                                 z3="0.042624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.238425"
                                 y3="1.272805"
                                 z3="-0.377925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.960009"
                                 y3="-0.52698"
                                 z3="0.619513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.254573"
                                 y3="1.01372"
                                 z3="0.570803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.024651"
                                 y3="-0.714188"
                                 z3="1.527718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.146321"
                                 y3="-2.18022"
                                 z3="-1.054305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.575575"
                                 y3="1.971538"
                                 z3="0.077272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.953023"
                                 y3="-0.104605"
                                 z3="-2.135986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.122655"
                                 y3="1.662568"
                                 z3="-1.926215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.252711"
                                 y3="-0.051913"
                                 z3="1.12098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.397546"
                                 y3="1.347097"
                                 z3="-0.042888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.915254"
                                 y3="2.704575"
                                 z3="0.857938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.246541"
                                 y3="3.19124"
                                 z3="1.260523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.197465"
                                 y3="2.211683"
                                 z3="2.409359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.748459"
                                 y3="-2.268559"
                                 z3="0.128232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.423264"
                                 y3="-3.182417"
                                 z3="0.892353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.532937"
                                 y3="-3.104682"
                                 z3="-0.8822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.370031"
                                 y3="2.075158"
                                 z3="-1.113273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.070259"
                                 y3="-1.163068"
                                 z3="0.673147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.175547"
                                 y3="1.608048"
                                 z3="0.580721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.974567"
                                 y3="-1.495316"
                                 z3="2.294864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 16 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">224.17329999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H16N2O/c1-11-7-12(2)9-14(8-11)15(18)17-10-13-3-5-16-6-4-13/h3-9,17H,10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,15,16,17,18,10,8,7,9,5,6,12,4,11,3,2,1/E:(1,2)(3,4)(5,6)(8,9)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:34O1NN2C3C3C3C3C3CC3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s4s5;s2;s5s6;s1s2s4;s9;s5;s6;s12;s12;s3s15;s3s16;s7;s8;s9;s9;s10;s2;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 2.324110 0.000000 6.447523 5.160285 0.000000 2.435436 2.465384 7.166317 0.000000 4.884073 4.344171 8.727852 2.464215 0.000000 4.269583 4.906033 9.191270 2.462446 2.478837 0.000000 2.861349 3.712260 8.076798 1.414523 2.840023 1.415194 0.000000 3.709376 2.941043 7.547921 1.420124 1.414552 2.842045 2.448585 0.000000 2.832092 1.468554 4.389281 3.846048 5.804644 6.258611 4.972657 4.395691 0.000000 5.083086 5.133710 9.463145 2.817452 1.419061 1.416726 2.432726 2.434878 6.583129 0.000000 1.272876 1.391593 6.149039 1.506992 3.866813 3.813088 2.494135 2.576326 2.498740 4.323003 0.000000 3.914985 2.499397 2.865744 4.801270 6.626863 7.102248 5.862646 5.282541 1.523736 7.407425 3.579502 0.000000 6.238950 5.325825 9.439583 3.862049 1.519399 3.865364 4.359222 2.555165 6.730877 2.550888 5.131351 7.478427 0.000000 5.222973 6.239511 10.278879 3.854481 3.869607 1.518829 2.549604 4.360784 7.510434 2.554699 5.040067 8.310314 5.103277 0.000000 5.221663 3.702195 2.450053 6.103762 7.769458 8.450828 7.233352 6.432991 2.561979 8.662594 4.897100 1.415788 8.463510 9.697204 0.000000 4.079567 3.006200 2.451816 4.811418 6.617237 6.833488 5.659382 5.396074 2.563923 7.228917 3.775868 1.417852 7.550760 7.913357 2.422490 0.000000 6.317675 4.856325 1.366103 7.131555 8.710814 9.361758 8.189347 7.443293 3.851500 9.572154 6.003006 2.443052 9.361667 10.554187 1.414131 2.764264 0.000000 5.448067 4.367335 1.368714 6.105499 7.740617 7.991285 6.894899 6.601967 3.849932 8.348778 5.163999 2.441219 8.576671 9.009843 2.761398 1.411859 2.326814 0.000000 2.503713 3.987012 8.066264 2.158062 3.935179 2.191273 1.095717 3.429557 5.025885 3.437718 2.644418 5.890745 5.454299 2.778675 7.290121 5.622231 8.222862 6.848137 0.000000 4.055972 2.675878 7.163331 2.195791 2.162948 3.938747 3.449630 1.097652 4.021313 3.423229 2.828967 4.885929 2.740355 5.457551 5.873502 5.206548 6.914615 6.378044 4.340888 0.000000 2.290907 2.059414 4.872735 3.993245 6.219306 6.271481 4.895902 4.830902 1.107590 6.809729 2.495670 2.171714 7.303100 7.384440 3.195481 2.963984 4.413343 4.252760 4.720470 4.654018 0.000000 3.578263 2.124587 4.879743 4.451999 6.187498 6.906143 5.673751 4.786730 1.107429 7.099498 3.209660 2.166504 6.953326 8.221607 2.650585 3.460638 4.057710 4.603935 5.809597 4.217384 1.787646 0.000000 6.155967 6.209806 10.429412 3.915704 2.175075 2.174252 3.427323 3.428233 7.665995 1.098256 5.421098 8.460843 2.743603 2.753554 9.699652 8.241719 10.575504 9.309860 4.348703 4.324929 7.907794 8.162161 0.000000 3.230003 1.020412 5.189262 2.612596 3.930046 4.956237 3.965856 2.591538 2.150416 4.916402 2.093890 2.814782 4.699020 6.379935 3.856179 3.243017 4.906981 4.457756 4.464996 2.073058 2.984628 2.573411 5.936095 0.000000 6.827574 6.105207 10.451780 4.508478 2.179813 4.207264 4.858785 3.291626 7.494154 2.865712 5.806641 8.366099 1.105960 5.292383 9.347040 8.515842 10.313429 9.594709 5.931685 3.507170 8.001768 7.639991 2.789497 5.556985 0.000000 6.304085 5.032003 8.990567 4.080414 2.182356 4.659888 4.881706 2.663003 6.338517 3.472164 5.115570 7.049892 1.103610 6.011459 7.898710 7.263423 8.802627 8.257965 5.951596 2.383251 7.030955 6.428095 3.816049 4.287087 1.784242 0.000000 6.927283 5.972123 9.655966 4.510651 2.179458 4.227179 4.875755 3.286747 7.380284 2.879495 5.808515 7.957177 1.106165 5.311519 8.933906 7.869769 9.703423 8.771613 5.957598 3.517187 7.990860 7.683922 2.810219 5.279692 1.779064 1.784268 0.000000 6.166315 7.071618 11.244671 4.621963 4.109590 2.181935 3.437048 4.878792 8.393936 2.705438 5.913521 9.242481 5.107941 1.103983 10.608266 8.894485 11.490689 9.994413 3.792307 5.949284 8.313976 9.034874 2.478878 7.132715 5.094974 6.111553 5.261339 0.000000 5.612686 6.570272 10.137419 4.322937 4.389968 2.176377 3.045916 4.860188 7.809370 3.118251 5.433861 8.429002 5.585491 1.107317 9.822804 7.851020 10.553269 8.824008 3.158851 5.944488 7.700701 8.617846 3.246584 6.680672 5.907614 6.491820 5.607905 1.781897 0.000000 4.994295 6.390477 10.477295 4.119172 4.612298 2.178436 2.729878 4.877706 7.540458 3.410456 5.077199 8.415851 5.930996 1.103983 9.815981 8.064982 10.717640 9.206220 2.565187 5.952696 7.255351 8.253094 3.721587 6.695704 6.076324 6.773826 6.261840 1.788175 1.779637 0.000000 5.574498 4.022124 3.425946 6.486575 8.090105 8.913372 7.691387 6.732261 2.790344 9.065056 5.258168 2.189561 8.704035 10.212134 1.096279 3.429553 2.178343 3.856757 7.782966 6.064517 3.411632 2.425243 10.105122 4.178090 9.513062 8.055601 9.264425 11.081202 10.439668 10.302766 0.000000 3.452097 2.784146 3.429540 4.083675 5.968817 5.912978 4.756809 4.821394 2.787085 6.417572 3.181348 2.187349 7.033779 6.910735 3.426248 1.095052 3.858592 2.179778 4.668858 4.844886 3.004217 3.839746 7.420317 3.100258 7.986876 6.897345 7.327191 7.915263 6.803798 7.056285 4.355038 0.000000 7.319167 5.810008 2.089945 8.139911 9.644882 10.405109 9.238615 8.381588 4.745396 10.565899 7.006321 3.443188 10.208921 11.623045 2.187198 3.859992 1.096138 3.303928 9.288583 7.775955 5.305035 4.765883 11.560815 5.817412 11.148322 9.578328 10.550245 12.546503 11.635312 11.790742 2.519464 4.953890 0.000000 5.936045 5.069354 2.090787 6.476624 8.029831 8.103971 7.097763 7.008795 4.744787 8.508565 5.684696 3.441931 8.891932 8.998086 3.856931 2.184903 3.302433 1.095984 7.010798 6.909476 5.064894 5.587425 9.412974 5.132200 9.936436 8.670528 8.974244 9.991468 8.679684 9.222875 4.951775 2.523241 4.172945 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8474428 0.1668437 0.1589465</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 205 205 205 205 205 MxSgAt= 34 MxSgA2= 34.