<?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-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000033073</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-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="4.9767" y3="1.2478" z3="0.1001"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.8470"
                        y3="-2.7780"
                        z3="-0.2943"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.5560"
                        y3="-0.2570"
                        z3="0.0764"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.3519"
                        y3="-0.7519"
                        z3="0.4305"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.6533"
                        y3="-0.5760"
                        z3="0.9953"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.5879"
                        y3="1.1583"
                        z3="-0.3100"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.9931"
                        y3="-0.1455"
                        z3="0.4087"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.9592"
                        y3="1.5384"
                        z3="-0.8575"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.6076"
                        y3="-1.0033"
                        z3="-0.5885"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.9060"
                        y3="-0.6512"
                        z3="-0.1628"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.7537"
                        y3="-1.5605"
                        z3="-0.3430"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.0609"
                        y3="1.0487"
                        z3="0.1736"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.7015"
                        y3="0.7147"
                        z3="-0.2253"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.1593"
                        y3="-1.1901"
                        z3="0.0635"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.7883"
                        y3="1.5723"
                        z3="-0.0555"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.2463"
                        y3="-0.3326"
                        z3="0.2331"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.2229"
                        y3="1.9659"
                        z3="0.3558"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.6797"
                        y3="-1.6541"
                        z3="1.1917"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.4868"
                        y3="-0.0661"
                        z3="1.9528"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.3553"
                        y3="1.7774"
                        z3="0.5659"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.8355"
                        y3="1.3756"
                        z3="-1.0764"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.7913"
                        y3="-0.3158"
                        z3="1.1382"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.2412"
                        y3="-0.7179"
                        z3="-0.4935"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.1783"
                        y3="1.0145"
                        z3="-1.7960"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.9932"
                        y3="2.6130"
                        z3="-1.0632"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.8741"
                        y3="-0.8524"
                        z3="-1.6495"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.7272"
                        y3="1.1566"
                        z3="-0.4052"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.3224"
                        y3="-2.2626"
                        z3="0.1124"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.6319"
                        y3="2.6466"
                        z3="-0.1063"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.2330"
                        y3="-0.7525"
                        z3="0.4093"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.9118"
                        y3="2.9120"
                        z3="0.8117"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.6885"
                        y3="2.1789"
                        z3="-0.6116"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.9753"
                        y3="1.5238"
                        z3="1.0178"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
               </bondArray>
               <formula concise="C 13 H 16 N 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.15129999999988</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/C13H16N2O2/c1-11-2-4-12(5-3-11)13(16)10-14-15-6-8-17-9-7-15/h2-5,10H,6-9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,16,13,14,5,6,7,8,9,12,10,11,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.2,16.1/rA:33OO1NN2CCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s5;s1s6;s4;;s2s9s10;;s10;s10;s12s13;s12s14;s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s13;s14;s15;s16;s17;s17;s17;/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-6074.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=000033073.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) 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">000033073</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">16 16 14 14 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="33">15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="33">0 0 2 2 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="33">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="34">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 1 2 3 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 12 12 12 13 13 14 14 15 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">7 8 11 4 5 6 9 7 18 19 8 20 21 22 23 24 25 11 26 11 13 14 15 16 17 15 27 16 28 29 30 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.4272 1.4271 1.222 1.3491 1.4664 1.4674 1.2867 1.5246 1.0962 1.0975 1.5247 1.0975 1.0958 1.0947 1.0969 1.0969 1.0946 1.4913 1.1043 1.4789 1.3825 1.3829 1.395 1.395 1.4915 1.3948 1.0849 1.3949 1.0859 1.0868 1.0867 1.0953 1.0945 1.0954</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="59">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">7 4 4 5 3 3 3 3 7 7 18 3 3 3 8 8 20 1 1 1 5 5 22 1 1 1 6 6 24 4 4 11 11 11 13 2 2 9 15 15 16 10 10 15 10 10 16 12 12 13 12 12 14 12 12 12 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">1 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">8 5 6 6 9 7 18 19 18 19 19 8 20 21 20 21 21 5 22 23 22 23 23 6 24 25 24 25 25 11 26 26 13 14 14 9 10 10 16 17 17 15 27 27 16 28 28 13 29 29 14 30 30 31 32 33 32 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="59">110.6143 115.0617 116.251 111.0115 112.3393 110.7976 110.1368 109.3973 108.9948 109.7427 107.715 110.7654 109.2256 111.1312 109.6673 108.4799 107.5055 110.4116 107.7197 109.5242 109.904 111.5847 107.5789 110.4583 109.5372 107.6884 111.5802 109.8858 107.5707 118.0784 126.4841 115.437 119.1237 119.1101 121.7662 116.648 123.2455 120.105 119.9934 119.9959 120.0106 119.124 122.8728 118.0029 119.117 121.8946 118.9884 120.0008 120.6611 119.3379 119.9986 120.6775 119.3239 111.1449 110.066 111.1474 108.6996 106.9879 108.6941</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="78">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">8 8 8 7 7 7 5 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 26 26 13 13 14 14 11 11 14 14 11 11 13 13 16 16 17 17 15 15 17 17 15 15 15 16 16 16 10 10 27 27 10 10 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">7 7 7 8 8 8 4 4 5 5 5 5 5 5 6 6 6 6 6 6 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="78">5 22 23 6 24 25 9 9 7 18 19 7 18 19 8 20 21 8 20 21 11 26 1 22 23 1 22 23 1 22 23 1 24 25 1 24 25 1 24 25 2 10 2 10 2 9 2 9 15 27 15 27 16 28 16 28 13 29 13 29 14 30 14 30 31 32 33 31 32 33 12 29 12 29 12 30 12 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="78">-60.3719 179.6117 62.887 60.3552 -62.938 -179.6426 -150.0051 77.7769 171.9377 51.2668 -66.9431 -53.4213 -174.0922 67.6979 -172.5818 66.5255 -51.9194 53.3615 -67.5311 174.0239 179.8178 0.1144 56.7549 175.4482 -65.2984 178.101 -63.2057 56.0478 -64.1601 54.5332 173.7867 -56.66 65.4395 -175.3321 63.9707 -173.9298 -54.7014 -178.8841 -56.7846 62.4438 -89.7211 89.8501 90.0148 -90.414 179.541 -0.0007 -0.4696 179.9887 179.9927 0.2071 0.0036 -179.782 -179.9818 -0.0264 0.0073 179.9627 0.0125 179.8534 179.9713 -0.1877 -0.0014 -179.8967 -179.9603 0.1444 -30.5979 89.8824 -149.6426 149.3609 -90.1588 30.3162 -0.0135 -179.8566 179.7826 -0.0605 -0.0084 179.8883 -179.965 -0.0683</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">181</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">198</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">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 9045 NPrTT= 46158 LenC2= 7848 LenP2D= 25559.</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= 202 RedAO= T EigKep= 7.00D-04 NBF= 202</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202</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 32 out of a maximum of 181</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="93">0.00007 0.00069 0.00232 0.00537 0.00566 0.00859 0.01593 0.01687 0.01910 0.02128 0.02163 0.02183 0.02197 0.02233 0.02246 0.02298 0.02392 0.02841 0.03366 0.04141 0.04323 0.05021 0.05243 0.05589 0.05647 0.05800 0.06276 0.06325 0.07228 0.07360 0.08898 0.09060 0.09238 0.09418 0.10986 0.11571 0.11707 0.13247 0.15195 0.15910 0.15981 0.16001 0.16009 0.16027 0.16081 0.16141 0.16632 0.16983 0.19795 0.21767 0.22029 0.22963 0.23686 0.24689 0.25130 0.25235 0.25600 0.28528 0.29769 0.30629 0.32831 0.33257 0.33520 0.33932 0.33979 0.34023 0.34105 0.34173 0.34202 0.34209 0.34276 0.34287 0.34479 0.34539 0.34822 0.35133 0.35181 0.35276 0.35280 0.35725 0.38079 0.39263 0.40348 0.42308 0.43280 0.46548 0.46755 0.47798 0.48405 0.54627 0.55863 0.75167 0.90136</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.30055774D-09.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00224665 0.00000304 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000214 0.00000020 0.00000020</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="171">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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="171">2.78401 2.77347 2.42419 2.57620 2.79502 2.80538 2.50938 2.90479 2.08356 2.09933 2.91666 2.09988 2.08704 2.08163 2.09998 2.10031 2.08234 2.80092 2.08356 2.84182 2.68552 2.69141 2.67935 2.68740 2.86819 2.66751 2.06309 2.65504 2.06952 2.07320 2.07338 2.08523 2.09221 2.08939 1.90830 2.00272 2.17791 2.02683 2.12186 1.92487 1.87866 1.91673 1.94313 1.90756 1.89242 1.91495 1.92115 1.91382 1.93038 1.89342 1.88969 1.92862 1.84671 1.91535 1.93384 1.92427 1.91361 1.95609 1.91570 1.84686 1.90993 1.92404 1.91014 2.17250 2.16446 1.94604 2.18101 2.03703 2.06506 2.01498 2.08799 2.18022 2.05842 2.11750 2.10724 2.10026 2.08002 2.10290 2.11116 2.05476 2.11725 2.12005 2.07954 2.08359 2.11141 2.08304 2.08873 1.94801 1.93759 1.94380 1.87866 1.88545 1.86690 -1.07706 3.11184 1.04860 1.06285 -1.06320 -3.12260 2.85443 0.13882 2.66277 0.53981 -1.51710 -0.86645 -2.98941 1.23686 -2.73900 1.41601 -0.66110 0.83380 -1.29437 2.91171 3.10202 -0.06190 0.96492 3.00604 -1.15548 3.04918 -1.19288 0.92879 -1.14388 0.89724 3.01891 -0.91803 1.21132 -2.97022 1.20462 -2.94922 -0.84758 -3.00844 -0.87910 1.22255 3.07651 -0.06602 -0.04520 3.09546 3.07736 -0.06326 -0.04986 3.09271 -3.12673 0.01451 0.00028 3.14152 3.12967 -0.00698 0.00146 -3.13519 0.00383 -3.13631 -3.12961 0.01344 -0.00206 3.13770 3.13142 -0.01200 -0.17859 1.91739 -2.28748 2.97139 -1.21582 0.86249 -0.00298 3.13715 3.13897 -0.00408 -0.00055 -3.14031 3.13592 -0.00384</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="171">0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="171">0.00001 0.00002 -0.00001 0.00002 0.00003 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00004 -0.00004 0.00004 0.00000 0.00004 0.00000 -0.00004 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00004 0.00002 -0.00005 0.00002 -0.00010 0.00004 -0.00002 0.00001 -0.00001 0.00003 0.00000 -0.00001 -0.00003 -0.00003 0.00003 -0.00002 0.00004 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00012 0.00004 0.00007 -0.00001 0.00002 -0.00001 0.00004 0.00004 -0.00008 -0.00001 0.00008 -0.00007 0.00001 0.00004 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00006 -0.00007 0.00010 -0.00003 -0.00007 0.00007 0.00008 0.00009 -0.00003 -0.00002 -0.00002 -0.00023 0.00013 0.00010 0.00008 0.00009 -0.00019 -0.00022 -0.00021 -0.00011 -0.00005 -0.00007 0.00024 0.00030 0.00028 0.00041 -0.00007 0.00004 0.00004 0.00004 0.00006 0.00006 0.00006 0.00007 0.00007 0.00007 -0.00014 -0.00015 -0.00013 -0.00021 -0.00022 -0.00021 -0.00017 -0.00018 -0.00017 -0.00107 -0.00096 -0.00064 -0.00053 -0.00212 -0.00224 -0.00184 -0.00196 0.00036 0.00038 0.00007 0.00009 -0.00025 -0.00014 0.00002 0.00012 0.00001 0.00000 -0.00006 -0.00007 0.00008 0.00005 0.00016 0.00012 0.00542 0.00559 0.00549 0.00534 0.00552 0.00542 -0.00009 -0.00008 -0.00011 -0.00010 -0.00010 -0.00006 -0.00021 -0.00017</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="171">0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00003 0.00004 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00004 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00003 -0.00004 -0.00005 -0.00004 0.00003 0.00002 0.00003 -0.00006 -0.00006 0.00012 0.00011 0.00013 0.00010 0.00009 0.00011 -0.00014 -0.00018 -0.00017 -0.00012 -0.00016 -0.00016 0.00000 -0.00009 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00005 0.00005 0.00004 0.00010 0.00010 0.00009 0.00009 0.00009 0.00008 0.00005 0.00008 0.00013 0.00016 -0.00029 -0.00032 -0.00024 -0.00027 -0.00003 0.00008 -0.00009 0.00003 0.00003 -0.00005 0.00008 0.00001 0.00002 0.00005 -0.00014 -0.00011 -0.00002 -0.00003 0.00014 0.00013 0.00076 0.00076 0.00072 0.00060 0.00060 0.00056 0.00004 0.00000 -0.00008 -0.00011 -0.00003 -0.00002 0.00005 0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="171">0.00001 