<?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-KIMIK2110</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000115546</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Aug-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.4979"
                        y3="-0.9265"
                        z3="-2.2735"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.2076"
                        y3="1.5785"
                        z3="1.8071"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.1806"
                        y3="-0.1287"
                        z3="0.3170"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.3042"
                        y3="-0.5461"
                        z3="-0.9352"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.1653"
                        y3="0.6895"
                        z3="1.0467"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.0595"
                        y3="0.0832"
                        z3="-0.1043"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.7116"
                        y3="-1.0644"
                        z3="0.6572"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.0838"
                        y3="0.9272"
                        z3="-0.7723"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.1875"
                        y3="-0.9372"
                        z3="0.2200"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.3573"
                        y3="0.5767"
                        z3="0.0150"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.1654"
                        y3="-2.4820"
                        z3="0.4882"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.8176"
                        y3="2.4248"
                        z3="-0.9092"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.9505"
                        y3="-0.4871"
                        z3="-1.2148"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.7963"
                        y3="0.8758"
                        z3="0.9836"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.1631"
                        y3="-1.5195"
                        z3="1.2376"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.6400"
                        y3="0.9469"
                        z3="-0.7217"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.9644"
                        y3="-0.0112"
                        z3="0.1586"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.6726"
                        y3="-0.8607"
                        z3="1.7375"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.2398"
                        y3="0.5699"
                        z3="-1.7999"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.3315"
                        y3="-1.4578"
                        z3="-0.7369"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.3524"
                        y3="1.0908"
                        z3="0.9851"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.8908"
                        y3="-2.5303"
                        z3="0.7714"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.2696"
                        y3="-2.8417"
                        z3="-0.5400"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.7045"
                        y3="-3.1833"
                        z3="1.1333"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.5525"
                        y3="2.8839"
                        z3="-1.5790"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.1731"
                        y3="2.6066"
                        z3="-1.3384"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.8865"
                        y3="2.9506"
                        z3="0.0471"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.0789"
                        y3="-1.0143"
                        z3="2.2056"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.9760"
                        y3="-2.5860"
                        z3="1.3962"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.1969"
                        y3="-1.4178"
                        z3="0.8936"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.6954"
                        y3="2.0264"
                        z3="-0.8934"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.5228"
                        y3="0.6641"
                        z3="-0.1401"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.7021"
                        y3="0.4463"
                        z3="-1.6937"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.8873"
                        y3="-1.0012"
                        z3="-1.6322"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.6453"
                        y3="1.1456"
                        z3="1.8177"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a34" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a35" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
               </bondArray>
               <formula concise="C 12 H 18 N 2 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">220.13999999999993</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/C12H18N2O3/c1-5-6(2)8(4)12(7(5)3)9(15)13-11(17)14-10(12)16/h5-8,13-14H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,11,12,9,10,7,8,13,14,17,6,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/CRV:9.3,10.3,11.3,15.1,16.1,17.1/rA:35O1O1O1NNCCCCCCCC3C3CCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8s9;s7;s8;s1s4s6;s2s5s6;s9;s10;s3s4s5;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s15;s15;s15;s16;s16;s16;s4;s5;/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-30000.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=000115546.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000115546</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="36">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">13 14 17 13 17 34 14 17 35 7 8 13 14 9 11 18 10 12 19 10 15 20 16 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.2324 1.2323 1.2321 1.3835 1.3851 1.0163 1.3831 1.385 1.0163 1.5784 1.5703 1.5337 1.5345 1.5445 1.5286 1.1 1.5377 1.5272 1.0991 1.5371 1.5252 1.0988 1.5248 1.0979 1.0946 1.0943 1.0948 1.0952 1.0949 1.0935 1.0951 1.0943 1.0943 1.0945 1.0943 1.0951</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="69">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 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">13 13 17 14 14 17 7 7 7 8 8 13 6 6 6 9 9 11 6 6 6 10 10 12 7 7 7 10 10 15 8 8 8 9 9 16 7 7 7 22 22 23 8 8 8 25 25 26 1 1 4 2 2 5 9 9 9 28 28 29 10 10 10 31 31 32 3 3 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">17 34 34 17 35 35 8 13 14 13 14 14 9 11 18 11 18 18 10 12 19 12 19 19 10 15 20 15 20 20 9 16 21 16 21 21 22 23 24 23 24 24 25 26 27 26 27 27 4 6 6 5 6 6 28 29 30 29 30 30 31 