</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 9870 NPrTT= 50512 LenC2= 8498 LenP2D= 27377.</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= 212 RedAO= T EigKep= 7.04D-04 NBF= 212</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212</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= 206 206 206 206 206 MxSgAt= 34 MxSgA2= 34.</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">-764.579432033560</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.560448611594</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.018983421966</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.758134558710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.197685947116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.321925883810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.436208674901</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.877119092884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.555193209074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.908694409956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.031575317073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.910848898498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002154488541</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.910902004295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000053105797</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.910919489939</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017485645</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.911010325910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000090835970</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.911009877626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000448283</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.911010780999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000903372</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.911010836109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000055111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.911010877562</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000041453</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.911010881582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.911010881745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000163</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.911010881786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.911010881773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000013</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">-764.911010882</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.623220891530e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.174963203129e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.450415403787e+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=259882017.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      155994 IEndB=      155994 NGot=   939524096 MDV=   684473772</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   684473772 LenY=   684428387</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=  22578 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.30534453e+00 1.51560525e+00 2.75433276e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="34">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="34">8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020326726 -0.029546269 -0.023331669</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017634835 -0.003251673 -0.000237120</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008422572 -0.003766494 0.008089174</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002701114 0.010308212 0.007123535</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006836460 0.010188297 0.001707453</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004634301 -0.009994696 0.000255671</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001844252 -0.007878433 -0.001195994</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003876713 0.005830503 0.002406538</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003019609 0.003223269 -0.012271141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001617087 0.000961061 0.001570819</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015064832 0.020017744 0.007229977</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015877508 0.011800971 -0.021314416</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005304985 0.006672810 -0.001841718</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005108361 -0.006727780 -0.001721834</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001156410 0.008456528 0.005129341</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000258419 -0.012134706 -0.005546323</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012933035 0.003719385 0.017594097</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010057687 -0.017100603 0.006807357</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004195741 -0.002741504 -0.003421359</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002933459 0.004978064 -0.003509141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002292128 -0.004458339 -0.003363325</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002809615 0.006368335 -0.001097765</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005947912 0.000445555 0.001763172</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004110395 0.000427617 0.004900863</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005361957 0.000483516 0.002484502</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002089937 0.006193567 -0.002288241</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000683113 0.006106964 0.006222464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005887865 0.000058798 0.002374141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000202552 -0.005277257 0.006876888</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002272846 -0.005712807 -0.001305596</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001373177 0.007468094 -0.000459908</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004745021 -0.002207275 -0.004860968</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003959853 0.004905939 0.005697245</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002001101 -0.007817395 -0.000466721</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.029546269</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008124599</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">-764.928315318658</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.928352943184</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037624525</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.928527172447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000174229263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.928526713434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000459013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.928527588013</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000874580</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.928527650291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000062277</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.928527734663</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000084373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.928527736431</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001768</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.928527736516</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.928527736554</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000037</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">-764.928527737</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">7.610833081621e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.114311541705e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.420742736513e+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=259882017.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      155994 IEndB=      155994 NGot=   939524096 MDV=   684473772</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   684473772 LenY=   684428387</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=  22578 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="212">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212</array>