0.00000 0.00001 0.00001 0.00003 0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00004 0.00004 -0.00005 0.00005 -0.00001 0.00004 0.00000 -0.00004 0.00000 -0.00001 0.00001 -0.00003 -0.00001 0.00005 0.00000 -0.00006 -0.00001 -0.00006 0.00004 0.00000 -0.00001 -0.00002 0.00003 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00009 0.00003 0.00006 -0.00005 0.00005 0.00000 0.00005 0.00004 -0.00009 0.00000 0.00009 -0.00009 0.00001 0.00003 -0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00005 0.00011 -0.00002 -0.00010 0.00003 0.00003 0.00004 0.00001 0.00001 0.00001 -0.00029 0.00008 0.00022 0.00019 0.00022 -0.00010 -0.00013 -0.00010 -0.00025 -0.00023 -0.00025 0.00012 0.00014 0.00012 0.00041 -0.00016 0.00003 0.00002 0.00003 0.00004 0.00003 0.00004 0.00005 0.00004 0.00005 -0.00009 -0.00009 -0.00009 -0.00012 -0.00012 -0.00012 -0.00008 -0.00009 -0.00008 -0.00102 -0.00088 -0.00052 -0.00038 -0.00242 -0.00256 -0.00208 -0.00222 0.00033 0.00046 -0.00002 0.00012 -0.00021 -0.00019 0.00010 0.00013 0.00002 0.00005 -0.00021 -0.00018 0.00006 0.00002 0.00029 0.00025 0.00618 0.00635 0.00622 0.00594 0.00611 0.00598 -0.00005 -0.00008 -0.00019 -0.00022 -0.00013 -0.00009 -0.00016 -0.00011</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="171">2.78402 2.77347 2.42420 2.57621 2.79505 2.80541 2.50938 2.90477 2.08356 2.09932 2.91664 2.09988 2.08703 2.08163 2.09998 2.10031 2.08234 2.80090 2.08357 2.84180 2.68548 2.69145 2.67930 2.68745 2.86818 2.66755 2.06309 2.65500 2.06952 2.07320 2.07339 2.08520 2.09220 2.08944 1.90830 2.00266 2.17790 2.02677 2.12189 1.92487 1.87866 1.91671 1.94317 1.90756 1.89241 1.91493 1.92114 1.91382 1.93038 1.89344 1.88971 1.92862 1.84671 1.91534 1.93384 1.92428 1.91360 1.95608 1.91570 1.84685 1.90994 1.92405 1.91013 2.17241 2.16449 1.94610 2.18096 2.03708 2.06506 2.01503 2.08803 2.18012 2.05842 2.11759 2.10715 2.10027 2.08005 2.10287 2.11115 2.05476 2.11726 2.12004 2.07955 2.08359 2.11142 2.08304 2.08873 1.94803 1.93762 1.94375 1.87877 1.88543 1.86680 -1.07703 3.11187 1.04865 1.06285 -1.06320 -3.12259 2.85414 0.13889 2.66300 0.54000 -1.51688 -0.86655 -2.98954 1.23676 -2.73925 1.41578 -0.66134 0.83393 -1.29422 2.91184 3.10243 -0.06206 0.96494 3.00606 -1.15545 3.04922 -1.19285 0.92882 -1.14384 0.89728 3.01895 -0.91812 1.21123 -2.97031 1.20450 -2.94934 -0.84769 -3.00852 -0.87918 1.22247 3.07548 -0.06691 -0.04571 3.09508 3.07495 -0.06582 -0.05194 3.09049 -3.12640 0.01497 0.00027 -3.14155 3.12946 -0.00716 0.00156 -3.13506 0.00385 -3.13626 -3.12981 0.01326 -0.00200 3.13772 3.13172 -0.01175 -0.17241 1.92374 -2.28127 2.97733 -1.20971 0.86847 -0.00303 3.13707 3.13879 -0.00429 -0.00068 -3.14039 3.13576 -0.00395</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">0.000024 0.000004 0.009929 0.002247</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">-3.535075e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="34">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 1 2 3 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 12 12 12 13 13 14 14 15 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">7 8 11 4 5 6 9 7 18 19 8 20 21 22 23 24 25 11 26 11 13 14 15 16 17 15 27 16 28 29 30 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.4732 1.4677 1.2828 1.3633 1.4791 1.4845 1.3279 1.5371 1.1026 1.1109 1.5434 1.1112 1.1044 1.1016 1.1113 1.1114 1.1019 1.4822 1.1026 1.5038 1.4211 1.4242 1.4179 1.4221 1.5178 1.4116 1.0917 1.405 1.0951 1.0971 1.0972 1.1035 1.1071 1.1057</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="59">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">7 4 4 5 3 3 3 3 7 7 18 3 3 3 8 8 20 1 1 1 5 5 22 1 1 1 6 6 24 4 4 11 11 11 13 2 2 9 15 15 16 10 10 15 10 10 16 12 12 13 12 12 14 12 12 12 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">1 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">8 5 6 6 9 7 18 19 18 19 19 8 20 21 20 21 21 5 22 23 22 23 23 6 24 25 24 25 25 11 26 26 13 14 14 9 10 10 16 17 17 15 27 27 16 28 28 13 29 29 14 30 30 31 32 33 32 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="59">109.3375 114.7476 124.7851 116.1289 121.5735 110.2871 107.6393 109.8204 111.3334 109.2949 108.4279 109.7186 110.0738 109.654 110.6027 108.4852 108.2713 110.502 105.8088 109.7414 110.8009 110.2523 109.6416 112.0754 109.7616 105.8171 109.4311 110.2394 109.4427 124.475 124.0145 111.5001 124.9628 116.7132 118.3191 115.45 119.6328 124.9173 117.9387 121.3237 120.7359 120.3363 119.1764 120.4873 120.9606 117.7293 121.3094 121.4699 119.149 119.3811 120.9751 119.3494 119.6753 111.6128 111.0157 111.3718 107.6392 108.028 106.9654</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="77">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">8 8 8 7 7 7 5 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 26 26 13 13 14 14 11 11 14 14 11 11 13 13 16 16 17 17 15 15 17 17 15 15 15 16 16 16 10 10 27 27 10 10 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">7 7 7 8 8 8 4 4 5 5 5 5 5 5 6 6 6 6 6 6 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="77">5 22 23 6 24 25 9 9 7 18 19 7 18 19 8 20 21 8 20 21 11 26 1 22 23 1 22 23 1 22 23 1 24 25 1 24 25 1 24 25 2 10 2 10 2 9 2 9 15 27 15 27 16 28 16 28 13 29 13 29 14 30 14 30 31 32 33 31 32 33 12 29 12 29 12 30 12</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="77">-61.7108 178.295 60.0806 60.8965 -60.9171 -178.9119 163.547 7.9536 152.5657 30.929 -86.9236 -49.644 -171.2807 70.8666 -156.9334 81.1315 -37.878 47.7735 -74.1617 166.8288 177.7329 -3.5464 55.2857 172.2334 -66.204 174.7053 -68.3471 53.2155 -65.5397 51.4079 172.9705 -52.5991 69.4035 -170.1812 69.0195 -168.9779 -48.5625 -172.3711 -50.3685 70.0469 176.2708 -3.7829 -2.5896 177.3567 176.32 -3.6243 -2.8566 177.1992 -179.1482 0.8313 0.0162 -180.0043 179.3168 -0.3997 0.0834 -179.6331 0.2194 -179.6974 -179.3133 0.77 -0.1181 179.777 179.4174 -0.6875 -10.2322 109.8583 -131.0631 170.2481 -69.6613 49.4173 -0.1709 179.7456 179.8499 -0.2336 -0.0315 -179.9263 179.6747</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O" id="a1" x3="4.9767" y3="1.2478" z3="0.1001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.8470"
                                 y3="-2.7780"
                                 z3="-0.2943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.5560"
                                 y3="-0.2570"
                                 z3="0.0764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.3519"
                                 y3="-0.7519"
                                 z3="0.4305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.6533"
                                 y3="-0.5760"
                                 z3="0.9953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.5879"
                                 y3="1.1583"
                                 z3="-0.3100">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.9931"
                                 y3="-0.1455"
                                 z3="0.4087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.9592"
                                 y3="1.5384"
                                 z3="-0.8575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.6076"
                                 y3="-1.0033"
                                 z3="-0.5885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.9060"
                                 y3="-0.6512"
                                 z3="-0.1628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.7537"
                                 y3="-1.5605"
                                 z3="-0.3430">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.0609"
                                 y3="1.0487"
                                 z3="0.1736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.7015"
                                 y3="0.7147"
                                 z3="-0.2253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.1593"
                                 y3="-1.1901"
                                 z3="0.0635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.7883"
                                 y3="1.5723"
                                 z3="-0.0555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.2463"
                                 y3="-0.3326"
                                 z3="0.2331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.2229"
                                 y3="1.9659"
                                 z3="0.3558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.6797"
                                 y3="-1.6541"
                                 z3="1.1917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.4868"
                                 y3="-0.0661"
                                 z3="1.9528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.3553"
                                 y3="1.7774"
                                 z3="0.5659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.8355"
                                 y3="1.3756"
                                 z3="-1.0764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.7913"
                                 y3="-0.3158"
                                 z3="1.1382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.2412"
                                 y3="-0.7179"
                                 z3="-0.4935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.1783"
                                 y3="1.0145"
                                 z3="-1.7960">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.9932"
                                 y3="2.6130"
                                 z3="-1.0632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.8741"
                                 y3="-0.8524"
                                 z3="-1.6495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.7272"
                                 y3="1.1566"
                                 z3="-0.4052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.3224"
                                 y3="-2.2626"
                                 z3="0.1124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.6319"
                                 y3="2.6466"
                                 z3="-0.1063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.2330"
                                 y3="-0.7525"
                                 z3="0.4093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.9118"
                                 y3="2.9120"
                                 z3="0.8117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.6885"
                                 y3="2.1789"
                                 z3="-0.6116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.9753"
                                 y3="1.5238"
                                 z3="1.0178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 16 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.15129999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H16N2O2/c1-11-2-4-12(5-3-11)13(16)10-14-15-6-8-17-9-7-15/h2-5,10H,6-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,16,13,14,5,6,7,8,9,12,10,11,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.2,16.1/rA:33OO1NN2CCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s5;s1s6;s4;;s2s9s10;;s10;s10;s12s13;s12s14;s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 7.090705 0.000000 2.850399 4.251267 0.000000 4.152968 3.076618 1.349137 0.000000 2.424668 5.173449 1.466358 2.376212 0.000000 2.425398 5.224293 1.467446 2.392676 2.417991 0.000000 1.427161 6.444458 2.462176 3.691414 1.524629 2.828677 0.000000 1.427148 6.484448 2.462641 3.701680 2.827920 1.524695 2.346856 0.000000 4.962928 2.313434 2.189822 1.286680 3.459378 2.944769 4.578519 4.214952 0.000000 7.144710 2.379507 4.485761 3.313013 5.679143 4.846761 6.941176 6.299010 2.573593 0.000000 6.396903 1.222040 3.581776 2.384468 4.709770 4.308045 5.965986 5.663861 1.491268 1.478883 0.000000 9.040092 5.019135 6.745196 5.710216 7.926142 6.667265 9.135442 8.100924 5.156199 2.765216 4.244098 0.000000 6.707342 3.596371 4.377388 3.450252 5.641778 4.313109 6.779349 5.755144 2.900928 1.382537 2.467532 2.416081 0.000000 8.493479 2.827751 5.790984 4.547267 6.903397 6.219710 8.226298 7.678932 3.827471 1.382890 2.467661 2.416036 2.415957 0.000000 7.773335 4.769778 5.650246 4.772773 6.871214 5.398119 7.982262 6.795080 4.295339 2.394560 3.746557 1.395046 1.394792 2.789741 0.000000 9.358370 4.220589 6.804525 5.617350 7.940017 7.015984 9.242962 8.486476 4.968421 2.394838 3.746716 1.394956 2.789798 1.394862 2.416133 0.000000 10.228044 6.486580 8.095099 7.114774 9.255114 7.880616 10.432040 9.271775 6.610793 4.256757 5.735640 1.491542 3.781988 3.782092 2.500273 2.500381 0.000000 3.360777 4.895136 2.111512 2.609989 1.096161 3.369974 2.148018 3.803866 3.609772 5.834426 4.692451 8.261873 6.047844 6.946946 7.334861 8.092389 9.646731 0.000000 2.716364 5.584414 2.103261 2.710261 1.097509 2.725333 2.158585 3.270377 3.953017 5.822405 5.048343 7.834290 5.680865 7.000248 6.789293 7.926489 9.085060 1.771504 0.000000 2.714624 5.634389 2.102064 2.724427 2.721705 1.097537 3.268064 2.157703 3.481291 4.958607 4.651189 6.469353 4.267664 6.282458 5.185058 6.938586 7.583455 3.731066 2.569489 0.000000 3.356728 5.005984 2.124488 2.651579 3.377141 1.095762 3.806535 2.141150 2.721204 4.352172 3.982777 6.036298 3.697503 5.729766 4.739246 6.451436 7.226386 4.210040 3.739163 1.768837 0.000000 2.045989 7.223677 3.405590 4.516558 2.158511 3.812089 1.094667 3.282905 5.506804 7.813675 6.824973 9.992905 7.685253 9.057186 8.865629 10.078338 11.275234 2.500553 2.456958 4.063879 4.838764 0.000000 2.070338 6.430387 2.783436 3.997698 2.181304 3.254812 1.096887 2.620479 4.643353 7.155158 6.055696 9.491837 7.094037 8.432178 8.361204 9.523080 10.836119 2.480857 3.080121 3.959453 4.039964 1.768259 0.000000 2.070523 6.472387 2.784682 4.008243 3.255253 2.181341 2.621107 1.096931 4.275450 6.516180 5.750344 8.471417 6.093359 7.884058 7.202360 8.769596 9.691128 4.036877 3.962243 3.079597 2.477283 3.602915 2.414016 0.000000 2.045559 7.285714 3.406043 4.531022 3.810863 2.158317 3.282623 1.094639 4.976470 6.801932 6.361592 8.297303 