32 33 32 33 33 4 5 5</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="69">127.5539 116.2226 116.1706 127.5888 116.2098 116.1676 103.9058 111.2702 105.5498 108.35 111.9366 115.2426 105.6866 116.511 108.7739 112.7388 107.2543 105.5242 105.2291 115.9949 109.0477 114.4419 106.6816 105.0532 102.9687 113.0116 109.4332 113.224 109.6336 108.4392 101.6125 113.2021 109.9968 113.3579 110.0502 108.4794 110.9235 112.0064 110.669 108.6924 107.1235 107.2298 110.4213 110.8354 112.4664 107.3268 106.9178 108.6628 121.181 122.7677 115.9726 121.2787 122.6119 115.9797 111.3718 111.063 111.0432 107.9584 107.9165 107.317 110.9673 111.0446 111.4414 107.3032 107.9845 107.9294 122.3582 122.3665 115.2614</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="109">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 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="109">17 17 34 34 13 13 34 34 17 17 35 35 14 14 35 35 8 8 8 13 13 13 14 14 14 7 7 7 13 13 13 14 14 14 7 7 8 8 14 14 7 7 8 8 13 13 6 6 6 11 11 11 18 18 18 6 6 6 9 9 9 18 18 18 6 6 6 12 12 12 19 19 19 6 6 6 10 10 10 19 19 19 7 7 7 15 15 15 20 20 20 7 7 7 10 10 10 20 20 20 8 8 8 9 9 9 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="109">4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="109">13 13 13 13 17 17 17 17 14 14 14 14 17 17 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="109">1 6 1 6 3 5 3 5 2 6 2 6 3 4 3 4 9 11 18 9 11 18 9 11 18 10 12 19 10 12 19 10 12 19 1 4 1 4 1 4 2 5 2 5 2 5 10 15 20 10 15 20 10 15 20 22 23 24 22 23 24 22 23 24 9 16 21 9 16 21 9 16 21 25 26 27 25 26 27 25 26 27 8 16 21 8 16 21 8 16 21 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="109">-174.934 8.2055 2.3003 -174.5602 -179.537 1.7896 3.2274 -175.446 176.4496 -7.5878 -1.3409 174.6218 179.1966 -2.1301 -3.0122 175.6611 -8.0184 -134.0867 106.8705 108.3674 -17.7008 -136.7436 -125.9472 107.9846 -11.0582 -19.9412 -147.5195 94.1836 -138.3565 94.0652 -24.2317 93.4768 -34.1015 -152.3984 -73.6541 103.1517 39.976 -143.2183 166.2415 -16.9528 69.3891 -106.5144 -43.0061 141.0903 -167.4157 16.6808 32.9689 155.4783 -83.5746 161.3149 -76.1756 44.7714 -82.9604 39.549 160.4961 -55.4607 66.1805 -174.2204 -177.9178 -56.2766 63.3225 65.3253 -173.0335 -53.4344 40.4321 162.3336 -76.135 168.945 -69.1535 52.3779 -75.3324 46.5691 168.1005 -167.1097 -48.3116 73.551 70.0269 -171.175 -49.3124 -46.6367 72.1614 -165.976 -45.1787 -166.9723 71.3494 -167.5455 70.6609 -51.0174 71.2221 -50.5715 -172.2498 -60.0334 60.3319 179.6679 56.5539 176.9192 -63.7448 178.4571 -61.1777 58.1583 61.9038 -178.8393 -58.4764 176.9705 -63.7727 56.5903 -60.4765 58.7803 179.1433</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="109">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">210</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">210</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">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 9591 NPrTT= 48616 LenC2= 9018 LenP2D= 30340.</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= 206 RedAO= T EigKep= 1.08D-03 NBF= 206</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 16 out of a maximum of 210</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="99">0.00032 0.00118 0.00268 0.00372 0.00422 0.00433 0.00534 0.01075 0.01830 0.01901 0.01906 0.01927 0.02366 0.03135 0.03233 0.03574 0.03727 0.03997 0.04088 0.04126 0.04178 0.04468 0.04767 0.04920 0.05118 0.05362 0.05414 0.05496 0.05509 0.05552 0.05562 0.05649 0.05659 0.05766 0.06213 0.06460 0.07975 0.10393 0.11338 0.12564 0.15385 0.15576 0.15777 0.15863 0.15982 0.15991 0.15996 0.16000 0.16002 0.16003 0.16009 0.16017 0.16042 0.16046 0.16223 0.16783 0.17355 0.18011 0.20401 0.23310 0.23596 0.24278 0.25000 0.25162 0.25574 0.27009 0.27423 0.27667 0.28650 0.28955 0.29683 0.29861 0.29918 0.30894 0.33715 0.33806 0.33874 0.33935 0.34211 0.34230 0.34251 0.34260 0.34284 0.34305 0.34306 0.34321 0.34348 0.34368 0.34508 0.35511 0.44802 0.44931 0.45028 0.46790 0.48209 0.49997 0.84602 0.90020 0.90920</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.14233740D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00075078 0.00000040</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000253 0.00000252</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="214">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 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 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="214">2.38173 2.38181 2.37309 2.66286 2.65432 1.93787 2.66195 2.65433 1.93785 3.03017 3.03701 2.89231 2.89402 2.93655 2.90838 2.09506 2.93462 2.90850 2.09526 2.93208 2.90986 2.09920 2.90993 2.09910 2.09160 2.08563 2.08783 2.08755 2.09161 2.08643 2.09235 2.08867 2.08861 2.08874 2.08840 2.09235 2.22597 2.03625 2.02028 2.22554 2.03671 2.01995 1.81392 1.94620 1.88530 1.87609 1.93000 2.00325 1.83857 2.01990 1.82349 2.01378 1.85648 1.89602 1.83393 2.01675 1.82588 2.01636 1.85978 1.89608 1.79628 1.96969 1.89613 1.99737 1.89033 1.90862 1.79500 1.96911 1.89518 1.99863 1.89046 1.90982 1.95327 1.94828 1.91543 1.89170 1.86658 1.88555 1.91642 1.95357 1.94903 1.86646 1.88348 1.89170 2.07935 2.14377 2.06003 2.07947 2.14402 2.05967 1.93456 1.94898 1.94057 1.88353 1.88283 1.87042 1.94932 1.93973 1.93438 1.87046 1.88396 1.88310 2.14698 2.14685 1.98935 -3.08968 0.04271 0.01028 -3.14052 3.10958 -0.03341 0.00930 -3.13370 -3.07465 0.07515 0.01693 -3.11646 3.11019 -0.03000 0.01820 -3.12199 -0.22638 -2.47313 1.72629 1.78958 -0.45716 -2.54093 -2.27692 1.75952 -0.32425 -0.25523 -2.49923 1.70023 -2.32012 1.71906 -0.36467 1.76404 -0.47997 -2.56369 -0.99452 2.15665 0.98289 -2.14913 3.13775 0.00572 0.90919 -2.24093 -1.06502 2.06804 3.09236 -0.05775 0.62546 2.78745 -1.37603 2.87584 -1.24535 0.87435 -1.30375 0.85824 2.97795 -0.97097 1.15283 -3.04039 -3.12862 -1.00482 1.08514 1.07264 -3.08674 -0.99678 0.64369 2.80605 -1.35695 2.88793 -1.23290 0.88729 -1.28757 0.87479 2.99498 -3.04388 -0.97377 1.15079 1.08875 -3.12432 -0.99976 -0.99914 1.07096 -3.08766 -0.78990 -2.93258 1.21416 -2.93347 1.20704 -0.92941 1.21579 -0.92689 -3.06334 -1.02312 1.07762 -3.11736 1.02350 3.12424 -1.07074 -3.13575 -1.03500 1.05320 1.07987 -3.11542 -1.02152 3.12528 -1.07001 1.02389 -1.03200 1.05590 -3.13339</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="214">2.38169 2.38179 2.37310 2.66291 2.65433 1.93788 2.66200 2.65437 1.93786 3.03002 3.03689 2.89244 2.89410 2.93654 2.90847 2.09509 2.93463 2.90855 2.09528 2.93213 2.90989 2.09921 2.90997 2.09910 2.09161 2.08566 2.08782 2.08756 2.09160 2.08642 2.09235 2.08867 2.08861 2.08875 2.08841 2.09236 2.22595 2.03631 2.02021 2.22551 2.03679 2.01988 1.81403 1.94597 1.88526 1.87622 1.93006 2.00324 1.83857 2.01989 1.82359 2.01374 1.85654 1.89593 1.83395 2.01685 1.82580 2.01629 1.85983 1.89605 1.79634 1.96967 1.89613 1.99743 1.89026 1.90859 1.79507 1.96914 1.89517 1.99860 1.89046 1.90978 1.95327 1.94824 