                     <array dataType="xsd:string" dictRef="x:label" size="212">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="212">-18.735288 -14.034635 -14.000506 -10.006054 -9.948028 -9.940173 -9.939351 -9.938979 -9.926849 -9.925351 -9.923878 -9.921617 -9.918653 -9.916957 -9.910456 -9.906618 -9.901883 -9.896608 -0.948874 -0.866513 -0.851195 -0.791792 -0.750338 -0.717408 -0.709036 -0.695845 -0.655970 -0.632642 -0.623537 -0.580938 -0.574923 -0.551386 -0.536128 -0.524247 -0.483224 -0.463563 -0.453368 -0.438678 -0.431470 -0.423628 -0.411990 -0.392458 -0.386581 -0.382641 -0.379612 -0.373617 -0.370558 -0.367692 -0.358304 -0.355970 -0.349313 -0.344630 -0.333450 -0.322269 -0.311417 -0.305410 -0.304692 -0.259946 -0.244899 -0.229656 -0.225211 -0.220258 -0.208054 -0.203784 -0.075205 -0.065318 -0.054372 -0.042030 0.006903 0.048170 0.072732 0.085074 0.090323 0.093182 0.095453 0.097713 0.102897 0.124526 0.133432 0.135084 0.139210 0.142362 0.145154 0.153083 0.155761 0.157407 0.163025 0.167409 0.168815 0.173367 0.183591 0.194260 0.201672 0.209135 0.224047 0.232683 0.236232 0.242703 0.249937 0.252952 0.260114 0.272100 0.272720 0.275109 0.282771 0.285239 0.293560 0.302525 0.303688 0.316386 0.318580 0.324506 0.328587 0.332513 0.338114 0.344641 0.364369 0.369755 0.372363 0.376485 0.382038 0.395982 0.398188 0.401462 0.405859 0.410921 0.415153 0.424923 0.427900 0.434372 0.438178 0.449964 0.453059 0.466961 0.486144 0.494912 0.501056 0.509289 0.522748 0.543115 0.581428 0.586622 0.590889 0.602688 0.617631 0.626100 0.635021 0.641591 0.647340 0.651737 0.665958 0.692994 0.716118 0.740168 0.753585 0.797244 0.815864 0.828010 0.842855 0.850563 0.863853 0.881103 0.896732 0.905655 0.915776 0.939298 0.945282 0.967036 0.974856 0.980665 0.996545 1.031362 1.053245 1.058277 1.063900 1.082860 1.087516 1.103010 1.105605 1.118317 1.151716 1.159354 1.182146 1.231739 1.255305 1.273260 1.287786 1.291490 1.297476 1.361346 1.433849 1.456917 1.488572 1.702167 22.289340 22.327342 22.507160 22.508814 22.540360 22.545473 22.605548 22.620975 22.631736 22.634917 22.665985 22.687549 22.706260 22.711333 22.793191 31.488781 31.506138 41.562246</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="212">29.117662 22.045538 22.046820 15.956779 15.957270 15.955725 15.955834 15.955584 15.956033 15.953595 15.956051 15.954134 15.953872 15.953866 15.954044 15.953366 15.955961 15.955967 2.427959 1.825024 2.099320 1.493904 1.702258 1.507540 1.600144 1.659189 1.602125 1.449988 1.519539 1.602752 1.585730 1.530344 1.518841 1.490058 1.294985 1.130388 1.281404 1.358546 1.387312 1.344299 1.415307 1.244712 1.027679 1.233930 1.392334 0.951502 1.250987 1.313625 1.084917 1.684806 1.360830 1.442186 1.387076 1.401611 1.499104 1.278486 1.415376 1.381872 1.162533 1.335537 1.450404 1.700220 2.302035 1.874836 1.653156 1.653645 1.415130 1.422617 1.890472 1.372401 1.781867 1.154413 1.153110 1.198920 1.282535 1.429310 1.226928 1.324115 1.133017 1.420830 1.444408 1.329973 1.176623 1.286322 1.334647 1.133010 1.209936 1.020660 1.078034 1.145981 1.132954 1.204663 1.078306 1.072863 1.952234 1.514686 1.093471 1.491110 1.410864 1.503765 1.406419 1.340701 1.408797 1.221430 1.312681 1.392295 1.747846 1.662506 1.755145 1.741815 1.829469 1.436213 1.631752 1.795445 1.525418 1.557428 1.945921 1.670074 1.688115 2.201582 1.870824 1.883617 2.135681 1.687809 1.950882 2.062634 2.325863 2.153121 2.177693 2.125722 2.273020 1.678255 2.599183 1.729419 2.675415 2.080073 2.058888 1.954983 1.825176 2.194116 2.365293 2.506974 2.929921 2.423413 2.816196 2.303974 3.016651 2.179071 2.128892 2.176036 2.039746 2.129617 2.325548 2.348774 2.533581 2.360382 2.471517 2.689943 2.644312 2.584172 2.708085 3.113927 3.042937 2.715851 2.795026 2.805382 2.784770 2.885672 2.900683 2.980215 2.942142 2.880425 2.655729 2.761422 2.780481 2.629997 2.757601 2.830161 2.787166 2.765255 2.735257 2.921529 2.644810 2.679748 2.933034 2.886976 2.759294 2.640730 2.734856 2.752870 2.933916 3.550703 3.530028 5.170190 57.411395 57.408893 57.408413 57.410216 57.406630 57.415768 57.398133 57.390993 57.390682 57.397668 57.397921 57.390908 57.395475 57.384057 57.383685 80.074075 80.070264 105.844291</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.610833081621D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT8226.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun May  7 10:31:28 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">-0.267135 -0.367032 0.010445 0.341343 0.488048 0.499763 -0.562095 -0.572030 -0.591647 -0.600984 0.154789 0.532601 -0.822273 -0.815811 -0.346108 -0.321364 -0.348471 -0.355462 0.278297 0.230038 0.259665 0.225160 0.250634 0.310181 0.228283 0.226127 0.237144 0.224011 0.239206 0.232619 0.237208 0.276381 0.242521 0.245950</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="59">-9.94017 -9.93935 -9.93898 -9.92685 -9.92535 -9.92388 -9.92162 -9.91865 -9.91696 -9.91046 -9.90662 -9.90188 -9.89661 -0.94887 -0.86651 -0.85119 -0.79179 -0.75034 -0.71741 -0.70904 -0.69584 -0.65597 -0.63264 -0.62354 -0.58094 -0.57492 -0.55139 -0.53613 -0.52425 -0.48322 -0.46356 -0.45337 -0.43868 -0.43147 -0.42363 -0.41199 -0.39246 -0.38658 -0.38264 -0.37961 -0.37362 -0.37056 -0.36769 -0.35830 -0.35597 -0.34931 -0.34463 -0.33345 -0.32227 -0.31142 -0.30541 -0.30469 -0.25995 -0.24490 -0.22966 -0.22521 -0.22026 -0.20805 -0.20378</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="212">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="212">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  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|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="212">1.13251 0.85920 0.97126 0.86492 1.27644 1.06092 1.03986 0.43797 0.31767 0.31646 1.15916 0.83115 0.82195 0.72033 0.97289 1.06366 1.07358 0.16276 0.27931 0.31455 1.15982 0.83031 0.89555 0.74403 1.03579 0.88419 0.98728 0.17975 0.06811 0.22224 1.17435 0.81388 0.75341 0.44767 0.87865 0.91719 0.81057 -0.01479 -0.23722 0.14687 1.17442 0.81400 0.75864 0.37644 0.89010 0.89395 0.78707 -0.15160 -0.12912 0.12119 1.17443 0.81401 0.75916 0.37750 0.88796 0.89369 0.78944 -0.13728 -0.12172 0.09637 1.17437 0.81392 0.74925 0.60862 0.88923 0.92425 0.80287 0.12963 0.23555 0.20427 1.17436 0.81394 0.74607 0.58777 0.89758 0.91238 0.80993 0.19784 0.18899 0.23983 1.17424 0.81421 0.72642 0.69946 0.77871 0.97945 0.90569 0.03978 0.24533 0.13031 1.17439 0.81396 0.74985 0.58345 0.90688 0.90115 0.80522 0.25135 0.10664 0.23809 1.17453 0.81396 0.78908 0.25715 0.88816 0.80081 0.79931 0.10199 0.10449 0.12125 1.17445 0.81404 0.76325 0.36666 0.88368 0.84434 0.84074 -0.09807 -0.06217 -0.02322 1.17419 0.81431 0.72290 0.73571 0.92870 0.88587 0.91776 0.23697 0.18105 0.21684 1.17419 0.81432 0.72334 0.73311 0.90993 0.89281 0.93022 0.21131 0.18132 0.23798 1.17437 0.81405 0.75089 0.55852 0.88961 0.86518 0.86594 0.03792 0.22039 0.19560 1.17437 0.81402 0.75174 0.55960 0.91239 0.85407 0.85433 0.17038 0.15716 0.06898 1.17444 0.81418 0.76934 0.49246 0.92196 0.83081 0.82435 0.17863 0.15401 0.16434 1.17444 0.81416 0.76850 0.49879 0.84950 0.85243 0.87538 0.13490 0.17193 0.19536 0.50996 0.21132 0.51779 0.26405 0.49904 0.22674 0.51304 0.25881 0.51574 0.24619 0.49608 0.19505 0.50764 0.25829 0.51156 0.26663 0.50760 0.25936 0.51045 0.26631 0.50662 0.25628 0.50921 0.25724 0.51375 0.25270 0.51199 0.23681 0.51628 0.24342 0.51616 0.24314</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="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">-0.277228 -0.399348 -0.007067 0.309416 0.464908 0.466448 -0.531946 -0.568702 -0.493595 -0.530979 0.149286 0.496301 -0.814290 -0.808533 -0.372480 -0.317027 -0.324510 -0.335403 0.278718 0.218155 0.274215 0.228150 0.238069 0.308868 0.234075 0.221806 0.233035 0.223244 0.237098 0.233554 0.233558 0.251201 0.240301 0.240701</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.35555543e+00 1.15269011e+00 4.27513997e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.4455 2.9298 1.0866</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.6515</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-107.3109 -97.3680 -114.9372</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-7.1388 15.1535 -5.3745</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.7722 9.1707 -8.3985 -7.1388 15.1535 -5.3745</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">149.3058 -13.7560 2.5048 0.1050 18.4201 -44.7071 8.3471 1.2598 5.4141 18.5802</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7859.4931 -1095.5860 -812.1800 26.1652 496.5416 247.1803 -90.0516 103.6095 -113.6827 -1313.3431 -1522.7857 -314.1871 -34.0406 18.2073 107.4321</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">-764.9285277</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.965E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.571E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-0.5741091,6.8181889,-6.2440799,-5.3075491,11.2662834,-3.995823</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H16N2O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.3555554 1.1526901 0.427514</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.07952015"
                        y3="-1.15595304"