6.060959 8.178709 6.934498 8.845695 9.347128 4.836424 4.065744 2.456605 2.487369 4.081323 3.602354 1.768180 0.000000 4.929834 2.916623 2.482342 2.136538 3.846468 2.962142 4.658547 3.982591 1.104316 3.159069 2.204105 5.593934 3.334346 4.395080 4.672599 5.480225 7.009811 4.072657 4.518964 3.744035 2.493335 5.677858 4.519512 3.797962 4.699099 0.000000 5.726964 3.937985 3.606883 2.943369 4.914477 3.316467 5.922814 4.723631 2.545674 2.171743 2.717941 3.385293 1.084850 3.412007 2.131485 3.874172 4.630918 5.465427 4.981260 3.290932 2.658176 6.858636 6.256464 5.100828 4.983597 2.854562 0.000000 9.011000 2.560986 6.211225 4.922650 7.230804 6.841975 8.585886 8.271034 4.185928 2.162992 2.701583 3.393204 3.406710 1.085932 3.875553 2.143142 4.642344 7.110877 7.387617 6.983090 6.422903 9.375597 8.722870 8.404872 8.869696 4.764826 4.323644 0.000000 7.738865 5.713799 5.947989 5.263898 7.148595 5.431652 8.136441 6.725698 4.903942 3.377219 4.613388 2.161867 2.147567 3.876500 1.086813 3.405453 2.718487 7.747072 7.002651 5.106812 4.744913 9.015259 8.570618 7.204003 6.693933 5.188112 2.436662 4.962345 0.000000 10.408399 4.882079 7.811841 6.584934 8.907350 8.083008 10.244099 9.557696 5.930524 3.377349 4.613345 2.161873 3.876453 2.147394 3.405480 1.086710 2.718945 8.992289 8.881917 8.000451 7.529927 11.056997 10.513092 9.826403 9.930640 6.445565 4.960878 2.453354 4.311084 0.000000 10.052779 7.079685 8.145629 7.266596 9.249908 7.783262 10.373898 9.130589 6.910420 4.762445 6.215013 2.145481 4.026105 4.523083 2.656329 3.362305 1.095323 9.736916 8.983745 7.359244 7.172970 11.183991 10.861083 9.645233 9.105146 7.328359 4.698207 5.458177 2.472065 3.700494 0.000000 10.729397 6.936257 8.624311 7.696934 9.871212 8.344542 10.979090 9.672064 7.054630 4.745334 6.197379 2.131425 4.264889 4.266471 3.014692 3.016801 1.094539 10.281389 9.787865 8.139437 7.581023 11.877337 11.307685 10.005617 9.701943 7.302995 5.069733 5.084243 3.133189 3.137327 1.779461 0.000000 10.993846 6.821037 8.765875 7.694907 9.854928 8.673237 11.111407 10.109958 7.231943 4.762735 6.215287 2.145535 4.523860 4.025643 3.363227 2.655450 1.095355 10.166037 9.640194 8.346701 8.088030 11.910143 11.537726 10.548576 10.241480 7.724966 5.449983 4.711099 3.701703 2.470389 1.760855 1.779425 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0799240 0.1929940 0.1697938</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="57">-9.94657 -9.94225 -9.93362 -9.93280 -9.92637 -9.91992 -9.91691 -9.91537 -9.91195 -9.91144 -9.91058 -9.89717 -0.97853 -0.96713 -0.94542 -0.80694 -0.78739 -0.72989 -0.71649 -0.69570 -0.66509 -0.64032 -0.60644 -0.58832 -0.56410 -0.54898 -0.51854 -0.50431 -0.48740 -0.46114 -0.44103 -0.43424 -0.42980 -0.42462 -0.41895 -0.40306 -0.39730 -0.39298 -0.39125 -0.38940 -0.36856 -0.36205 -0.36093 -0.34620 -0.33384 -0.32672 -0.32098 -0.31792 -0.31549 -0.30205 -0.26248 -0.25268 -0.24288 -0.23417 -0.21060 -0.20435 -0.15774</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="140">-0.09081 -0.05849 -0.04700 -0.00149 0.06145 0.07088 0.08761 0.09412 0.09981 0.10412 0.10633 0.11434 0.11972 0.13562 0.13881 0.14714 0.14849 0.15313 0.15431 0.16250 0.16529 0.16927 0.17634 0.18277 0.18822 0.19681 0.20075 0.20687 0.21354 0.21787 0.22773 0.23223 0.24253 0.24998 0.25820 0.25995 0.27080 0.27722 0.28340 0.29431 0.30192 0.30608 0.31636 0.33120 0.33508 0.33526 0.34139 0.35118 0.35508 0.36175 0.36620 0.37258 0.38182 0.38782 0.39044 0.40085 0.40290 0.41411 0.41675 0.42408 0.42557 0.44031 0.44942 0.45442 0.47031 0.48144 0.49579 0.51080 0.52099 0.53561 0.54774 0.57772 0.59496 0.59903 0.63996 0.65345 0.65958 0.66571 0.67880 0.71655 0.72345 0.73929 0.75880 0.77997 0.80148 0.82625 0.83494 0.86180 0.86852 0.88747 0.89108 0.89775 0.92071 0.92854 0.93196 0.96352 0.97701 0.99156 1.00534 1.02458 1.03343 1.04534 1.07111 1.07923 1.08751 1.10088 1.11448 1.12830 1.14000 1.14476 1.19382 1.19702 1.21914 1.22828 1.27134 1.28847 1.35197 1.42259 1.46056 1.48028 1.51215 1.68587 1.71354 22.30410 22.46851 22.50910 22.54002 22.55977 22.57157 22.60082 22.61020 22.64421 22.65123 22.68886 22.72471 22.80930 31.44825 31.55011 41.52842 41.54854</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="202">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="202">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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="202">-18.76262 -18.75651 -14.02958 -14.02289 -9.98552 -9.94657 -9.94225 -9.93362 -9.93280 -9.92637 -9.91992 -9.91691 -9.91537 -9.91195 -9.91144 -9.91058 -9.89717 -0.97853 -0.96713 -0.94542 -0.80694 -0.78739 -0.72989 -0.71649 -0.69570 -0.66509 -0.64032 -0.60644 -0.58832 -0.56410 -0.54898 -0.51854 -0.50431 -0.48740 -0.46114 -0.44103 -0.43424 -0.42980 -0.42462 -0.41895 -0.40306 -0.39730 -0.39298 -0.39125 -0.38940 -0.36856 -0.36205 -0.36093 -0.34620 -0.33384 -0.32672 -0.32098 -0.31792 -0.31549 -0.30205 -0.26248 -0.25268 -0.24288 -0.23417 -0.21060 -0.20435 -0.15774 -0.09081 -0.05849 -0.04700 -0.00149 0.06145 0.07088 0.08761 0.09412 0.09981 0.10412 0.10633 0.11434 0.11972 0.13562 0.13881 0.14714 0.14849 0.15313 0.15431 0.16250 0.16529 0.16927 0.17634 0.18277 0.18822 0.19681 0.20075 0.20687 0.21354 0.21787 0.22773 0.23223 0.24253 0.24998 0.25820 0.25995 0.27080 0.27722 0.28340 0.29431 0.30192 0.30608 0.31636 0.33120 0.33508 0.33526 0.34139 0.35118 0.35508 0.36175 0.36620 0.37258 0.38182 0.38782 0.39044 0.40085 0.40290 0.41411 0.41675 0.42408 0.42557 0.44031 0.44942 0.45442 0.47031 0.48144 0.49579 0.51080 0.52099 0.53561 0.54774 0.57772 0.59496 0.59903 0.63996 0.65345 0.65958 0.66571 0.67880 0.71655 0.72345 0.73929 0.75880 0.77997 0.80148 0.82625 0.83494 0.86180 0.86852 0.88747 0.89108 0.89775 0.92071 0.92854 0.93196 0.96352 0.97701 0.99156 1.00534 1.02458 1.03343 1.04534 1.07111 1.07923 1.08751 1.10088 1.11448 1.12830 1.14000 1.14476 1.19382 1.19702 1.21914 1.22828 1.27134 1.28847 1.35197 1.42259 1.46056 1.48028 1.51215 1.68587 1.71354 22.30410 22.46851 22.50910 22.54002 22.55977 22.57157 22.60082 22.61020 22.64421 22.65123 22.68886 22.72471 22.80930 31.44825 31.55011 41.52842 41.54854</array>
                     <matrix cols="202"
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                        <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>
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                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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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">16  C  1S</scalar>
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                        <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>
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                        <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
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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">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                     </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="202">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="202">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="202">1.13230 0.85946 0.94285 0.88035 1.19755 1.04853 1.20304 0.37465 0.23340 0.35168 1.13248 0.85917 0.97707 0.85006 1.33823 1.09051 0.96093 0.42603 0.19351 0.34160 1.15920 0.83101 0.82832 0.71568 0.90241 0.99728 1.16781 0.04680 0.15530 0.30698 1.15985 0.83018 0.90095 0.78056 0.86403 0.87615 1.15703 -0.04762 0.21676 0.22133 1.17428 0.81417 0.73898 0.57624 0.82944 0.95610 0.87732 0.05651 0.20913 0.12765 1.17428 0.81417 0.73824 0.59272 0.92328 0.79387 0.94453 0.12526 0.07698 0.18607 1.17433 0.81416 0.74634 0.58870 0.92758 0.73559 0.95923 0.13460 0.06279 0.17899 1.17433 0.81416 0.74617 0.58630 0.80244 0.96880 0.85063 0.05519 0.19876 0.11939 1.17437 0.81386 0.77307 0.48379 0.91222 0.77315 0.92079 0.07492 0.22587 0.18753 1.17428 0.81381 0.75758 0.40372 0.91957 0.92938 0.80366 -0.08674 -0.25519 0.22071 1.17452 0.81365 0.79608 0.33797 0.94229 0.88298 0.68543 0.12107 0.06140 0.15469 1.17440 0.81397 0.76457 0.35043 0.91919 0.92917 0.74339 -0.14831 -0.20026 0.18535 1.17435 0.81389 0.75524 0.54962 0.94753 0.93748 0.74978 0.15105 0.02284 0.22511 1.17435 0.81396 0.75548 0.53681 0.92380 0.97048 0.73863 0.04793 0.19439 0.20450 1.17434 0.81400 0.75150 0.53348 0.91869 0.94478 0.77458 0.04377 0.22127 0.24134 1.17435 0.81400 0.75127 0.55086 0.94062 0.92398 0.77117 0.20446 0.03242 0.24351 1.17415 0.81429 0.72566 0.71793 0.90666 0.91971 0.93135 0.18204 0.20669 0.22936 0.51530 0.25077 0.51629 0.27015 0.51661 0.26457 0.51926 0.26411 0.51875 0.25623 0.51860 0.28188 0.51827 0.28449 0.51904 0.26094 0.50801 0.25216 0.52040 0.24030 0.51464 0.20448 0.52034 0.23755 0.52004 0.23486 0.51332 0.25796 0.51075 0.24702 0.51318 0.25681</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.9409 3.4607 -1.4160</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.2129</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-88.7233 -105.7372 -99.9429</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-10.2089 -3.1228 -2.7471</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">9.4111 -7.6027 -1.8085 -10.2089 -3.1228 -2.7471</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-130.6510 27.5328 -4.8376 -16.4009 -47.4653 10.1734 11.9685 -5.8415 -0.1733 -9.9030</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6654.7577 -1220.5722 -267.0467 -294.0376 -19.5739 1.9392 -13.8241 14.5383 11.4242 -1312.6437 -1162.4134 -236.5469 -53.7828 -17.6642 15.4868</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="5.268813"
                                 y3="0.811536"
                                 z3="0.155549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.19075"
                                 y3="-1.311245"
                                 z3="-2.725339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.478765"
                                 y3="0.351002"
                                 z3="-0.330329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.128302"
                                 y3="0.234453"
                                 z3="-0.475805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.912792"
                                 y3="1.442764"
                                 z3="0.568165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.480855"
                                 y3="-0.118812"
                                 z3="-1.319749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.27229"
                                 y3="1.103965"
                                 z3="1.200465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.834001"
                                 y3="-0.358145"
                                 z3="-0.616978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.593871"
                                 y3="-0.462844"
                                 z3="-1.471547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.930667"
                                 y3="-0.195601"
                                 z3="-0.719673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.860941"
                                 y3="-0.671615"
                                 z3="-1.663385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.116137"
                                 y3="0.608553"
                                 z3="0.957122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.691533"
                                 y3="0.455086"
                                 z3="0.520886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.279765"
                                 y3="-0.438321"
                                 z3="-1.10627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.772008"
                                 y3="0.845968"
                                 z3="1.340861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="-4.34917"
                                 y3="-0.043946"
                                 z3="-0.284787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.27578"
                                 y3="1.044023"
                                 z3="1.834188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.133646"
                                 y3="1.571982"
                                 z3="1.337516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.000572"
                                 y3="2.390145"
                                 z3="-0.00533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.590537"
                                 y3="0.62779"
                                 z3="-2.135436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.144387"
                                 y3="-1.071644"
                                 z3="-1.765426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.668812"
                                 y3="1.965621"
                                 z3="1.760584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a23"
                                 x3="4.173452"
                                 y3="0.23022"
                                 z3="1.879949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.751727"
                                 y3="-1.241361"
                                 z3="0.052686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.624937"
                                 y3="-0.536116"
                                 z3="-1.363291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.180093"
                                 y3="-0.943122"
                                 z3="-2.272389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.662717"
                                 y3="0.648053"
                                 z3="0.83104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.452764"
                                 y3="-0.945829"
                                 z3="-2.061176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.56929"
                                 y3="1.343486"
                                 z3="2.297411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.380322"
                                 y3="-0.242542"
                                 z3="-0.602757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.931292"