1.91541 1.89166 1.86661 1.88562 1.91631 1.95357 1.94897 1.86651 1.88357 1.89174 2.07933 2.14381 2.06000 2.07945 2.14403 2.05967 1.93451 1.94894 1.94056 1.88356 1.88286 1.87046 1.94932 1.93971 1.93433 1.87048 1.88398 1.88312 2.14697 2.14684 1.98938 -3.08841 0.04436 0.01050 -3.13992 3.10894 -0.03403 0.00969 -3.13328 -3.07402 0.07570 0.01696 -3.11651 3.10965 -0.03056 0.01825 -3.12197 -0.22643 -2.47311 1.72635 1.78965 -0.45703 -2.54076 -2.27707 1.75943 -0.32429 -0.25501 -2.49901 1.70049 -2.31976 1.71943 -0.36426 1.76429 -0.47971 -2.56340 -0.99586 2.15491 0.98164 -2.15078 3.13667 0.00425 0.90997 -2.24007 -1.06438 2.06876 3.09279 -0.05725 0.62531 2.78740 -1.37612 2.87564 -1.24545 0.87421 -1.30404 0.85805 2.97771 -0.97070 1.15302 -3.04015 -3.12830 -1.00458 1.08543 1.07298 -3.08649 -0.99647 0.64337 2.80575 -1.35729 2.88771 -1.23310 0.88705 -1.28783 0.87455 2.99469 -3.04413 -0.97402 1.15054 1.08844 -3.12463 -1.00007 -0.99946 1.07065 -3.08797 -0.78961 -2.93235 1.21446 -2.93323 1.20722 -0.92915 1.21607 -0.92667 -3.06304 -1.02327 1.07746 -3.11751 1.02346 3.12418 -1.07079 -3.13586 -1.03513 1.05309 1.07990 -3.11536 -1.02149 3.12540 -1.06987 1.02401 -1.03195 1.05598 -3.13334</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">0.000045 0.000008 0.004721 0.000751</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">-7.570189e-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="36">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">13 14 17 13 17 34 14 17 35 7 8 13 14 9 11 18 10 12 19 10 15 20 16 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.2604 1.2604 1.2558 1.4091 1.4046 1.0255 1.4086 1.4046 1.0255 1.6035 1.6071 1.5305 1.5314 1.554 1.539 1.1087 1.5529 1.5391 1.1088 1.5516 1.5398 1.1108 1.5399 1.1108 1.1068 1.1037 1.1048 1.1047 1.1068 1.1041 1.1072 1.1053 1.1052 1.1053 1.1051 1.1072</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="69">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 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">13 13 17 14 14 17 7 7 7 8 8 13 6 6 6 9 9 11 6 6 6 10 10 12 7 7 7 10 10 15 8 8 8 9 9 16 7 7 7 22 22 23 8 8 8 25 25 26 1 1 4 2 2 5 9 9 9 28 28 29 10 10 10 31 31 32 3 3 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">17 34 34 17 35 35 8 13 14 13 14 14 9 11 18 11 18 18 10 12 19 12 19 19 10 15 20 15 20 20 9 16 21 16 21 21 22 23 24 23 24 24 25 26 27 26 27 27 4 6 6 5 6 6 28 29 30 29 30 30 31 32 33 32 33 33 4 5 5</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="69">127.5388 116.6688 115.7534 127.514 116.6949 115.7347 103.93 111.5092 108.02 107.492 110.581 114.7777 105.3422 115.732 104.4781 115.3813 106.3686 108.6338 105.0763 115.5512 104.6151 115.5291 106.5573 108.6375 102.9195 112.8548 108.6405 114.4408 108.3079 109.3557 102.8458 112.8216 108.5858 114.5133 108.3155 109.4247 111.9139 111.6281 109.7459 108.3866 106.9469 108.0343 109.8027 111.9312 111.6714 106.9401 107.9157 108.3867 119.138 122.829 118.0308 119.1448 122.8431 118.0103 110.8421 111.6683 111.1864 107.9183 107.8783 107.1673 111.6875 111.1381 110.8317 107.1692 107.9427 107.8937 123.0129 123.0057 113.9814</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="108">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 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="108">17 17 34 34 13 13 34 34 17 17 35 35 14 14 35 35 8 8 8 13 13 13 14 14 14 7 7 7 13 13 13 14 14 14 7 7 8 8 14 14 7 7 8 8 13 13 6 6 6 11 11 11 18 18 18 6 6 6 9 9 9 18 18 18 6 6 6 12 12 12 19 19 19 6 6 6 10 10 10 19 19 19 7 7 7 15 15 15 20 20 20 7 7 7 10 10 10 20 20 20 8 8 8 9 9 9 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="108">4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="108">13 13 13 13 17 17 17 17 14 14 14 14 17 17 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="108">1 6 1 6 3 5 3 5 2 6 2 6 3 4 3 4 9 11 18 9 11 18 9 11 18 10 12 19 10 12 19 10 12 19 1 4 1 4 1 4 2 5 2 5 2 5 10 15 20 10 15 20 10 15 20 22 23 24 22 23 24 22 23 24 9 16 21 9 16 21 9 16 21 25 26 27 25 26 27 25 26 27 8 16 21 8 16 21 8 16 21 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="108">-177.0256 2.4469 0.5889 -179.9387 178.1658 -1.9144 0.5326 -179.5475 -176.1643 4.3055 0.9702 -178.5599 178.201 -1.7188 1.0429 -178.877 -12.9707 -141.6998 98.9089 102.5355 -26.1936 -145.5848 -130.4579 100.813 -18.5782 -14.6234 -143.1954 97.4161 -132.9333 98.4947 -20.8939 101.0719 -27.5 -146.8886 -56.9816 123.5668 56.3155 -123.1361 179.7796 0.3279 52.0927 -128.3957 -61.0214 118.4902 177.1794 -3.309 35.8363 159.709 -78.8407 164.7737 -71.3536 50.0967 -74.6991 49.1736 170.6239 -55.6326 66.0521 -174.2015 -179.2569 -57.5722 62.1742 61.4579 -176.8574 -57.111 36.881 160.7749 -77.7474 165.4661 -70.6399 50.8378 -73.7722 50.1217 171.5994 -174.4013 -55.7929 65.9354 62.381 -179.0106 -57.2823 -57.2467 61.3617 -176.91 -45.2581 -168.0244 69.5661 -168.0753 69.1583 -53.2511 69.6595 -53.1069 -175.5163 -58.6207 61.7433 -178.6117 58.642 179.0059 -61.3491 -179.6651 -59.3012 60.3438 61.8721 -178.5002 -58.5286 179.0655 -61.3068 58.6648 -59.1293 60.4984</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="108">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.4979"
                                 y3="-0.9265"
                                 z3="-2.2735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.2076"
                                 y3="1.5785"
                                 z3="1.8071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.1806"
                                 y3="-0.1287"
                                 z3="0.3170">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.3042"
                                 y3="-0.5461"
                                 z3="-0.9352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.1653"
                                 y3="0.6895"
                                 z3="1.0467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.0595"
                                 y3="0.0832"
                                 z3="-0.1043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.7116"
                                 y3="-1.0644"
                                 z3="0.6572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.0838"
                                 y3="0.9272"
                                 z3="-0.7723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.1875"
                                 y3="-0.9372"
                                 z3="0.2200">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.3573"
                                 y3="0.5767"
                                 z3="0.0150">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.1654"
                                 y3="-2.4820"
                                 z3="0.4882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.8176"
                                 y3="2.4248"
                                 z3="-0.9092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.9505"