                        z3="-2.02784843">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000000214 -0.000011427 -0.000006639</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000026212 -0.000016299 0.000009163</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000013571 0.000015767 -0.000003776</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000011899 -0.000042849 -0.000004929</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000068625 0.000045739 -0.000024190</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000035161 0.000025684 0.000031219</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000036387 0.000011412 -0.000001717</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000037608 0.000011143 0.000018544</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000027559 -0.000007221 -0.000003813</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000017089 -0.000040270 -0.000022048</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000014629 0.000017466 0.000010239</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000006438 0.000020422 -0.000005834</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000002058 -0.000003993 -0.000006622</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000000227 0.000001671 0.000001480</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000019316 -0.000008778 -0.000010410</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000012003 -0.000016019 0.000020691</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000002366 -0.000008972 0.000021584</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000026131 -0.000009196 -0.000011839</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000000731 -0.000000271 0.000001267</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000000011 -0.000000085 -0.000003566</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000002472 -0.000000459 0.000000236</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000000181 -0.000003936 -0.000001120</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000001921 0.000007622 -0.000003214</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000005463 0.000003467 -0.000006086</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000004632 -0.000001490 -0.000003889</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000004310 -0.000000532 -0.000005501</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000004133 0.000001965 0.000001993</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000001514 0.000001001 0.000008559</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000007691 -0.000001285 -0.000003874</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000006630 0.000002653 -0.000002570</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000005604 -0.000002754 0.000001420</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000004961 0.000006486 0.000002303</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000000526 -0.000000634 -0.000001679</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000001632 0.000003973 0.000004618</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.60611039"
                        y3="0.6928486"
                        z3="-0.79767353"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-5.16859191"
                        y3="0.03730901"
                        z3="1.52236323"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.69836983"
                        y3="-0.13796176"
                        z3="-0.5197476"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.45502874"
                        y3="1.09472862"
                        z3="0.69144174"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.80857064"
                        y3="-1.27293618"
                        z3="0.04816563"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.52537481"
                        y3="-1.28518073"
                        z3="-0.54852005"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.17336784"
                        y3="1.05110957"
                        z3="0.09444873"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.95133563"
                        y3="0.71086727"
                        z3="-1.38648062"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.25476792"
                        y3="-0.07717134"
                        z3="0.66311813"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.34777732"
                        y3="-0.24566535"
                        z3="-1.17954008"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.05918206"
                        y3="0.48944733"
                        z3="-0.36402256"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.97698687"
                        y3="2.36746229"
                        z3="1.3366415"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.67671404"
                        y3="-2.51918604"
                        z3="0.04262382"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.23842478"
                        y3="1.27280545"
                        z3="-0.37792494"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.96000902"
                        y3="-0.52698046"
                        z3="0.61951299"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.25457265"
                        y3="1.01372001"
                        z3="0.57080316"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.02465077"
                        y3="-0.71418837"
                        z3="1.52771821"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.14632123"
                        y3="-2.18022041"
                        z3="-1.05430453"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.57557488"
                        y3="1.97153766"
                        z3="0.07727177"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.95302271"
                        y3="-0.10460491"
                        z3="-2.13598634"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.1226553"
                        y3="1.66256809"
                        z3="-1.92621541"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.25271106"
                        y3="-0.05191287"
                        z3="1.12098028"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.39754598"
                        y3="1.34709684"
                        z3="-0.04288829"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.91525392"
                        y3="2.7045746"
                        z3="0.85793836"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.24654075"
                        y3="3.19123964"
                        z3="1.26052347"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.19746491"
                        y3="2.21168276"
                        z3="2.40935889"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.74845867"
                        y3="-2.26855911"
                        z3="0.12823211"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.42326438"
                        y3="-3.18241672"
                        z3="0.89235268"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.53293705"
                        y3="-3.10468243"
                        z3="-0.88220042"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.37003088"
                        y3="2.07515778"
                        z3="-1.11327348"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.07025868"
                        y3="-1.16306805"
                        z3="0.67314668"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.17554713"
                        y3="1.60804839"
                        z3="0.5807213"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.97456711"
                        y3="-1.49531613"
                        z3="2.29486361"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">224.17329999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H16N2O/c1-11-7-12(2)9-14(8-11)15(18)17-10-13-3-5-16-6-4-13/h3-9,17H,10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,15,16,17,18,10,8,7,9,5,6,12,4,11,3,2,1/E:(1,2)(3,4)(5,6)(8,9)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:34O1NN2C3C3C3C3C3CC3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s4s5;s2;s5s6;s1s2s4;s9;s5;s6;s12;s12;s3s15;s3s16;s7;s8;s9;s9;s10;s2;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000040146</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">96</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H16N2O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.07952"
                        y3="-1.15595"
                        z3="-2.02785"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.60611"
                        y3="0.69285"
                        z3="-0.79767"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-5.16859"
                        y3="0.03731"
                        z3="1.52236"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.69837"
                        y3="-0.13796"
                        z3="-0.51975"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.45503"
                        y3="1.09473"
                        z3="0.69144"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.80857"
                        y3="-1.27294"
                        z3="0.04817"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.52538"
                        y3="-1.28518"
                        z3="-0.54852"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.17337"
                        y3="1.05111"
                        z3="0.09445"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.95134"
                        y3="0.71087"
                        z3="-1.38648"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.25477"
                        y3="-0.07717"
                        z3="0.66312"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.34778"
                        y3="-0.24567"
                        z3="-1.17954"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.05918"
                        y3="0.48945"
                        z3="-0.36402"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.97699"
                        y3="2.36746"
                        z3="1.33664"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.67671"
                        y3="-2.51919"
                        z3="0.04262"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.23843"
                        y3="1.27281"