                                 y3="1.373826"
                                 z3="2.829261">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.827254"
                                 y3="1.886488"
                                 z3="1.373851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a33"
                                 x3="-6.002361"
                                 y3="0.223181"
                                 z3="1.978331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 16 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.15129999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H16N2O2/c1-11-2-4-12(5-3-11)13(16)10-14-15-6-8-17-9-7-15/h2-5,10H,6-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,16,13,14,5,6,7,8,9,12,10,11,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.2,16.1/rA:33OO1NN2CCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s5;s1s6;s4;;s2s9s10;;s10;s10;s12s13;s12s14;s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 7.384556 0.000000 2.869240 4.686627 0.000000 4.227939 3.581562 1.363267 0.000000 2.473769 5.938922 1.479059 2.394638 0.000000 2.497768 5.022098 1.484541 2.524192 2.515042 0.000000 1.473235 7.147725 2.475281 3.667505 1.537147 2.910847 0.000000 1.467655 6.453775 2.476327 3.755437 2.887712 1.543429 2.399246 0.000000 5.111416 2.340224 2.348946 1.327909 3.628934 2.911371 4.808878 4.326656 0.000000 7.322080 2.411397 4.460207 3.098662 5.272747 5.445232 6.622120 6.767400 2.647645 0.000000 6.563699 1.282828 3.738505 2.487648 4.867389 4.390316 6.140389 5.798758 1.482182 1.503827 0.000000 9.421306 5.079767 6.724328 5.449529 7.088937 7.964137 8.406566 9.138778 5.406523 2.869596 4.370604 0.000000 6.979036 3.729435 4.257556 2.998923 4.709305 5.520045 6.037388 6.673730 3.167879 1.421114 2.594297 2.468310 0.000000 8.731123 2.783409 5.863939 4.503462 6.685056 6.771532 8.045695 8.128901 3.890897 1.424232 2.493093 2.460294 2.443009 0.000000 8.127789 4.867024 5.532494 4.345877 5.768031 6.863523 7.050419 7.945715 4.577310 2.457340 3.870494 1.417851 1.411586 2.809922 0.000000 9.665989 4.187835 6.839500 5.487868 7.461497 7.898484 8.823449 9.194548 5.100738 2.461968 3.802926 1.422111 2.821556 1.404989 2.433540 0.000000 10.679903 6.559272 8.080741 6.855927 8.295452 9.379667 9.569265 10.496759 6.902994 4.387329 5.887889 1.517779 3.862439 3.850677 2.559584 2.555844 0.000000 3.435781 5.989274 2.095616 2.467354 1.102573 3.425612 2.193540 3.851928 3.795031 4.886207 4.796529 6.335036 4.067719 6.270441 4.959088 6.875319 7.444798 0.000000 2.768178 6.218193 2.129792 2.893743 1.110915 2.872845 2.173814 3.359862 4.010181 5.613688 5.199501 7.399184 5.102667 6.975308 6.125308 7.747361 8.584513 1.795602 0.000000 2.845872 5.193125 2.138004 2.995278 2.903959 1.111211 3.437988 2.196357 3.257337 5.758998 4.661217 8.304042 5.914908 7.028288 7.253566 8.180164 9.723309 3.882709 2.826890 0.000000 3.427783 4.446600 2.127551 2.726465 3.438245 1.104413 3.847330 2.163980 2.638586 5.255209 4.026548 7.934137 5.562755 6.488861 6.951977 7.707260 9.398536 4.199834 3.886207 1.795559 0.000000 2.065926 8.074393 3.431504 4.531401 2.186058 3.904428 1.101551 3.328660 5.740145 7.373987 7.018315 8.925386 6.653763 8.785082 7.536286 9.462870 9.987476 2.600193 2.466110 4.258103 4.897101 0.000000 2.123982 7.235983 2.787810 3.850005 2.186391 3.292352 1.111260 2.648989 4.952400 6.648280 6.222028 8.349373 6.024589 8.056978 6.993510 8.797519 9.484321 2.501073 3.097612 4.076907 4.005319 1.808658 0.000000 2.119515 6.560132 2.801549 3.947979 3.294226 2.181470 2.654771 1.111436 4.496348 6.807682 5.896741 9.103801 6.679277 8.154319 7.913465 9.185533 10.437798 4.052164 4.032090 3.103218 2.432669 3.634353 2.416370 0.000000 2.061520 6.993539 3.428176 4.647702 3.873270 2.184749 3.330520 1.101924 5.032765 7.590609 6.494231 10.078844 7.619931 8.908948 8.929238 10.044313 11.469366 4.891579 4.158648 2.467725 2.569364 4.114785 3.634926 1.806892 0.000000 5.068662 2.441634 2.670748 2.148738 4.094318 2.623073 5.080645 4.053841 1.102574 3.556197 2.147189 6.394332 4.243065 4.637348 5.645841 5.944059 7.905126 4.501824 4.423163 2.880410 2.032727 6.074275 5.251556 4.272176 4.555080 0.000000 5.972107 4.094569 3.362428 2.255362 3.672184 4.731085 4.969771 5.772616 2.848685 2.173513 2.828952 3.455946 1.091739 3.432538 2.179036 3.913294 4.737452 2.988279 4.141749 5.185611 4.918641 5.570031 4.966218 5.787220 6.764018 3.944496 0.000000 9.168866 2.385656 6.313528 4.989252 7.289658 7.022019 8.632289 8.432174 4.117790 2.163158 2.636471 3.459232 3.425133 1.095143 3.904845 2.184604 4.738856 7.007030 7.549886 7.217333 6.604976 9.436228 8.664568 8.477584 9.113703 4.637670 4.323162 0.000000 8.142875 5.846024 5.776929 4.753196 5.749207 7.199057 6.933100 8.136211 5.241513 3.446654 4.760987 2.174680 2.171579 3.907001 1.097091 3.429386 2.762126 4.805333 6.117309 7.622718 7.415228 7.284598 6.846766 8.081925 9.169461 6.337943 2.503776 5.001876 0.000000 10.728009 4.816637 7.886175 6.527314 8.543246 8.890998 9.911489 10.214987 6.041051 3.451955 4.661956 2.180769 3.918727 2.168915 3.430132 1.097187 2.757695 7.969748 8.804961 9.142368 8.643487 10.556821 9.882405 10.202238 11.035412 6.805698 5.010462 2.517354 4.339166 0.000000 10.559690 7.214905 8.120229 6.995736 8.163759 9.497709 9.350493 10.499392 7.238628 4.905282 6.398082 2.180602 4.082734 4.636790 2.675159 3.470770 1.103455 7.223429 8.484237 9.890721 9.607709 9.677515 9.225259 10.407182 11.517784 8.291207 4.768687 5.610991 2.421330 3.820082 0.000000 11.214388 6.966063 8.616954 7.384457 8.788312 9.895333 10.131298 11.075384 7.405842 4.888899 6.358691 2.175937 4.458772 4.247992 3.227739 2.943193 1.107150 7.967194 8.949096 10.128880 9.954695 10.503487 10.149556 11.110525 12.021383 8.390749 5.338615 5.045753 3.429598 2.939302 1.784318 0.000000 11.432763 6.901491 8.790663 7.541172 9.108014 10.046178 10.341630 11.157971 7.475464 4.902377 6.363722 2.179271 4.556442 4.167118 3.351032 2.815333 1.105658 8.271912 9.470135 10.445597 9.967712 10.814687 10.176291 11.022858 12.121759 8.427131 5.478010 4.917788 3.625310 2.695524 1.787528 1.778383 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0312440 0.1875048 0.1604660</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= 197 197 197 197 197 MxSgAt= 33 MxSgA2= 33.</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 9045 NPrTT= 46158 LenC2= 7795 LenP2D= 25263.</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= 202 RedAO= T EigKep= 7.21D-04 NBF= 202</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202</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= 196 196 196 196 196 MxSgAt= 33 MxSgA2= 33.</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">-763.569450525393</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.646958630691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.077508105298</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.685848403757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.038889773066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.169671546403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.516176857354</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.796841520087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.627169973683</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.827251164651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.030409644564</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.831892964204</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004641799553</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.832599826838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000706862634</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.832644107166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000044280329</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.832652233197</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008126031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.832626145283</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000026087914</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.832625917022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000228262</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.832626340396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000423374</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.832626370729</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030333</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.832626394264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023535</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.832626395234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000970</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.832626395288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.832626395300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</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">-763.832626395</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">7.615239348508e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.062706226921e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.396595518439e+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=214522820.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      143452 IEndB=      143452 NGot=   402653184 MDV=   192312977</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   192312977 LenY=   192271732</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=  20503 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">-7.63617992e-01 1.36152813e+00 -5.57093982e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="33">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="33">8 8 7 7 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">0.021811638 0.022853690 0.010126503</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010216116 -0.067934685 0.001243360</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.069242561 0.016754182 -0.022379371</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026878144 -0.025516637 0.023234507</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003678192 -0.005753191 0.007556477</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003523474 0.003477789 -0.010679960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000373781 -0.012450826 0.005948118</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008996195 0.006440792 -0.006485381</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030523501 0.006269484 -0.016926424</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030772356 -0.019037781 -0.005598950</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003063484 0.040928722 0.002057435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011454408 0.011401617 0.004048453</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001401568 0.026203155 -0.001990888</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025879978 -0.008141185 0.003607753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009390897 0.006441593 -0.002460065</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001545683 -0.013788864 0.000257392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004992356 0.004728712 0.005204481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003011928 -0.005087911 -0.000183678</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001392217 0.004673495 0.011581333</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000851837 0.009164889 0.009374537</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004843403 -0.001294972 -0.004224659</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003474687 0.001517524 0.004462567</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001077487 -0.007583963 -0.008257165</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002039783 -0.006960202 -0.008766627</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001375082 0.006194434 0.001551208</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006819451 0.001082372 0.000476679</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007734194 -0.001845390 -0.000331910</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004940927 -0.006581783 -0.000547466</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001385501 0.006572436 0.000616245</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006429269 -0.000473090 0.001595163</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000596641 0.006341274 -0.000011417</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005691595 0.003484403 -0.005295708</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005819936 -0.002080084 0.001197460</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.069242561</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014730124</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">-763.885236639137</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.885551976319</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000315337182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.885551800738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000175581</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.885489860149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000061940590</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.885486800326</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003059822</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.885490507225</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003706898</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.885490326316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000180909</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.885490541873</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000215557</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.885490546708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004836</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.885490547083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000374</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.885490547095</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.885490547112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</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">-763.885490547</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.601703712109e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.018031296292e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.375173549481e+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=214522820.