                                 y3="-0.4871"
                                 z3="-1.2148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.7963"
                                 y3="0.8758"
                                 z3="0.9836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.1631"
                                 y3="-1.5195"
                                 z3="1.2376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.6400"
                                 y3="0.9469"
                                 z3="-0.7217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.9644"
                                 y3="-0.0112"
                                 z3="0.1586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.6726"
                                 y3="-0.8607"
                                 z3="1.7375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.2398"
                                 y3="0.5699"
                                 z3="-1.7999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.3315"
                                 y3="-1.4578"
                                 z3="-0.7369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.3524"
                                 y3="1.0908"
                                 z3="0.9851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.8908"
                                 y3="-2.5303"
                                 z3="0.7714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.2696"
                                 y3="-2.8417"
                                 z3="-0.5400">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.7045"
                                 y3="-3.1833"
                                 z3="1.1333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.5525"
                                 y3="2.8839"
                                 z3="-1.5790">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.1731"
                                 y3="2.6066"
                                 z3="-1.3384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.8865"
                                 y3="2.9506"
                                 z3="0.0471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.0789"
                                 y3="-1.0143"
                                 z3="2.2056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.9760"
                                 y3="-2.5860"
                                 z3="1.3962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.1969"
                                 y3="-1.4178"
                                 z3="0.8936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.6954"
                                 y3="2.0264"
                                 z3="-0.8934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.5228"
                                 y3="0.6641"
                                 z3="-0.1401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.7021"
                                 y3="0.4463"
                                 z3="-1.6937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.8873"
                                 y3="-1.0012"
                                 z3="-1.6322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.6453"
                                 y3="1.1456"
                                 z3="1.8177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a34" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a35" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 18 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">220.13999999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H18N2O3/c1-5-6(2)8(4)12(7(5)3)9(15)13-11(17)14-10(12)16/h5-8,13-14H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,11,12,9,10,7,8,13,14,17,6,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/CRV:9.3,10.3,11.3,15.1,16.1,17.1/rA:35O1O1O1NNCCCCCCCC3C3CCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8s9;s7;s8;s1s4s6;s2s5s6;s9;s10;s3s4s5;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s15;s15;s15;s16;s16;s16;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 4.796936 0.000000 4.572686 4.573801 0.000000 2.280016 4.053377 2.294146 0.000000 4.051593 2.280596 2.294199 2.339643 0.000000 2.432513 2.431318 4.147995 2.474892 2.475236 0.000000 3.173470 3.025247 4.992483 3.449554 3.391818 1.578437 0.000000 2.862094 2.957230 5.478632 3.698066 3.731208 1.570253 2.479612 0.000000 3.664564 3.818918 6.419952 4.654333 4.719794 2.489055 1.544540 2.383023 0.000000 3.955883 3.285413 6.582775 4.888061 4.640155 2.469554 2.411215 1.537691 1.537124 0.000000 3.238292 4.285591 4.945204 3.445679 3.975235 2.642326 1.528557 3.748995 2.558755 3.792623 0.000000 3.850074 3.024160 5.745079 4.309589 3.966674 2.626834 3.826142 1.527223 3.801942 2.576877 5.143421 0.000000 1.232382 3.735035 3.592827 1.383532 2.823917 1.533732 2.569092 2.516829 3.479696 3.685868 2.850450 3.420341 0.000000 3.734438 1.232277 3.592612 2.824421 1.383058 1.534476 2.478846 2.573053 3.573950 3.312528 3.527763 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  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>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  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="206">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="206">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  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|34  H  1S|2S|35  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="206">1.13248 0.85917 0.97336 0.84835 1.28432 1.03848 1.07304 0.41131 0.33884 0.23436 1.13247 0.85917 0.97164 0.85403 1.25726 1.04141 1.09925 0.39251 0.30098 0.29308 1.13248 0.85921 0.97504 0.83877 1.04302 1.11610 1.23753 0.20638 0.38751 0.41562 1.15913 0.83103 0.83319 0.70598 1.00259 1.11979 1.03088 0.07588 0.40109 0.20765 1.15913 0.83103 0.83470 0.69862 0.99892 1.10425 1.04974 0.05107 0.35710 0.27342 1.17429 0.81376 0.72152 0.61039 0.89053 0.87667 0.85193 0.04399 0.07184 -0.10604 1.17434 0.81391 0.72578 0.58694 0.85715 0.85104 0.90589 0.04090 0.01029 0.17488 1.17431 0.81397 0.72192 0.60026 0.83389 0.87492 0.91849 0.03218 0.02051 0.12589 1.17431 0.81401 0.72447 0.55510 0.84920 0.88195 0.89981 0.02182 0.05306 0.10616 1.17429 0.81402 0.72278 0.56238 0.86177 0.87141 0.90351 0.02005 0.06157 0.13059 1.17418 0.81423 0.72274 0.71535 0.91955 0.87908 0.93885 0.21286 0.15831 0.23937 1.17418 0.81426 0.72269 0.71143 0.92092 0.87617 0.94087 0.22751 0.15583 0.24943 1.17449 0.81385 0.79129 0.24624 0.85954 0.76436 0.87778 0.09922 0.15094 0.10212 1.17449 0.81386 0.79168 0.25354 0.85125 0.79453 0.85617 0.07102 0.12071 0.13875 1.17420 0.81426 0.72524 0.69936 0.90910 0.92213 0.90013 0.20882 0.22917 0.19932 1.17420 0.81425 0.72475 0.69807 0.89424 0.92631 0.91069 0.17972 0.24100 