                        z3="-0.37793"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.96001"
                        y3="-0.52698"
                        z3="0.61951"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.25457"
                        y3="1.01372"
                        z3="0.5708"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.02465"
                        y3="-0.71419"
                        z3="1.52772"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.14632"
                        y3="-2.18022"
                        z3="-1.05431"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.57558"
                        y3="1.97154"
                        z3="0.07727"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.95302"
                        y3="-0.10461"
                        z3="-2.13599"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.12265"
                        y3="1.66257"
                        z3="-1.92622"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.25271"
                        y3="-0.05191"
                        z3="1.12098"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.39755"
                        y3="1.3471"
                        z3="-0.04289"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.91525"
                        y3="2.70458"
                        z3="0.85794"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.24654"
                        y3="3.19124"
                        z3="1.26052"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.19747"
                        y3="2.21168"
                        z3="2.40936"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.74846"
                        y3="-2.26856"
                        z3="0.12823"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.42326"
                        y3="-3.18242"
                        z3="0.89235"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.53294"
                        y3="-3.10468"
                        z3="-0.8822"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.37003"
                        y3="2.07516"
                        z3="-1.11327"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.07026"
                        y3="-1.16307"
                        z3="0.67315"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.17555"
                        y3="1.60805"
                        z3="0.58072"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.97457"
                        y3="-1.49532"
                        z3="2.29486"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
               </bondArray>
               <formula concise="C 15 H 16 N 2 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">224.17329999999987</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/C15H16N2O/c1-11-7-12(2)9-14(8-11)15(18)17-10-13-3-5-16-6-4-13/h3-9,17H,10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,15,16,17,18,10,8,7,9,5,6,12,4,11,3,2,1/E:(1,2)(3,4)(5,6)(8,9)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:34O1NN2C3C3C3C3C3CC3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s4s5;s2;s5s6;s1s2s4;s9;s5;s6;s12;s12;s3s15;s3s16;s7;s8;s9;s9;s10;s2;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17349.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=000040146-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=7GB</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">000040146</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000119 0.000039 0.126447 0.029763</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.009710e-05</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">1167.5569676087</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">212</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">496</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">212</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">64</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">64</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.07952"
                                 y3="-1.155953"
                                 z3="-2.027848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.60611"
                                 y3="0.692849"
                                 z3="-0.797674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-5.168592"
                                 y3="0.037309"
                                 z3="1.522363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.69837"
                                 y3="-0.137962"
                                 z3="-0.519748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.455029"
                                 y3="1.094729"
                                 z3="0.691442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.808571"
                                 y3="-1.272936"
                                 z3="0.048166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.525375"
                                 y3="-1.285181"
                                 z3="-0.54852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.173368"
                                 y3="1.05111"
                                 z3="0.094449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.951336"
                                 y3="0.710867"
                                 z3="-1.386481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.254768"
                                 y3="-0.077171"
                                 z3="0.663118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.347777"
                                 y3="-0.245665"
                                 z3="-1.17954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.059182"
                                 y3="0.489447"
                                 z3="-0.364023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.976987"
                                 y3="2.367462"
                                 z3="1.336641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.676714"
                                 y3="-2.519186"
                                 z3="0.042624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.238425"
                                 y3="1.272805"
                                 z3="-0.377925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.960009"
                                 y3="-0.52698"
                                 z3="0.619513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.254573"
                                 y3="1.01372"
                                 z3="0.570803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.024651"
                                 y3="-0.714188"
                                 z3="1.527718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.146321"
                                 y3="-2.18022"
                                 z3="-1.054305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.575575"
                                 y3="1.971538"
                                 z3="0.077272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.953023"
                                 y3="-0.104605"
                                 z3="-2.135986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.122655"
                                 y3="1.662568"
                                 z3="-1.926215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.252711"
                                 y3="-0.051913"
                                 z3="1.12098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.397546"
                                 y3="1.347097"
                                 z3="-0.042888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.915254"
                                 y3="2.704575"
                                 z3="0.857938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.246541"
                                 y3="3.19124"
                                 z3="1.260523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.197465"
                                 y3="2.211683"
                                 z3="2.409359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.748459"
                                 y3="-2.268559"
                                 z3="0.128232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.423264"
                                 y3="-3.182417"
                                 z3="0.892353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.532937"
                                 y3="-3.104682"
                                 z3="-0.8822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.370031"
                                 y3="2.075158"
                                 z3="-1.113273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.070259"
                                 y3="-1.163068"
                                 z3="0.673147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.175547"
                                 y3="1.608048"
                                 z3="0.580721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.974567"
                                 y3="-1.495316"