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      143452 IEndB=      143452 NGot=   402653184 MDV=   192312977</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   192312977 LenY=   192271732</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=  20503 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="202">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="202">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="202">-18.782146 -18.733997 -14.073719 -14.053859 -9.976277 -9.966206 -9.962687 -9.956671 -9.951402 -9.931967 -9.917798 -9.908243 -9.900331 -9.899429 -9.899401 -9.898168 -9.893085 -0.964610 -0.944877 -0.925666 -0.794091 -0.774717 -0.731492 -0.703829 -0.673193 -0.667148 -0.628582 -0.619821 -0.591906 -0.543817 -0.542143 -0.523637 -0.504442 -0.486955 -0.454929 -0.449621 -0.446440 -0.423388 -0.418132 -0.413323 -0.406614 -0.396900 -0.378928 -0.373783 -0.366612 -0.364604 -0.358461 -0.352946 -0.346643 -0.341685 -0.333692 -0.322519 -0.307232 -0.296388 -0.289605 -0.282121 -0.236806 -0.229701 -0.222187 -0.213717 -0.199356 -0.191404 -0.098167 -0.039414 -0.032221 0.024833 0.033406 0.070936 0.080915 0.083842 0.088092 0.097659 0.102531 0.107522 0.112743 0.120909 0.123079 0.132153 0.141378 0.147143 0.153215 0.156937 0.161538 0.166550 0.173673 0.175907 0.178748 0.189042 0.191995 0.194342 0.199553 0.206977 0.214436 0.230708 0.237258 0.248610 0.249982 0.260098 0.271726 0.274398 0.278842 0.286674 0.291779 0.298848 0.310636 0.320531 0.329209 0.332496 0.337037 0.342129 0.348814 0.352798 0.355375 0.365360 0.379691 0.385978 0.391378 0.396891 0.404295 0.409350 0.415823 0.428230 0.429565 0.436870 0.441389 0.450092 0.455897 0.468868 0.482862 0.505189 0.512713 0.520738 0.540642 0.561929 0.582538 0.590966 0.630873 0.635180 0.658658 0.672040 0.682348 0.705835 0.719514 0.760803 0.764232 0.782495 0.798340 0.813558 0.843250 0.864101 0.873257 0.886192 0.897709 0.909851 0.927237 0.933270 0.953154 0.958790 0.967676 0.988442 1.018871 1.031410 1.035101 1.045239 1.064095 1.066452 1.080652 1.083038 1.100419 1.112851 1.136887 1.148206 1.165068 1.202084 1.217887 1.238742 1.273815 1.319634 1.350308 1.407320 1.457760 1.490685 1.537927 1.666881 1.704741 22.293652 22.437867 22.490337 22.515691 22.568021 22.578383 22.581824 22.619435 22.636096 22.660136 22.690209 22.725428 22.793426 31.399737 31.539296 41.497643 41.568864</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="202">29.118261 29.117543 22.047982 22.046424 15.955941 15.958502 15.958447 15.957170 15.957150 15.953059 15.956561 15.954112 15.954656 15.953649 15.954953 15.954259 15.956015 2.157242 2.293765 2.574786 1.949376 1.507063 1.505742 1.584079 1.671033 1.678566 1.545053 1.602397 1.709925 1.646749 1.448234 1.436004 1.463585 1.215775 1.514619 1.166041 1.179434 1.331056 1.336614 1.354866 1.454098 1.357761 1.262186 0.928683 1.243362 1.355624 1.266961 1.441801 1.813023 1.236474 1.493506 1.372400 1.559500 1.342533 1.430115 2.075629 1.917050 2.202226 1.159960 1.379502 1.778968 2.387136 1.976481 1.593818 1.368522 2.060446 1.811346 1.263236 1.258341 1.687052 1.480576 1.280044 1.116895 1.433333 1.575613 1.480438 1.528807 1.471796 1.325574 1.289519 1.205181 1.411729 1.312259 1.427713 1.503034 1.399194 1.045626 1.529271 1.309758 1.421277 1.130459 1.110072 1.561914 1.696586 1.590939 1.443011 1.787957 1.298429 1.349292 1.404724 1.319361 1.401915 1.823359 2.101544 1.547335 1.831309 1.671442 1.641066 1.610799 1.524214 1.445105 2.279050 1.998381 1.848348 1.754722 1.649897 2.205347 1.915858 2.886564 1.975648 1.703278 1.712256 2.214444 1.896213 1.646296 1.782315 2.294370 2.116143 1.641365 1.693415 2.809564 1.874816 2.573481 2.170974 2.357904 2.351588 2.294492 3.396081 2.428282 2.111651 2.241449 2.573059 2.245321 2.537130 2.241064 2.643354 2.496529 2.710325 2.389991 2.750688 2.926662 2.840069 3.043254 2.843738 2.839092 2.853723 2.919216 2.884551 2.918506 2.915772 2.697092 2.886376 2.961600 2.742064 2.654685 2.644027 2.622237 2.796135 2.732330 2.754776 2.747535 2.876774 2.743547 2.680072 2.738421 2.812236 2.615962 2.784743 3.545795 2.882054 2.854299 3.000077 3.986150 5.184475 5.128691 57.415071 57.407713 57.414740 57.412331 57.375860 57.408965 57.407002 57.388423 57.397745 57.389924 57.383245 57.398161 57.382031 80.096064 80.045634 105.847789 105.843719</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.601703712109D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT7323.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue May  2 23:13:28 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="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">O O N N 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="33">-0.223817 -0.169595 -0.110780 0.040769 -0.359817 -0.369390 -0.322324 -0.316176 -0.339567 0.319215 0.029906 0.468095 -0.326880 -0.360323 -0.417763 -0.406636 -0.807843 0.233925 0.213564 0.218824 0.216633 0.225019 0.199525 0.197241 0.220028 0.239830 0.239301 0.280876 0.242104 0.245100 0.228719 0.242225 0.230012</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="57">-9.96621 -9.96269 -9.95667 -9.95140 -9.93197 -9.91780 -9.90824 -9.90033 -9.89943 -9.89940 -9.89817 -9.89308 -0.96461 -0.94488 -0.92567 -0.79409 -0.77472 -0.73149 -0.70383 -0.67319 -0.66715 -0.62858 -0.61982 -0.59191 -0.54382 -0.54214 -0.52364 -0.50444 -0.48696 -0.45493 -0.44962 -0.44644 -0.42339 -0.41813 -0.41332 -0.40661 -0.39690 -0.37893 -0.37378 -0.36661 -0.36460 -0.35846 -0.35295 -0.34664 -0.34169 -0.33369 -0.32252 -0.30723 -0.29639 -0.28960 -0.28212 -0.23681 -0.22970 -0.22219 -0.21372 -0.19936 -0.19140</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="140">-0.09817 -0.03941 -0.03222 0.02483 0.03341 0.07094 0.08092 0.08384 0.08809 0.09766 0.10253 0.10752 0.11274 0.12091 0.12308 0.13215 0.14138 0.14714 0.15322 0.15694 0.16154 0.16655 0.17367 0.17591 0.17875 0.18904 0.19199 0.19434 0.19955 0.20698 0.21444 0.23071 0.23726 0.24861 0.24998 0.26010 0.27173 0.27440 0.27884 0.28667 0.29178 0.29885 0.31064 0.32053 0.32921 0.33250 0.33704 0.34213 0.34881 0.35280 0.35537 0.36536 0.37969 0.38598 0.39138 0.39689 0.40429 0.40935 0.41582 0.42823 0.42957 0.43687 0.44139 0.45009 0.45590 0.46887 0.48286 0.50519 0.51271 0.52074 0.54064 0.56193 0.58254 0.59097 0.63087 0.63518 0.65866 0.67204 0.68235 0.70584 0.71951 0.76080 0.76423 0.78250 0.79834 0.81356 0.84325 0.86410 0.87326 0.88619 0.89771 0.90985 0.92724 0.93327 0.95315 0.95879 0.96768 0.98844 1.01887 1.03141 1.03510 1.04524 1.06409 1.06645 1.08065 1.08304 1.10042 1.11285 1.13689 1.14821 1.16507 1.20208 1.21789 1.23874 1.27381 1.31963 1.35031 1.40732 1.45776 1.49069 1.53793 1.66688 1.70474 22.29365 22.43787 22.49034 22.51569 22.56802 22.57838 22.58182 22.61943 22.63610 22.66014 22.69021 22.72543 22.79343 31.39974 31.53930 41.49764 41.56886</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="202">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                           <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">9   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">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>
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                           <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>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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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">13  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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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">14  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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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">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <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>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <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  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                        </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="202">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="202">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="202">1.13243 0.85934 0.95116 0.90263 1.15884 1.13351 1.10698 0.39295 0.32185 0.28579 1.13255 0.85916 0.97438 0.87222 1.32783 0.98986 1.04139 0.44785 0.33488 0.27409 1.15927 0.83107 0.82862 0.71057 0.88585 1.08877 1.05871 0.05873 0.26793 0.22450 1.15988 0.83014 0.89822 0.76727 0.89677 0.93455 1.04356 -0.01389 0.24121 0.22320 1.17431 0.81422 0.73935 0.59640 0.91856 0.84408 0.88089 0.10385 0.11630 0.14835 1.17428 0.81426 0.73522 0.61816 0.84044 0.94542 0.86443 0.04026 0.19132 0.12040 1.17440 0.81417 0.74556 0.60824 0.80968 0.96102 0.81949 0.07086 0.19587 0.10076 1.17440 0.81416 0.74389 0.61835 0.89827 0.80096 0.89078 0.12062 0.10561 0.14341 1.17434 0.81403 0.75739 0.54755 0.91082 0.83867 0.86206 0.08073 0.22577 0.15430 1.17437 0.81390 0.75340 0.45918 0.90373 0.81540 0.88295 -0.10786 0.14445 -0.11106 1.17460 0.81375 0.78657 0.40204 0.91996 0.73443 0.82171 0.04036 0.14590 0.08366 1.17446 0.81403 0.76185 0.39099 0.91074 0.77320 0.87487 -0.14771 0.11934 -0.12026 1.17440 0.81394 0.75556 0.56559 0.96538 0.76579 0.87460 0.15077 0.19170 0.05705 1.17441 0.81399 0.75516 0.55870 0.91406 0.77608 0.91298 0.04792 0.21133 0.18555 1.17439 0.81403 0.74985 0.55134 0.91132 0.80222 0.89943 0.04951 0.25083 0.22521 1.17438 0.81404 0.74885 0.56597 0.93693 0.79899 0.88095 0.19183 0.19977 0.05561 1.17419 0.81432 0.72358 0.73096 0.90114 0.92165 0.90915 0.19172 0.22568 0.21536 0.50878 0.25351 0.51050 0.25965 0.50820 0.24974 0.51110 0.26132 0.51455 0.25927 0.51189 0.28594 0.51191 0.28747 0.51426 0.25640 0.50987 0.26703 0.51133 0.20720 0.50970 0.21416 0.51676 0.25690 0.51591 0.25436 0.51120 0.26422 0.50659 0.25818 0.50799 0.26176</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="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">O O N N 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="33">-0.245471 -0.254187 -0.114013 0.019104 -0.336313 -0.344196 -0.300046 -0.310452 -0.365649 0.271534 0.077030 0.448498 -0.314799 -0.350182 -0.428125 -0.367325 -0.807745 0.237714 0.229851 0.242057 0.227579 0.226176 0.202167 0.200622 0.229340 0.223102 0.281477 0.276137 0.226331 0.229732 0.224578 0.235228 0.230249</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">8.61526065e-01 5.85561912e-01 1.20305678e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.1898 1.4883 3.0579</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.0449</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-89.8421 -101.8999 -103.0143</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-7.2112 -8.9093 0.6656</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.4100 -3.6478 -4.7622 -7.2112 -8.9093 0.6656</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-130.6120 -56.1222 98.6739 16.2817 -46.4191 18.0015 28.8476 1.5674 33.7609 8.9243</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7194.9573 -495.9038 -1168.5296 -299.2050 88.3774 -51.0202 -245.6866 152.8101 -272.4249 -1257.0176 -1250.6784 -277.0490 -2.9453 70.4860 -39.4895</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">-763.8854905</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.378E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.78E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">6.2525983,-2.7120169,-3.5405814,-5.3613645,-6.6238526,0.494865</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H16N2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.8615261 0.5855619 1.2030568</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="5.268813"
                        y3="0.81153562"
                        z3="0.15554938">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000001396 -0.000002574 -0.000006932</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000003175 -0.000020765 -0.000005910</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000007038 -0.000003278 0.000002711</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000001703 0.000000372 0.000001524</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000004864 0.000004470 -0.000005625</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000009693 -0.000007453 -0.000006453</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000001306 0.000004601 -0.000002928</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000004115 -0.000003004 0.000001085</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000014735 -0.000010434 0.000008788</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000002031 0.000000131 0.000000765</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000008783 0.000002601 0.000020714</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000011931 0.000009190 0.000013253</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000005368 -0.000002689 -0.000008215</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000012596 -0.000000431 0.000006652</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000007646 0.000007781 -0.000003227</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000001193 -0.000000393 -0.000003288</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000009437 -0.000004309 0.000010546</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000000414 0.000004568 -0.000006476</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000000191 -0.000002099 -0.000009199</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000002005 -0.000010525 -0.000002574</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000000666 -0.000007320 0.000005897</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000001655 0.000005295 -0.000008874</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000000751 0.000006732 -0.000001568</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000000230 -0.000000771 0.000003634</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000000714 -0.000007701 0.000000409</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000002269 -0.000006320 0.000001202</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000004656 0.000003339 -0.000001735</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000000014 -0.000006565 0.000007147</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000000464 0.000007091 -0.000001279</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000000825 -0.000002529 0.000005941</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000002240 0.000017383 -0.000006677</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000005953 0.000012292 -0.000006385</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000000304 0.000013314 -0.000002925</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.19074965"