0.21692 1.17438 0.81441 0.79573 0.10267 0.88486 0.81094 0.84534 0.07157 0.16346 0.19487 0.51908 0.21242 0.51544 0.21367 0.51973 0.24096 0.51915 0.22216 0.51650 0.26877 0.51362 0.24155 0.51436 0.25376 0.51545 0.25867 0.51611 0.27522 0.51288 0.23256 0.51453 0.26597 0.51631 0.26499 0.51527 0.25877 0.51591 0.25726 0.51571 0.26214 0.51483 0.27030 0.48450 0.15066 0.48463 0.15142</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.3288 -0.6225 0.3586</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.5105</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-109.5850 -101.9353 -107.5569</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.8844 1.0744 -4.9405</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.2260 4.4238 -1.1978 -1.8844 1.0744 -4.9405</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">39.9364 -2.5073 12.3211 -17.8484 6.7910 -11.6292 -27.2123 2.1939 -4.2077 -10.1271</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3372.7057 -1141.4622 -835.0168 -23.1911 56.2138 -2.3726 20.2928 -18.1098 8.0861 -655.2263 -567.6547 -334.4646 50.4472 -4.9566 -5.0908</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.408976"
                                 y3="-1.304471"
                                 z3="-2.07542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.32951"
                                 y3="1.266244"
                                 z3="2.062061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.282839"
                                 y3="0.45768"
                                 z3="-0.226986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.304441"
                                 y3="-0.442423"
                                 z3="-1.091675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.254099"
                                 y3="0.87698"
                                 z3="0.859285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.066489"
                                 y3="-0.027711"
                                 z3="-0.007753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.808503"
                                 y3="-1.139488"
                                 z3="0.746929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.02923"
                                 y3="0.925437"
                                 z3="-0.696039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.25015"
                                 y3="-0.975545"
                                 z3="0.190559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.372644"
                                 y3="0.558275"
                                 z3="-0.008992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.245806"
                                 y3="-2.571494"
                                 z3="0.709477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.684007"
                                 y3="2.425159"
                                 z3="-0.71883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.910002"
                                 y3="-0.642183"
                                 z3="-1.127341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.864438"
                                 y3="0.743819"
                                 z3="1.047404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.320642"
                                 y3="-1.585351"
                                 z3="1.11428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.601294"
                                 y3="1.000258"
                                 z3="-0.825244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.037803"
                                 y3="0.308741"
                                 z3="-0.15848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.839937"
                                 y3="-0.798703"
                                 z3="1.801444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.099177"
                                 y3="0.562011"
                                 z3="-1.741211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.303476"
                                 y3="-1.462502"
                                 z3="-0.806445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.401518"
                                 y3="1.039288"
                                 z3="0.991835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.7864"
                                 y3="-2.620226"
                                 z3="1.106018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.244805"
                                 y3="-2.9815"
                                 z3="-0.31521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.865265"
                                 y3="-3.232613"
                                 z3="1.341809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.446764"
                                 y3="2.97602"
                                 z3="-1.297697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.291309"
                                 y3="2.617506"
                                 z3="-1.205492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.655746"
                                 y3="2.852548"
                                 z3="0.298791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.285198"
                                 y3="-1.120822"
                                 z3="2.118719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.180192"
                                 y3="-2.674634"
                                 z3="1.238246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.335792"
                                 y3="-1.431798"
                                 z3="0.705063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.633697"
                                 y3="2.097708"
                                 z3="-0.952794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.540463"
                                 y3="0.70212"
                                 z3="-0.324844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.591388"
                                 y3="0.539975"
                                 z3="-1.832214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.849369"
                                 y3="-0.863951"
                                 z3="-1.851257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.765017"
                                 y3="1.416644"