                                 z3="2.294864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 16 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">224.17329999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H16N2O/c1-11-7-12(2)9-14(8-11)15(18)17-10-13-3-5-16-6-4-13/h3-9,17H,10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,15,16,17,18,10,8,7,9,5,6,12,4,11,3,2,1/E:(1,2)(3,4)(5,6)(8,9)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:34O1NN2C3C3C3C3C3CC3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s4s5;s2;s5s6;s1s2s4;s9;s5;s6;s12;s12;s3s15;s3s16;s7;s8;s9;s9;s10;s2;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 2.324110 0.000000 6.447523 5.160285 0.000000 2.435436 2.465384 7.166317 0.000000 4.884073 4.344171 8.727852 2.464216 0.000000 4.269583 4.906033 9.191271 2.462446 2.478837 0.000000 2.861349 3.712261 8.076798 1.414523 2.840024 1.415195 0.000000 3.709376 2.941043 7.547921 1.420124 1.414552 2.842045 2.448586 0.000000 2.832092 1.468554 4.389281 3.846049 5.804644 6.258611 4.972658 4.395691 0.000000 5.083086 5.133710 9.463145 2.817452 1.419061 1.416726 2.432726 2.434877 6.583129 0.000000 1.272876 1.391593 6.149039 1.506993 3.866813 3.813088 2.494136 2.576326 2.498739 4.323003 0.000000 3.914985 2.499397 2.865744 4.801270 6.626863 7.102248 5.862646 5.282541 1.523736 7.407425 3.579501 0.000000 6.238949 5.325825 9.439583 3.862049 1.519398 3.865363 4.359221 2.555164 6.730878 2.550887 5.131351 7.478427 0.000000 5.222973 6.239511 10.278879 3.854481 3.869607 1.518829 2.549604 4.360784 7.510435 2.554699 5.040067 8.310314 5.103276 0.000000 5.221663 3.702195 2.450052 6.103762 7.769459 8.450828 7.233352 6.432991 2.561979 8.662594 4.897100 1.415788 8.463510 9.697204 0.000000 4.079567 3.006201 2.451815 4.811418 6.617237 6.833488 5.659382 5.396074 2.563922 7.228917 3.775868 1.417851 7.550760 7.913357 2.422490 0.000000 6.317675 4.856325 1.366103 7.131556 8.710814 9.361759 8.189348 7.443294 3.851500 9.572154 6.003006 2.443052 9.361668 10.554187 1.414131 2.764264 0.000000 5.448066 4.367336 1.368714 6.105499 7.740617 7.991285 6.894899 6.601968 3.849932 8.348779 5.163999 2.441219 8.576671 9.009843 2.761397 1.411859 2.326813 0.000000 2.503712 3.987012 8.066263 2.158061 3.935180 2.191274 1.095717 3.429557 5.025885 3.437718 2.644418 5.890745 5.454299 2.778676 7.290120 5.622230 8.222862 6.848138 0.000000 4.055972 2.675878 7.163332 2.195792 2.162948 3.938747 3.449631 1.097652 4.021314 3.423229 2.828967 4.885930 2.740355 5.457551 5.873502 5.206548 6.914616 6.378044 4.340888 0.000000 2.290908 2.059414 4.872734 3.993245 6.219307 6.271482 4.895902 4.830903 1.107590 6.809729 2.495670 2.171713 7.303100 7.384440 3.195481 2.963983 4.413342 4.252759 4.720470 4.654018 0.000000 3.578263 2.124587 4.879743 4.451998 6.187498 6.906143 5.673751 4.786729 1.107428 7.099497 3.209659 2.166504 6.953326 8.221606 2.650585 3.460638 4.057710 4.603934 5.809596 4.217384 1.787646 0.000000 6.155967 6.209806 10.429412 3.915703 2.175075 2.174251 3.427323 3.428233 7.665996 1.098256 5.421099 8.460843 2.743603 2.753554 9.699652 8.241719 10.575504 9.309860 4.348703 4.324929 7.907794 8.162161 0.000000 3.230003 1.020412 5.189262 2.612596 3.930046 4.956237 3.965857 2.591538 2.150417 4.916402 2.093890 2.814782 4.699019 6.379935 3.856180 3.243017 4.906982 4.457756 4.464996 2.073058 2.984628 2.573411 5.936095 0.000000 6.827574 6.105207 10.451781 4.508478 2.179812 4.207264 4.858786 3.291626 7.494154 2.865712 5.806641 8.366099 1.105960 5.292383 9.347040 8.515842 10.313429 9.594709 5.931685 3.507170 8.001769 7.639990 2.789497 5.556985 0.000000 6.304085 5.032003 8.990568 4.080415 2.182356 4.659888 4.881707 2.663003 6.338518 3.472164 5.115570 7.049892 1.103610 6.011459 7.898710 7.263423 8.802627 8.257965 5.951596 2.383251 7.030955 6.428095 3.816049 4.287087 1.784242 0.000000 6.927283 5.972123 9.655966 4.510651 2.179458 4.227179 4.875755 3.286747 7.380285 2.879495 5.808516 7.957177 1.106165 5.311519 8.933906 7.869769 9.703423 8.771614 5.957598 3.517187 7.990861 7.683921 2.810219 5.279692 1.779065 1.784268 0.000000 6.166315 7.071618 11.244671 4.621963 4.109590 2.181935 3.437048 4.878793 8.393937 2.705438 5.913521 9.242481 5.107940 1.103984 10.608266 8.894485 11.490689 9.994414 3.792307 5.949284 8.313976 9.034874 2.478878 7.132715 5.094974 6.111553 5.261339 0.000000 5.612686 6.570272 10.137418 4.322937 4.389968 2.176377 3.045916 4.860189 7.809371 3.118251 5.433861 8.429001 5.585491 1.107317 9.822803 7.851020 10.553269 8.824008 3.158852 5.944488 7.700701 8.617845 3.246584 6.680672 5.907615 6.491820 5.607906 1.781898 0.000000 4.994294 6.390477 10.477294 4.119171 4.612297 2.178435 2.729878 4.877706 7.540458 3.410456 5.077199 8.415851 5.930994 1.103982 9.815981 8.064982 10.717640 9.206220 2.565187 5.952696 7.255351 8.253093 3.721586 6.695703 6.076324 6.773825 6.261840 1.788175 1.779637 0.000000 5.574498 4.022124 3.425946 6.486576 8.090105 8.913372 7.691388 6.732261 2.790344 9.065056 5.258167 2.189562 8.704035 10.212134 1.096279 3.429553 2.178343 3.856757 7.782966 6.064517 3.411632 2.425243 10.105122 4.178090 9.513062 8.055601 9.264425 11.081203 10.439668 10.302765 0.000000 3.452097 2.784147 3.429539 4.083675 5.968818 5.912978 4.756809 4.821395 2.787085 6.417573 3.181348 2.187349 7.033779 6.910735 3.426248 1.095052 3.858592 2.179778 4.668858 4.844887 3.004216 3.839746 7.420317 3.100259 7.986877 6.897345 7.327192 7.915263 6.803798 7.056286 4.355038 0.000000 7.319166 5.810008 2.089945 8.139911 9.644882 10.405109 9.238615 8.381588 4.745395 10.565899 7.006320 3.443188 10.208921 11.623045 2.187197 3.859991 1.096137 3.303928 9.288583 7.775955 5.305034 4.765882 11.560814 5.817412 11.148322 9.578328 10.550245 12.546503 11.635311 11.790742 2.519463 4.953889 0.000000 5.936045 5.069355 2.090788 6.476624 8.029831 8.103971 7.097763 7.008796 4.744787 8.508565 5.684696 3.441932 8.891932 8.998086 3.856931 2.184904 3.302433 1.095985 7.010799 6.909477 5.064894 5.587425 9.412974 5.132200 9.936436 8.670529 8.974244 9.991468 8.679684 9.222875 4.951775 2.523241 4.172945 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H16N2O</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.149428"
                                 y3="-1.891432"
                                 z3="-1.394647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.71105"
                                 y3="0.224148"
                                 z3="-0.964082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-5.225961"
                                 y3="0.134368"
                                 z3="1.533129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.654045"
                                 y3="-0.232141"
                                 z3="-0.438493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.280637"
                                 y3="1.520367"
                                 z3="0.157557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.848871"
                                 y3="-0.871237"
                                 z3="0.476895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.579055"
                                 y3="-1.224657"
                                 z3="-0.038313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.015114"
                                 y3="1.138183"
                                 z3="-0.345778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.045409"
                                 y3="-0.103768"
                                 z3="-1.482359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.180655"
                                 y3="0.50305"
                                 z3="0.56837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.326261"
                                 y3="-0.703447"
                                 z3="-0.973177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.141794"
                                 y3="-0.004024"
                                 z3="-0.428906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.680745"
                                 y3="2.983513"
                                 z3="0.245233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.823288"
                                 y3="-1.942018"
                                 z3="0.936004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.385123"
                                 y3="0.607951"
                                 z3="-0.718862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.965517"
                                 y3="-0.545111"
                                 z3="0.869729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.385965"
                                 y3="0.652325"
                                 z3="0.279192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.020493"
                                 y3="-0.454737"
                                 z3="1.803647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.28637"
                                 y3="-2.274884"
                                 z3="-0.147642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.338918"
                                 y3="1.924461"
                                 z3="-0.705451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.966264"
                                 y3="-1.143487"
                                 z3="-1.855823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.293232"