                        y3="-1.31124546"
                        z3="-2.72533895"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.47876476"
                        y3="0.35100159"
                        z3="-0.33032927"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.12830196"
                        y3="0.23445335"
                        z3="-0.4758052"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.91279211"
                        y3="1.44276393"
                        z3="0.56816496"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.48085495"
                        y3="-0.11881191"
                        z3="-1.31974922"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.27228998"
                        y3="1.1039653"
                        z3="1.20046469"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.83400093"
                        y3="-0.35814476"
                        z3="-0.61697773"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.59387055"
                        y3="-0.46284419"
                        z3="-1.47154693"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.93066682"
                        y3="-0.19560129"
                        z3="-0.71967274"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.8609412"
                        y3="-0.67161517"
                        z3="-1.6633846"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.11613658"
                        y3="0.60855327"
                        z3="0.95712203"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.69153315"
                        y3="0.4550857"
                        z3="0.52088598"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.27976509"
                        y3="-0.43832094"
                        z3="-1.10626967"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.7720083"
                        y3="0.84596788"
                        z3="1.34086064"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.34917046"
                        y3="-0.04394558"
                        z3="-0.28478734"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.27577986"
                        y3="1.04402333"
                        z3="1.83418823"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.13364635"
                        y3="1.57198215"
                        z3="1.33751607"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.00057202"
                        y3="2.39014543"
                        z3="-0.00532955"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.59053733"
                        y3="0.62778993"
                        z3="-2.13543595"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.14438686"
                        y3="-1.07164387"
                        z3="-1.76542565"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.66881222"
                        y3="1.96562069"
                        z3="1.76058432"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.17345198"
                        y3="0.23021994"
                        z3="1.87994912"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.75172681"
                        y3="-1.24136104"
                        z3="0.05268614"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.62493734"
                        y3="-0.53611583"
                        z3="-1.3632907"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.1800931"
                        y3="-0.94312157"
                        z3="-2.27238854"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.66271684"
                        y3="0.64805272"
                        z3="0.83103952"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.4527644"
                        y3="-0.9458287"
                        z3="-2.06117574"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.56929032"
                        y3="1.34348644"
                        z3="2.29741095"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.38032173"
                        y3="-0.24254243"
                        z3="-0.60275736"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.93129217"
                        y3="1.3738264"
                        z3="2.8292613"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.82725433"
                        y3="1.88648774"
                        z3="1.37385089"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.00236134"
                        y3="0.22318134"
                        z3="1.9783309"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.15129999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H16N2O2/c1-11-2-4-12(5-3-11)13(16)10-14-15-6-8-17-9-7-15/h2-5,10H,6-9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,16,13,14,5,6,7,8,9,12,10,11,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.2,16.1/rA:33OO1NN2CCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s5;s1s6;s4;;s2s9s10;;s10;s10;s12s13;s12s14;s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000033073</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-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">93</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H16N2O2)]</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="5.26881"
                        y3="0.81154"
                        z3="0.15555"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.19075"
                        y3="-1.31124"
                        z3="-2.72534"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.47877"
                        y3="0.3510"
                        z3="-0.33033"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.1283"
                        y3="0.23445"
                        z3="-0.47581"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.91279"
                        y3="1.44276"
                        z3="0.56817"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.48086"
                        y3="-0.11881"
                        z3="-1.31975"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.27229"
                        y3="1.10397"
                        z3="1.20047"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.8340"
                        y3="-0.35815"
                        z3="-0.61698"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.59387"
                        y3="-0.46284"
                        z3="-1.47155"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.93067"
                        y3="-0.1956"
                        z3="-0.71967"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.86094"
                        y3="-0.67162"
                        z3="-1.66339"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.11614"
                        y3="0.60855"
                        z3="0.95712"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.69153"
                        y3="0.45509"
                        z3="0.52089"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.27977"
                        y3="-0.43832"
                        z3="-1.10627"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.77201"
                        y3="0.84597"
                        z3="1.34086"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.34917"
                        y3="-0.04395"
                        z3="-0.28479"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.27578"
                        y3="1.04402"
                        z3="1.83419"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.13365"
                        y3="1.57198"
                        z3="1.33752"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.00057"
                        y3="2.39014"
                        z3="-0.00533"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.59054"
                        y3="0.62779"
                        z3="-2.13544"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.14439"
                        y3="-1.07164"
                        z3="-1.76543"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.66881"
                        y3="1.96562"
                        z3="1.76058"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.17345"
                        y3="0.23022"
                        z3="1.87995"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.75173"
                        y3="-1.24136"
                        z3="0.05269"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.62494"
                        y3="-0.53612"
                        z3="-1.36329"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.18009"
                        y3="-0.94312"
                        z3="-2.27239"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.66272"
                        y3="0.64805"
                        z3="0.83104"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.45276"
                        y3="-0.94583"
                        z3="-2.06118"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.56929"
                        y3="1.34349"
                        z3="2.29741"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.38032"
                        y3="-0.24254"
                        z3="-0.60276"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.93129"
                        y3="1.37383"
                        z3="2.82926"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.82725"
                        y3="1.88649"
                        z3="1.37385"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.00236"
                        y3="0.22318"
                        z3="1.97833"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
               </bondArray>
               <formula concise="C 13 H 16 N 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.15129999999988</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/C13H16N2O2/c1-11-2-4-12(5-3-11)13(16)10-14-15-6-8-17-9-7-15/h2-5,10H,6-9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,16,13,14,5,6,7,8,9,12,10,11,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.2,16.1/rA:33OO1NN2CCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s5;s1s6;s4;;s2s9s10;;s10;s10;s12s13;s12s14;s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s13;s14;s15;s16;s17;s17;s17;/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-337.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=000033073-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000033073</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">16 16 14 14 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="33">15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="33">0 0 2 2 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="33">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">0.000225 0.000050 0.119972 0.030017</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">-8.994450e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1118.8018684911</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">202</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">472</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">202</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">62</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">62</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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="5.268813"
                                 y3="0.811536"
                                 z3="0.155549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.19075"
                                 y3="-1.311245"
                                 z3="-2.725339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.478765"
                                 y3="0.351002"
                                 z3="-0.330329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.128302"
                                 y3="0.234453"
                                 z3="-0.475805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.912792"
                                 y3="1.442764"
                                 z3="0.568165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.480855"
                                 y3="-0.118812"
                                 z3="-1.319749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.27229"
                                 y3="1.103965"
                                 z3="1.200465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.834001"
                                 y3="-0.358145"
                                 z3="-0.616978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.593871"
                                 y3="-0.462844"
                                 z3="-1.471547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.930667"
                                 y3="-0.195601"
                                 z3="-0.719673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.860941"
                                 y3="-0.671615"
                                 z3="-1.663385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.116137"
                                 y3="0.608553"
                                 z3="0.957122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.691533"
                                 y3="0.455086"