                                 z3="1.565903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a34" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a35" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 18 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">220.13999999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H18N2O3/c1-5-6(2)8(4)12(7(5)3)9(15)13-11(17)14-10(12)16/h5-8,13-14H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,11,12,9,10,7,8,13,14,17,6,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/CRV:9.3,10.3,11.3,15.1,16.1,17.1/rA:35O1O1O1NNCCCCCCCC3C3CCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8s9;s7;s8;s1s4s6;s2s5s6;s9;s10;s3s4s5;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s15;s15;s15;s16;s16;s16;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 4.871718 0.000000 4.639903 4.639215 0.000000 2.302970 4.094624 2.339215 0.000000 4.095815 2.302660 2.339141 2.355759 0.000000 2.454111 2.455123 4.249855 2.520972 2.521083 0.000000 3.078170 2.968534 5.424132 3.681954 3.668556 1.603498 0.000000 2.990588 3.093451 5.353212 3.625042 3.633405 1.607118 2.528793 0.000000 3.509103 3.896509 6.701374 4.761580 4.916025 2.510884 1.553954 2.427022 0.000000 3.934127 3.477371 6.659811 4.903949 4.718286 2.508536 2.429064 1.552934 1.551589 0.000000 3.128856 4.109587 5.528243 3.779001 4.261917 2.661349 1.539048 3.849384 2.614139 3.851635 0.000000 4.116441 3.178625 5.364927 4.158468 3.676924 2.661850 3.856250 1.539111 3.852867 2.615458 5.215230 0.000000 1.260360 3.761828 3.660105 1.409126 2.839214 1.530544 2.591034 2.530627 3.440138 3.669818 2.903796 3.480852 0.000000 3.762309 1.260398 3.659428 2.838387 1.408645 1.531449 2.536900 2.580418 3.659379 3.410146 3.512568 2.888628 2.579263 0.000000 4.915601 4.727948 7.986607 6.149316 6.099659 3.893310 2.577710 3.851219 1.539831 2.599149 3.254376 5.137736 4.879834 4.790032 0.000000 4.791345 4.884516 7.925393 6.085230 6.094134 3.895850 3.853561 2.576395 2.600240 1.539870 5.135376 3.248420 4.810475 4.849261 3.244364 0.000000 3.631507 3.630767 1.255783 1.404606 1.404611 2.994098 4.208468 4.148498 5.452858 5.418260 4.453222 4.317996 2.523982 2.523285 6.755541 6.708232 0.000000 4.104347 2.387369 5.651182 4.287678 3.642614 2.165463 1.108659 3.040710 2.148238 2.732812 2.165219 4.095044 3.415343 2.419265 2.691637 4.214362 4.483815 0.000000 2.422803 4.123344 5.591945 3.607686 4.255143 2.170582 3.028272 1.108763 2.724069 2.149957 4.068534 2.165398 2.421512 3.415437 4.207125 2.700305 4.436641 3.803834 0.000000 2.998778 4.754681 6.884941 4.728088 5.386959 2.883274 2.179967 2.708901 1.110850 2.173535 2.786017 4.212394 3.332017 4.282556 2.176903 2.783859 5.664488 3.063277 2.534320 0.000000 4.774949 2.942007 6.819415 5.355608 4.660332 2.868576 2.710119 2.178316 2.173593 1.110794 4.214803 2.792286 4.276028 3.279765 2.783614 2.177789 5.607418 2.544055 3.064870 3.082592 0.000000 3.463411 4.028327 4.845152 3.446322 3.800720 2.912026 2.205730 4.372145 3.572629 4.617973 1.106828 5.563100 2.985938 3.365461 4.235426 6.007457 3.904693 2.539003 4.667842 3.813814 4.854678 0.000000 2.517578 4.901488 5.686413 3.680824 4.744663 2.986018 2.199750 4.003063 2.881157 4.141434 1.103670 5.439464 2.732314 4.118876 3.667894 5.232643 4.650351 3.098227 3.914065 2.605148 4.746210 1.792705 0.000000 4.125394 4.710198 6.525515 4.873811 5.181893 3.600122 2.176758 4.633475 2.887497 4.297404 1.104831 6.024074 3.994821 4.346327 2.965488 5.486271 5.479598 2.477059 4.894783 3.133168 4.553206 1.777248 1.787103 0.000000 4.729823 4.167308 6.349551 5.079344 4.770212 3.602262 4.639535 2.177433 4.298279 2.891973 6.020462 1.104687 4.321430 3.977923 5.489550 2.961224 5.340742 4.921529 2.478903 4.547061 3.147134 6.487129 6.156462 6.771429 0.000000 4.019020 3.536137 4.642696 3.664535 3.338454 2.912437 4.374533 2.206005 4.617140 3.573330 5.557095 1.106832 3.318804 2.985752 6.007623 4.232309 3.737627 4.689548 2.538799 4.851660 3.817111 5.746480 5.694636 6.484619 1.777057 0.000000 4.904214 2.568309 5.513751 4.642514 3.561491 2.985211 4.020015 2.200666 4.148269 2.882040 5.454993 1.104089 4.086388 2.705202 5.240386 3.656595 4.508032 3.952661 3.099161 4.749338 2.610737 5.716875 5.880645 6.177456 1.785981 1.793049 0.000000 5.592088 4.332136 8.078934 6.481583 6.021727 4.117108 2.831285 4.147220 2.193223 2.859943 3.650797 5.233723 5.325946 4.673765 1.107222 3.642227 6.870926 2.486710 4.744436 3.104369 2.591684 4.455522 4.316262 3.304440 5.642327 6.149542 5.100375 0.000000 5.073446 5.341086 8.225273 6.363372 6.503007 4.370315 2.867573 4.618291 2.202164 3.558010 2.983431 6.005745 5.143592 5.299177 1.105274 4.235581 7.036678 3.051738 4.866586 2.533507 3.802665 3.969168 3.335249 2.383475 6.431615 6.784535 6.148589 1.789019 0.000000 5.500920 5.557509 8.872408 6.949807 6.984333 4.675430 3.539628 4.295695 2.196083 2.885171 4.245811 5.499011 5.612445 5.647379 1.105245 2.965843 7.625292 3.718046 4.520531 2.532964 3.151177 5.273516 4.492071 3.961431 5.637942 6.438722 5.662456 1.788541 1.778858 0.000000 5.401696 5.048533 8.117144 6.460111 6.280123 4.370571 4.620630 2.867646 3.558981 2.202470 6.003532 2.977017 5.308735 5.105587 4.235059 1.105312 6.952715 4.876487 3.066555 3.803420 2.533792 6.784900 6.139174 6.429754 2.381820 3.967331 3.317294 4.462575 5.270823 3.962176 0.000000 5.620309 5.452723 8.827230 6.982172 6.899190 4.675170 4.297412 3.537855 2.885436 2.195426 5.498223 4.242210 5.670866 5.576537 2.965058 1.105136 7.590293 4.524099 3.724000 3.149864 2.534248 6.439008 5.658784 5.636217 3.960813 5.271647 4.483781 3.296939 3.961825 2.378278 1.778823 0.000000 4.411807 5.573713 8.036602 6.022815 6.444180 4.126862 4.149341 2.829157 2.861351 2.193128 5.228226 3.639561 4.707107 5.309250 3.643095 1.107225 6.841127 4.750370 2.493969 2.592457 3.104892 6.146959 5.089372 5.633701 3.289291 4.447949 4.301996 4.296728 4.464361 3.298454 1.789330 1.788631 0.000000 2.489945 5.118738 2.537676 1.025475 3.276007 3.441253 4.495166 4.424926 5.494230 5.717174 4.364993 4.958365 2.081918 3.863563 6.883594 6.792572 2.067900 5.192057 4.199583 5.291664 6.267161 4.010713 4.051835 5.441023 5.788658 4.368206 5.542644 7.311607 7.012789 7.647467 7.183927 7.706630 6.592019 0.000000 5.120022 2.490078 2.537291 3.275817 1.025467 3.441599 4.469292 4.444544 5.724162 5.441750 5.069887 4.258272 3.864377 2.081762 6.800822 6.813287 2.067694 4.237797 5.157460 6.293420 5.212009 4.519152 5.651661 5.902944 5.326439 3.904091 3.920333 6.584028 7.224363 7.699100 6.910226 7.579941 7.260828 4.109162 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7754065 0.3568716 0.3307523</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 202 203 203 203 203 MxSgAt= 35 MxSgA2= 35.</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 9591 NPrTT= 48616 LenC2= 8976 LenP2D= 30102.</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= 206 RedAO= T EigKep= 1.24D-03 NBF= 206</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206</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= 202 203 203 203 203 MxSgAt= 35 MxSgA2= 35.