                                 y3="0.544443"
                                 z3="-2.345379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.166883"
                                 y3="0.789932"
                                 z3="0.957239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.570017"
                                 y3="1.135785"
                                 z3="-0.527884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.591451"
                                 y3="3.186909"
                                 z3="-0.348392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.881637"
                                 y3="3.646836"
                                 z3="-0.128109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.901052"
                                 y3="3.276915"
                                 z3="1.288776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.867712"
                                 y3="-1.586937"
                                 z3="0.892701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.618885"
                                 y3="-2.241451"
                                 z3="1.982288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.742798"
                                 y3="-2.8512"
                                 z3="0.314967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.577881"
                                 y3="1.046474"
                                 z3="-1.70495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.023974"
                                 y3="-1.031373"
                                 z3="1.145746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.355706"
                                 y3="1.122334"
                                 z3="0.078664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.911189"
                                 y3="-0.86841"
                                 z3="2.812661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 16 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">224.17329999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H16N2O/c1-11-7-12(2)9-14(8-11)15(18)17-10-13-3-5-16-6-4-13/h3-9,17H,10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,15,16,17,18,10,8,7,9,5,6,12,4,11,3,2,1/E:(1,2)(3,4)(5,6)(8,9)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:34O1NN2C3C3C3C3C3CC3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s4s5;s2;s5s6;s1s2s4;s9;s5;s6;s12;s12;s3s15;s3s16;s7;s8;s9;s9;s10;s2;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8474429 0.1668437 0.1589465</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= 9870 NPrTT= 50512 LenC2= 8498 LenP2D= 27377.</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= 212 RedAO= T EigKep= 7.04D-04 NBF= 212</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212</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= 206 206 206 206 206 MxSgAt= 34 MxSgA2= 34.</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">-764.618500383935</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.544568583355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.073931800580</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.775497994699</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.230929411343</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.840509069075</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.065011074376</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.921673330303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.081164261228</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.927361152794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005687822491</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.928155325906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000794173112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.928348705085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000193379178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.928359300620</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010595535</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.928505151888</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000145851269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.928504754616</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000397273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.928505575447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000820831</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.928505669075</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000093628</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.928505688980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019905</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.928505693533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004553</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.928505693661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.928505693705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.928505693720</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-764.928505694</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.610833193706e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.114311401683e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.420742609010e+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=259882369.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      156346 IEndB=      156346 NGot=   939524096 MDV=   684473420</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   684473420 LenY=   684428035</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=  22578 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=    34.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     35 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=1111111111111111111111111111111111</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= 939523540 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=259736133.</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= 22578 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 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 0 Test12= 9.47D-15 1.00D-09 XBig12= 4.03D+02 7.91D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 102 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 1 Test12= 9.47D-15 1.00D-09 XBig12= 1.32D+02 1.82D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 2 Test12= 9.47D-15 1.00D-09 XBig12= 5.11D-01 6.75D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 3 Test12= 9.47D-15 1.00D-09 XBig12= 3.89D-04 2.94D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">71 vectors produced by pass 4 Test12= 9.47D-15 1.00D-09 XBig12= 6.19D-08 2.98D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 9.47D-15 1.00D-09 XBig12= 4.31D-12 2.40D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 9.47D-15 1.00D-09 XBig12= 1.56D-15 2.88D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.24D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 489 with 105 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 179.37 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">241.691 -14.836 161.895 16.396 -8.661 134.521</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">389.694 -39.052 329.536 37.460 -16.416 255.351</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">PT2138.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun May  7 10:40:30 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="64">-18.73529 -14.03465 -14.00050 -10.00605 -9.94803 -9.94017 -9.93936 -9.93898 -9.92685 -9.92535 -9.92388 -9.92163 -9.91865 -9.91695 -9.91045 -9.90662 -9.90188 -9.89661 -0.94888 -0.86651 -0.85120 -0.79179 -0.75034 -0.71741 -0.70904 -0.69585 -0.65597 -0.63264 -0.62353 -0.58094 -0.57492 -0.55139 -0.53613 -0.52424 -0.48322 -0.46356 -0.45337 -0.43868 -0.43147 -0.42363 -0.41199 -0.39246 -0.38658 -0.38265 -0.37961 -0.37362 -0.37056 -0.36769 -0.35830 -0.35597 -0.34932 -0.34463 -0.33345 -0.32227 -0.31142 -0.30541 -0.30469 -0.25995 -0.24491 -0.22965 -0.22521 -0.22026 -0.20806 -0.20378</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="148">-0.07520 -0.06533 -0.05437 -0.04203 0.00690 0.04816 0.07273 0.08508 0.09033 0.09317 0.09545 0.09771 0.10289 0.12452 0.13343 0.13507 0.13921 0.14236 0.14516 0.15308 0.15576 0.15741 0.16301 0.16742 0.16883 0.17337 0.18358 0.19425 0.20165 0.20914 0.22405 0.23269 0.23624 0.24270 0.24993 0.25296 0.26009 0.27210 0.27271 0.27509 0.28276 0.28524 0.29355 0.30252 0.30367 0.31638 0.31856 0.32447 0.32858 0.33252 0.33812 0.34465 0.36435 0.36975 0.37233 0.37648 0.38205 0.39600 0.39818 0.40144 0.40587 0.41094 0.41518 0.42491 0.42792 0.43438 0.43817 0.44999 0.45308 0.46696 0.48615 0.49496 0.50105 0.50929 0.52273 0.54312 0.58141 0.58663 0.59089 0.60269 0.61762 0.62608 0.63503 0.64155 0.64735 0.65175 0.66601 0.69300 0.71615 0.74019 0.75358 0.79725 0.81587 0.82801 0.84285 0.85059 0.86386 0.88111 0.89673 0.90566 0.91576 0.93930 0.94527 0.96705 0.97485 0.98065 0.99655 1.03135 1.05326 1.05830 1.06391 1.08285 1.08747 1.10302 1.10563 1.11833 1.15169 1.15935 1.18213 1.23172 1.25528 1.27325 1.28778 1.29150 1.29750 1.36133 1.43386 1.45691 1.48859 1.70218 22.28934 22.32734 22.50716 22.50881 22.54035 22.54547 22.60555 22.62097 22.63174 22.63492 22.66598 22.68755 22.70626 22.71133 22.79319 31.48877 31.50614 41.56225</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="34">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="34">O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="34">-0.277275 -0.399400 -0.007011 0.309186 0.464796 0.466470 -0.531840 -0.568626 -0.493618 -0.530854 0.149344 0.496314 -0.814224 -0.808527 -0.372464 -0.317020 -0.324490 -0.335464 0.278695 0.218159 0.274200 0.228181 0.238073 0.308890 0.234060 0.221793 0.233021 0.223238 0.237096 0.233553 0.233570 0.251201 0.240278 0.240693</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">O N N C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.277275 -0.090510 -0.007011 0.309186 0.464796 0.466470 -0.253144 -0.350467 0.008763 -0.292781 0.149344 0.496314 -0.125349 -0.114640 -0.138894 -0.065818 -0.084212 -0.094771</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.24355169e+00 1.33985510e+00 -8.53912598e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