                                 z3="0.520886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.279765"
                                 y3="-0.438321"
                                 z3="-1.10627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.772008"
                                 y3="0.845968"
                                 z3="1.340861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.34917"
                                 y3="-0.043946"
                                 z3="-0.284787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.27578"
                                 y3="1.044023"
                                 z3="1.834188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.133646"
                                 y3="1.571982"
                                 z3="1.337516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.000572"
                                 y3="2.390145"
                                 z3="-0.00533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.590537"
                                 y3="0.62779"
                                 z3="-2.135436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.144387"
                                 y3="-1.071644"
                                 z3="-1.765426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.668812"
                                 y3="1.965621"
                                 z3="1.760584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.173452"
                                 y3="0.23022"
                                 z3="1.879949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.751727"
                                 y3="-1.241361"
                                 z3="0.052686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.624937"
                                 y3="-0.536116"
                                 z3="-1.363291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.180093"
                                 y3="-0.943122"
                                 z3="-2.272389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.662717"
                                 y3="0.648053"
                                 z3="0.83104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.452764"
                                 y3="-0.945829"
                                 z3="-2.061176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.56929"
                                 y3="1.343486"
                                 z3="2.297411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.380322"
                                 y3="-0.242542"
                                 z3="-0.602757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.931292"
                                 y3="1.373826"
                                 z3="2.829261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.827254"
                                 y3="1.886488"
                                 z3="1.373851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.002361"
                                 y3="0.223181"
                                 z3="1.978331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 16 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.15129999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H16N2O2/c1-11-2-4-12(5-3-11)13(16)10-14-15-6-8-17-9-7-15/h2-5,10H,6-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,16,13,14,5,6,7,8,9,12,10,11,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.2,16.1/rA:33OO1NN2CCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s5;s1s6;s4;;s2s9s10;;s10;s10;s12s13;s12s14;s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 7.384556 0.000000 2.869240 4.686628 0.000000 4.227939 3.581562 1.363267 0.000000 2.473770 5.938922 1.479059 2.394638 0.000000 2.497768 5.022098 1.484541 2.524192 2.515042 0.000000 1.473235 7.147726 2.475281 3.667505 1.537148 2.910847 0.000000 1.467656 6.453775 2.476327 3.755437 2.887712 1.543428 2.399247 0.000000 5.111416 2.340225 2.348946 1.327909 3.628934 2.911370 4.808878 4.326656 0.000000 7.322080 2.411397 4.460208 3.098663 5.272747 5.445233 6.622120 6.767400 2.647645 0.000000 6.563699 1.282828 3.738505 2.487648 4.867389 4.390315 6.140389 5.798758 1.482183 1.503827 0.000000 9.421306 5.079767 6.724329 5.449529 7.088938 7.964138 8.406566 9.138778 5.406524 2.869597 4.370605 0.000000 6.979036 3.729435 4.257556 2.998923 4.709305 5.520045 6.037388 6.673730 3.167879 1.421114 2.594297 2.468311 0.000000 8.731123 2.783409 5.863939 4.503462 6.685056 6.771532 8.045695 8.128901 3.890898 1.424232 2.493093 2.460295 2.443009 0.000000 8.127789 4.867024 5.532494 4.345877 5.768030 6.863523 7.050419 7.945715 4.577310 2.457340 3.870495 1.417852 1.411586 2.809923 0.000000 9.665989 4.187834 6.839500 5.487868 7.461496 7.898484 8.823449 9.194547 5.100738 2.461967 3.802926 1.422110 2.821556 1.404989 2.433540 0.000000 10.679903 6.559272 8.080741 6.855927 8.295452 9.379667 9.569265 10.496760 6.902995 4.387329 5.887889 1.517778 3.862439 3.850677 2.559584 2.555844 0.000000 3.435782 5.989274 2.095616 2.467354 1.102573 3.425611 2.193541 3.851929 3.795031 4.886207 4.796528 6.335036 4.067719 6.270441 4.959087 6.875318 7.444798 0.000000 2.768177 6.218192 2.129791 2.893743 1.110915 2.872844 2.173814 3.359862 4.010181 5.613687 5.199500 7.399184 5.102667 6.975308 6.125308 7.747361 8.584514 1.795602 0.000000 2.845872 5.193125 2.138004 2.995278 2.903959 1.111211 3.437989 2.196357 3.257336 5.758997 4.661217 8.304042 5.914908 7.028287 7.253566 8.180164 9.723309 3.882709 2.826890 0.000000 3.427783 4.446600 2.127552 2.726465 3.438245 1.104413 3.847330 2.163980 2.638586 5.255209 4.026548 7.934138 5.562756 6.488861 6.951977 7.707260 9.398536 4.199834 3.886207 1.795559 0.000000 2.065926 8.074393 3.431504 4.531400 2.186058 3.904428 1.101551 3.328660 5.740144 7.373987 7.018315 8.925386 6.653763 8.785082 7.536285 9.462870 9.987476 2.600193 2.466110 4.258103 4.897101 0.000000 2.123982 7.235983 2.787809 3.850004 2.186391 3.292352 1.111260 2.648989 4.952400 6.648280 6.222028 8.349373 6.024588 8.056978 6.993510 8.797519 9.484322 2.501073 3.097612 4.076907 4.005319 1.808659 0.000000 2.119515 6.560133 2.801549 3.947979 3.294226 2.181470 2.654771 1.111436 4.496348 6.807683 5.896741 9.103801 6.679277 8.154319 7.913465 9.185533 10.437798 4.052164 4.032089 3.103219 2.432669 3.634353 2.416370 0.000000 2.061520 6.993539 3.428175 4.647702 3.873270 2.184749 3.330520 1.101924 5.032764 7.590609 6.494231 10.078844 7.619930 8.908947 8.929237 10.044312 11.469365 4.891579 4.158648 2.467725 2.569364 4.114785 3.634926 1.806892 0.000000 5.068662 2.441634 2.670750 2.148739 4.094319 2.623074 5.080646 4.053841 1.102575 3.556198 2.147189 6.394333 4.243066 4.637347 5.645841 5.944058 7.905126 4.501825 4.423163 2.880410 2.032727 6.074275 5.251556 4.272176 4.555080 0.000000 5.972107 4.094569 3.362429 2.255362 3.672184 4.731085 4.969771 5.772616 2.848686 2.173513 2.828953 3.455947 1.091739 3.432538 2.179036 3.913294 4.737452 2.988279 4.141749 5.185611 4.918642 5.570030 4.966218 5.787221 6.764018 3.944497 0.000000 9.168866 2.385655 6.313528 4.989252 7.289658 7.022018 8.632289 8.432174 4.117790 2.163158 2.636471 3.459233 3.425134 1.095143 3.904846 2.184604 4.738856 7.007029 7.549885 7.217332 6.604975 9.436227 8.664567 8.477584 9.113702 4.637670 4.323163 0.000000 8.142874 5.846023 5.776928 4.753196 5.749206 7.199057 6.933100 8.136211 5.241513 3.446654 4.760987 2.174681 2.171578 3.907001 1.097090 3.429386 2.762126 4.805332 6.117309 7.622717 7.415228 7.284597 6.846766 8.081925 9.169460 6.337943 2.503775 5.001877 0.000000 10.728009 4.816637 7.886175 6.527314 8.543246 8.890998 9.911489 10.214987 6.041052 3.451955 4.661957 2.180768 3.918727 2.168916 3.430132 1.097187 2.757695 7.969747 8.804961 9.142368 8.643487 10.556820 9.882405 10.202238 11.035412 6.805698 5.010462 2.517355 4.339166 0.000000 10.559690 7.214904 8.120229 6.995735 8.163759 9.497709 9.350493 10.499392 7.238628 4.905281 6.398082 2.180602 4.082734 4.636790 2.675159 3.470769 1.103455 7.223428 8.484237 9.890721 9.607709 9.677515 9.225258 10.407182 11.517784 8.291207 4.768686 5.610991 2.421330 3.820081 0.000000 11.214387 6.966062 8.616954 7.384457 8.788312 9.895332 10.131298 11.075384 7.405842 4.888898 6.358692 2.175937 4.458772 4.247992 3.227739 2.943193 1.107150 7.967193 8.949096 10.128880 9.954695 10.503486 10.149556 11.110525 12.021382 8.390749 5.338615 5.045754 3.429598 2.939302 1.784317 0.000000 11.432763 6.901491 8.790663 7.541171 9.108013 10.046177 10.341630 11.157971 7.475464 4.902377 6.363722 2.179271 4.556442 4.167119 3.351032 2.815333 1.105658 8.271911 9.470134 10.445596 9.967712 10.814687 10.176291 11.022858 12.121758 8.427131 5.478010 4.917789 3.625310 2.695523 1.787528 1.778384 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H16N2O2</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="-5.146223"
                                 y3="-0.856709"
                                 z3="-0.083271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.15499"
                                 y3="2.993316"
                                 z3="-0.022542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.384735"
                                 y3="-0.078015"
                                 z3="-0.064409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.044284"
                                 y3="0.167614"
                                 z3="-0.101215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.780111"
                                 y3="-1.426116"
                                 z3="-0.526921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.438817"
                                 y3="0.966076"
                                 z3="-0.115873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.091164"
                                 y3="-1.858318"
                                 z3="0.149219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.740809"
                                 y3="0.422918"
                                 z3="0.510199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.561602"
                                 y3="1.402758"
                                 z3="-0.032098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.000241"
                                 y3="0.735043"
                                 z3="0.00175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.881646"
                                 y3="1.739957"
                                 z3="-0.018003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.272651"
                                 y3="-1.016363"
                                 z3="0.059336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.828415"
                                 y3="-0.673289"
                                 z3="0.083239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.326341"
                                 y3="1.25208"
                                 z3="-0.048914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.95142"
                                 y3="-1.528014"
                                 z3="0.11288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.438335"
                                 y3="0.393777"
                                 z3="-0.020994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.477478"
                                 y3="-1.939274"
                                 z3="0.075913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.956484"
                                 y3="-2.117639"
                                 z3="-0.283814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.920012"
                                 y3="-1.420259"
                                 z3="-1.628976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.612349"
                                 y3="1.281358"
                                 z3="-1.167193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.114718"
                                 y3="1.8499"
                                 z3="0.461658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.466431"
                                 y3="-2.796716"
                                 z3="-0.288956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.93483"
                                 y3="-1.992267"
                                 z3="1.241242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.601459"
                                 y3="0.301483"
                                 z3="1.606157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.573916"
                                 y3="1.118963"
                                 z3="0.32128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.188667"
                                 y3="2.309023"
                                 z3="0.001751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.817966"
                                 y3="-1.084767"
                                 z3="0.122895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.447668"
                                 y3="2.339014"
                                 z3="-0.105402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.800712"
                                 y3="-2.612617"
                                 z3="0.180186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.45072"
                                 y3="0.814945"
                                 z3="-0.059886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.190602"
                                 y3="-2.977918"
                                 z3="0.31368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.984386"
                                 y3="-1.948175"
                                 z3="-0.908337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.225666"
                                 y3="-1.611782"