</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">-801.749443326088</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-801.402827843805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.346615482284</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.090474338004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.687646494200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.276444543481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.185970205477</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.286396576991</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009952033510</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.288787661637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002391084646</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.289008252202</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000220590565</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.289037016300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028764098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.289039193112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002176812</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.289119499245</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000080306133</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.289119485584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000013661</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.289119743835</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000258251</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.289119849267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000105432</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.289119874987</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025720</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.289119875722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000735</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.289119875919</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000197</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.289119875913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-802.289119876</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.994266219991e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.564491830958e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.616434361437e+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=231886761.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      148812 IEndB=      148812 NGot=  2818572288 MDV=  2591120296</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2591120296 LenY=  2591077419</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=  21321 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">5.22785685e-01 -2.44903350e-01 1.41074984e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="35">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="35">8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010558839 -0.014030910 -0.033187379</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014624804 0.021783899 0.027001340</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.037183137 -0.003604252 0.004896601</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003683416 -0.004543975 -0.008077275</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003101661 0.005384075 0.008025097</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000154856 0.007628580 -0.006329149</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006822952 -0.017403273 0.001664521</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004984462 0.012400980 0.002697439</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002262015 0.005927342 0.010661049</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003352247 -0.004157903 -0.008856670</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003650224 -0.000611525 -0.002022270</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000838192 0.003408544 0.001763933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006456613 0.012519338 0.032508024</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003874942 -0.019939353 -0.029474420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000506858 -0.003840462 -0.000166509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000538314 0.002818549 0.000605346</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011424772 0.001494548 -0.002142679</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000064482 0.006969376 0.004207808</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003594462 -0.010042662 -0.003011888</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000956016 -0.001209516 -0.007659653</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002908400 0.001491817 0.006811461</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007780510 -0.003043054 0.001611741</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000536594 -0.001483590 -0.006706713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003504804 -0.002809154 0.004443789</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003689062 0.001570537 -0.004998522</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006663240 0.003686150 -0.003499968</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001710075 0.002176385 0.006341238</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000942289 0.003723494 0.006366245</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000073322 -0.007679403 0.002103399</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006602315 0.000344346 -0.001880393</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001621846 0.006955812 -0.001605058</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006192401 -0.001502465 0.003329292</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000024254 -0.003565788 -0.006886824</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006497841 -0.003343007 -0.004151383</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005835708 0.002526516 0.005618431</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.037183137</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009349031</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">-802.299544990187</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.299599813263</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000054823076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.299599427285</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000385978</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.299805097822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000205670537</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.299804143261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000954561</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.299805551132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001407871</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.299805572615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021483</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.299805584682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.299805585709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.299805585804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.299805585771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000034</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">-802.299805586</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.984753173501e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.528615649895e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.599122378752e+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=231886761.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      148812 IEndB=      148812 NGot=  2818572288 MDV=  2591120296</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2591120296 LenY=  2591077419</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=  21321 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="206">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206</array>