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                     </module>
                  </module>
                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
                  <list id="l716.thermochemistry">
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                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00000</scalar>
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                        <array dataType="xsd:integer" dictRef="x:elementType" size="34">8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="34">15.99491 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">240.12626</scalar>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99995 8.1E-4 0.00997 -1.9E-4 0.99807 -0.0621 -0.01001 0.0621 0.99802</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
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                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.04067 0.00801 0.00763</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.84744 0.16684 0.15895</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">721434.2</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="95">17.30 34.44 44.85 46.80 66.81 163.52 187.34 268.81 297.27 317.84 324.16 345.93 394.24 430.27 529.80 537.25 609.85 655.65 710.42 720.04 745.14 772.57 793.02 825.62 876.87 952.39 992.15 1042.21 1064.91 1076.62 1157.12 1191.12 1254.41 1271.59 1278.17 1294.32 1357.60 1362.40 1381.59 1383.53 1405.81 1411.60 1422.96 1465.50 1467.43 1506.45 1516.37 1527.19 1531.46 1566.47 1644.93 1692.83 1745.65 1762.38 1764.35 1781.82 1862.58 1867.50 1892.51 1911.84 1958.67 1988.86 2010.80 2013.05 2021.51 2054.60 2066.46 2099.93 2112.72 2114.62 2118.76 2125.83 2132.57 2151.45 2244.89 2277.12 2284.91 2316.83 2329.08 4284.70 4285.70 4288.24 4367.03 4400.59 4403.13 4436.90 4444.32 4475.10 4480.30 4494.36 4505.42 4526.14 4527.42 4544.75 5126.65</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.274780</scalar>
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                             dictRef="cc:zpe.thermalcorrener"
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.292178</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.226681</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-764.653726</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-764.637272</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-764.636328</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-764.701825</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">182.752</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">62.111</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">137.850</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">42.329</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">33.925</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">180.974</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">56.150</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">61.596</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.987</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">7.644</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.985</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">6.277</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.983</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.753</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.983</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.669</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.595</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.979</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.964</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.607</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.938</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.206</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.612</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.923</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.943</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.632</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.858</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.259</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.641</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.830</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.073</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.648</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.809</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.952</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.650</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.802</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.916</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.658</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.779</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.800</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.676</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.721</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.571</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.692</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.675</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.422</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.741</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.538</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.087</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.745</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.527</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.066</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.786</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.418</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.879</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.814</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.348</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.779</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.849</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.264</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.674</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.856</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.249</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.657</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.873</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.930</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.088</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.497</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">22.123958</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">50.942296</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.800871</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.762633</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">15.571538</scalar>
                     </list>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.irspectrum">
                     <scalar cmlx:templateRef="discard"
                             dataType="xsd:string"
                             dictRef="g:irspectrum">000040146</scalar>
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               </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">3.1608 3.4056 -0.2170</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.6514</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-106.7157 -104.3820 -109.2184</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.4797 17.5854 -8.4562</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.0563 2.3900 -2.4464 -1.4797 17.5854 -8.4562</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">162.3812 14.5379 -4.3577 21.9642 15.5511 -58.9762 3.6336 0.1600 8.4303 10.0477</array>
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                  </list>
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                        inline="InChI=1S/C15H16N2O/c1-11-7-12(2)9-14(8-11)15(18)17-10-13-3-5-16-6-4-13/h3-9,17H,10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,15,16,17,18,10,8,7,9,5,6,12,4,11,3,2,1/E:(1,2)(3,4)(5,6)(8,9)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:34O1NN2C3C3C3C3C3CC3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s4s5;s2;s5s6;s1s2s4;s9;s5;s6;s12;s12;s3s15;s3s16;s7;s8;s9;s9;s10;s2;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