                                 z3="0.821193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 16 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.15129999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H16N2O2/c1-11-2-4-12(5-3-11)13(16)10-14-15-6-8-17-9-7-15/h2-5,10H,6-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,16,13,14,5,6,7,8,9,12,10,11,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.2,16.1/rA:33OO1NN2CCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s5;s1s6;s4;;s2s9s10;;s10;s10;s12s13;s12s14;s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0312440 0.1875048 0.1604660</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= 9045 NPrTT= 46158 LenC2= 7795 LenP2D= 25263.</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= 202 RedAO= T EigKep= 7.21D-04 NBF= 202</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202</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= 196 196 196 196 196 MxSgAt= 33 MxSgA2= 33.</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">-763.586617853303</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.037345499107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.549272354196</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.605601718469</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.568256219362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.838763972315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.233162253846</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.859264310037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020500337722</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.883359158706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024094848669</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.885160349583</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001801190877</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.885468252306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000307902723</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.885512957304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000044704999</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.885519815601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006858297</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.885522181158</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002365557</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.885483529619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000038651539</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.885483262495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000267123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.885483636927</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000374432</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.885483809739</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000172812</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.885483874754</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000065015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.885483877394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002640</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.885483877463</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.885483877482</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.885483877498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</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">-763.885483877</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.601704516782e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.018031529733e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.375173725686e+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=214523156.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      143788 IEndB=      143788 NGot=   402653184 MDV=   192312641</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   192312641 LenY=   192271396</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=  20503 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=    33.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     34 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=111111111111111111111111111111111</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= 402652648 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=214389174.</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= 20503 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 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 0 Test12= 8.68D-15 1.00D-09 XBig12= 6.41D+02 1.82D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 99 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 1 Test12= 8.68D-15 1.00D-09 XBig12= 2.58D+02 3.21D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 2 Test12= 8.68D-15 1.00D-09 XBig12= 1.15D+00 1.16D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 3 Test12= 8.68D-15 1.00D-09 XBig12= 4.21D-04 1.97D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">67 vectors produced by pass 4 Test12= 8.68D-15 1.00D-09 XBig12= 6.20D-08 1.71D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 8.68D-15 1.00D-09 XBig12= 3.77D-12 1.47D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.68D-15 1.00D-09 XBig12= 1.07D-15 3.52D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.33D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 471 with 102 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 179.52 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">271.598 2.505 179.767 0.942 0.445 87.194</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">451.138 56.471 421.491 4.668 0.490 138.975</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">PT1750.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue May  2 23:20:58 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="62">-18.78216 -18.73399 -14.07370 -14.05384 -9.97628 -9.96621 -9.96269 -9.95667 -9.95141 -9.93196 -9.91780 -9.90825 -9.90033 -9.89943 -9.89940 -9.89816 -9.89308 -0.96461 -0.94487 -0.92566 -0.79408 -0.77471 -0.73149 -0.70383 -0.67319 -0.66715 -0.62858 -0.61982 -0.59190 -0.54382 -0.54214 -0.52364 -0.50444 -0.48695 -0.45493 -0.44962 -0.44644 -0.42338 -0.41814 -0.41332 -0.40661 -0.39690 -0.37893 -0.37378 -0.36661 -0.36460 -0.35846 -0.35295 -0.34664 -0.34169 -0.33369 -0.32251 -0.30723 -0.29638 -0.28960 -0.28212 -0.23680 -0.22970 -0.22218 -0.21372 -0.19935 -0.19140</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="140">-0.09816 -0.03941 -0.03223 0.02482 0.03341 0.07096 0.08092 0.08384 0.08810 0.09767 0.10253 0.10753 0.11275 0.12091 0.12308 0.13216 0.14138 0.14714 0.15321 0.15694 0.16154 0.16656 0.17367 0.17591 0.17875 0.18905 0.19200 0.19434 0.19956 0.20701 0.21444 0.23072 0.23726 0.24861 0.24995 0.26011 0.27173 0.27440 0.27881 0.28666 0.29179 0.29885 0.31063 0.32051 0.32919 0.33251 0.33704 0.34214 0.34881 0.35281 0.35537 0.36536 0.37969 0.38595 0.39138 0.39688 0.40429 0.40937 0.41582 0.42822 0.42957 0.43688 0.44139 0.45010 0.45590 0.46887 0.48287 0.50515 0.51272 0.52073 0.54063 0.56192 0.58257 0.59097 0.63086 0.63518 0.65866 0.67208 0.68236 0.70585 0.71953 0.76081 0.76424 0.78250 0.79834 0.81355 0.84326 0.86411 0.87324 0.88620 0.89771 0.90985 0.92726 0.93328 0.95316 0.95880 0.96767 0.98842 1.01886 1.03140 1.03508 1.04525 1.06409 1.06646 1.08065 1.08304 1.10041 1.11285 1.13688 1.14820 1.16510 1.20208 1.21788 1.23877 1.27381 1.31960 1.35028 1.40731 1.45776 1.49068 1.53793 1.66689 1.70473 22.29365 22.43786 22.49034 22.51569 22.56802 22.57839 22.58183 22.61943 22.63610 22.66014 22.69021 22.72543 22.79343 31.39976 31.53931 41.49763 41.56887</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="33">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="33">O O N N 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="33">-0.245458 -0.254177 -0.114044 0.019118 -0.336357 -0.343949 -0.300085 -0.310604 -0.365700 0.271320 0.077131 0.448428 -0.314693 -0.350138 -0.428117 -0.367303 -0.807730 0.237710 0.229882 0.241990 0.227521 0.226207 0.202177 0.200649 0.229369 0.223097 0.281460 0.276141 0.226357 0.229742 0.224582 0.235223 0.230250</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">O O N N C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.245458 -0.254177 -0.114044 0.019118 0.131235 0.125562 0.128298 0.119414 -0.142603 0.271320 0.077131 0.448428 -0.033233 -0.073998 -0.201760 -0.137561 -0.117675</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-7.94335514e-01 -1.37129060e+00 1.47677897e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.71598106e+02 2.50454558e+00 1.79766528e+02 9.41512586e-01 4.45426256e-01 8.71938619e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-7.5095 -3.5308 -0.0003 0.0000 0.0004 9.7373 17.8614 23.3824 29.8940</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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                        <array dataType="xsd:double" id="a1.59" size="3">0.000010805 0.000028595 -0.000062560</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.60" size="3">0.000010981 -0.000011549 0.000007663</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.61" size="3">-0.000000564 -0.000000621 -0.000021721</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.62" size="3">-0.000006616 0.000020026 0.000028804</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.63" size="3">0.000006764 0.000035015 0.000024987</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.64" size="3">-0.000016282 0.000014607 0.000008504</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.65" size="3">0.000016077 0.000005678 -0.000011416</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.19075"
                        y3="-1.311245"
                        z3="-2.725339"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.478765"
                        y3="0.351002"
                        z3="-0.330329"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.128302"
                        y3="0.234453"
                        z3="-0.475805"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.912792"
                        y3="1.442764"
                        z3="0.568165"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.480855"
                        y3="-0.118812"
                        z3="-1.319749"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.27229"
                        y3="1.103965"
                        z3="1.200465"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.834001"
                        y3="-0.358145"
                        z3="-0.616978"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.593871"
                        y3="-0.462844"
                        z3="-1.471547"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.930667"
                        y3="-0.195601"
                        z3="-0.719673"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.860941"
                        y3="-0.671615"
                        z3="-1.663385"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.116137"
                        y3="0.608553"
                        z3="0.957122"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.691533"
                        y3="0.455086"
                        z3="0.520886"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.279765"
                        y3="-0.438321"
                        z3="-1.10627"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.772008"
                        y3="0.845968"
                        z3="1.340861"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.34917"
                        y3="-0.043946"
                        z3="-0.284787"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.27578"
                        y3="1.044023"
                        z3="1.834188"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.133646"
                        y3="1.571982"
                        z3="1.337516"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.000572"
                        y3="2.390145"
                        z3="-0.00533"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.590537"
                        y3="0.62779"
                        z3="-2.135436"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.144387"
                        y3="-1.071644"
                        z3="-1.765426"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.668812"
                        y3="1.965621"
                        z3="1.760584"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.173452"
                        y3="0.23022"
                        z3="1.879949"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.751727"
                        y3="-1.241361"
                        z3="0.052686"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.624937"
                        y3="-0.536116"
                        z3="-1.363291"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.180093"
                        y3="-0.943122"
                        z3="-2.272389"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.662717"
                        y3="0.648053"
                        z3="0.83104"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.452764"
                        y3="-0.945829"
                        z3="-2.061176"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.56929"
                        y3="1.343486"
                        z3="2.297411"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.380322"
                        y3="-0.242542"
                        z3="-0.602757"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.931292"
                        y3="1.373826"
                        z3="2.829261"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.827254"
                        y3="1.886488"
                        z3="1.373851"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.002361"
                        y3="0.223181"
                        z3="1.978331"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.15129999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H16N2O2/c1-11-2-4-12(5-3-11)13(16)10-14-15-6-8-17-9-7-15/h2-5,10H,6-9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,16,13,14,5,6,7,8,9,12,10,11,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.2,16.1/rA:33OO1NN2CCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s5;s1s6;s4;;s2s9s10;;s10;s10;s12s13;s12s14;s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