                     <array dataType="xsd:string" dictRef="x:label" size="206">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="206">-18.777689 -18.773427 -18.773219 -14.074371 -14.074325 -10.073624 -10.041223 -10.041130 -9.955616 -9.923595 -9.921535 -9.904145 -9.903707 -9.893160 -9.891094 -9.887969 -9.887363 -1.015158 -0.986070 -0.984497 -0.900092 -0.863178 -0.794844 -0.718734 -0.710627 -0.657897 -0.645477 -0.636901 -0.613350 -0.611314 -0.562871 -0.557533 -0.533726 -0.501814 -0.497263 -0.466369 -0.453931 -0.423631 -0.422783 -0.411955 -0.407215 -0.391166 -0.388845 -0.387945 -0.379642 -0.378095 -0.365359 -0.355493 -0.352858 -0.349492 -0.334401 -0.327226 -0.320176 -0.310470 -0.306432 -0.290707 -0.283463 -0.279428 -0.270918 -0.269370 -0.267413 -0.263966 -0.248302 -0.226419 -0.099430 -0.064033 -0.010336 0.040471 0.056148 0.075920 0.080721 0.082434 0.093863 0.096743 0.101844 0.118682 0.120423 0.123206 0.128395 0.129321 0.135099 0.142079 0.143734 0.150123 0.150805 0.159469 0.161025 0.167589 0.172198 0.176045 0.186827 0.188081 0.191357 0.201580 0.209999 0.219372 0.223160 0.227427 0.245868 0.251633 0.260572 0.271591 0.278895 0.280619 0.292356 0.295696 0.301309 0.306287 0.315638 0.323293 0.332046 0.333362 0.340298 0.350626 0.364372 0.381514 0.399482 0.404543 0.408602 0.416791 0.428521 0.437720 0.448782 0.457970 0.462315 0.474528 0.479522 0.485451 0.489023 0.501540 0.502985 0.516418 0.530689 0.537445 0.554242 0.585949 0.590713 0.596924 0.630034 0.639993 0.678493 0.707736 0.718852 0.728062 0.751076 0.766119 0.776319 0.787376 0.807958 0.824713 0.842588 0.844732 0.860363 0.872809 0.897729 0.898310 0.907407 0.923171 0.942769 0.950387 0.979838 0.997813 1.005898 1.050714 1.051497 1.073265 1.086587 1.111350 1.126882 1.131654 1.138200 1.144015 1.170157 1.176891 1.198848 1.210907 1.215121 1.257875 1.259625 1.303469 1.332875 1.356572 1.407896 1.452905 1.469578 1.551859 1.613513 1.707973 1.790334 22.320240 22.395069 22.479209 22.524998 22.582614 22.618085 22.626361 22.665851 22.691113 22.693335 22.708364 22.717889 31.434756 31.458470 41.502566 41.538671 41.577091</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="206">29.117481 29.116617 29.116617 22.042910 22.042984 15.958881 15.955822 15.955984 15.955891 15.957707 15.957708 15.957736 15.957536 15.955996 15.956039 15.956566 15.956563 2.288960 2.538000 2.582842 2.359609 2.220680 1.375883 1.514066 1.352677 1.608449 1.398175 1.752562 1.885045 1.331267 1.391226 1.514012 1.387805 1.318296 1.440975 1.474446 1.393858 1.170292 1.227365 1.496961 2.099451 1.915611 1.831466 1.699914 1.218732 1.440238 1.362990 1.107538 1.458040 1.063343 1.101743 1.133042 1.164153 1.491924 1.414732 1.372653 1.215249 1.509920 1.488446 1.974702 2.340920 2.183342 2.244123 2.462897 2.205211 2.204603 2.332918 1.416837 1.473307 1.257394 1.261767 1.154715 1.433603 1.253149 1.130850 1.315613 2.072147 0.958206 1.267209 1.157141 1.642732 1.129265 1.842314 1.282445 1.215186 1.445245 1.463719 1.573042 1.180415 1.301608 1.363090 1.006377 1.469056 1.847967 1.343083 1.380112 1.270420 1.357212 1.463454 1.751728 1.722276 1.267002 1.231052 1.573982 2.230356 1.475759 1.560888 1.755108 1.790744 2.104334 1.529269 1.888587 1.952194 1.505421 1.981734 2.229644 2.472537 1.545770 2.517334 2.788781 2.278581 3.505252 2.803727 1.903238 2.027255 2.958377 2.394817 2.313304 2.342684 2.122284 2.162093 2.325618 2.147840 1.995758 2.081890 2.307394 2.232014 2.018915 2.077386 2.075506 2.133425 2.468641 2.566964 2.242787 2.593206 2.760302 3.022112 2.659004 2.756667 2.552381 2.570500 2.586597 2.587624 2.826711 3.012350 2.980365 2.767094 3.149606 3.012038 2.737834 2.902302 2.939029 2.848495 2.602762 2.580218 2.656693 3.055542 2.811612 2.631807 2.710523 2.797270 2.720405 2.585805 2.856069 2.767245 2.891891 2.898571 2.746500 2.664288 3.096475 3.168054 3.109419 3.576632 3.610899 3.021879 3.319346 5.117195 5.182445 5.331274 57.398599 57.410496 57.397285 57.412796 57.418610 57.389624 57.393349 57.404782 57.390597 57.396306 57.383909 57.390516 80.074270 80.076002 105.846406 105.842272 105.838955</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.984753173501D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4015.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-22T03:57:02.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">-0.193713 -0.201815 -0.211667 -0.367206 -0.357982 0.051114 -0.141126 -0.116324 -0.079897 -0.122368 -0.774515 -0.793290 0.120181 0.134006 -0.781728 -0.780165 0.141770 0.268501 0.270886 0.239302 0.258695 0.214733 0.244831 0.231880 0.225878 0.208676 0.254557 0.219500 0.218694 0.225962 0.226828 0.222148 0.214866 0.364837 0.363948</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="59">-10.07362 -10.04122 -10.04113 -9.95562 -9.92359 -9.92154 -9.90414 -9.90371 -9.89316 -9.89109 -9.88797 -9.88736 -1.01516 -0.98607 -0.98450 -0.90009 -0.86318 -0.79484 -0.71873 -0.71063 -0.65790 -0.64548 -0.63690 -0.61335 -0.61131 -0.56287 -0.55753 -0.53373 -0.50181 -0.49726 -0.46637 -0.45393 -0.42363 -0.42278 -0.41196 -0.40721 -0.39117 -0.38885 -0.38795 -0.37964 -0.37809 -0.36536 -0.35549 -0.35286 -0.34949 -0.33440 -0.32723 -0.32018 -0.31047 -0.30643 -0.29071 -0.28346 -0.27943 -0.27092 -0.26937 -0.26741 -0.26397 -0.24830 -0.22642</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="142">-0.09943 -0.06403 -0.01034 0.04047 0.05615 0.07592 0.08072 0.08243 0.09386 0.09674 0.10184 0.11868 0.12042 0.12321 0.12840 0.12932 0.13510 0.14208 0.14373 0.15012 0.15080 0.15947 0.16102 0.16759 0.17220 0.17605 0.18683 0.18808 0.19136 0.20158 0.21000 0.21937 0.22316 0.22743 0.24587 0.25163 0.26057 0.27159 0.27890 0.28062 0.29236 0.29570 0.30131 0.30629 0.31564 0.32329 0.33205 0.33336 0.34030 0.35063 0.36437 0.38151 0.39948 0.40454 0.40860 0.41679 0.42852 0.43772 0.44878 0.45797 0.46232 0.47453 0.47952 0.48545 0.48902 0.50154 0.50298 0.51642 0.53069 0.53744 0.55424 0.58595 0.59071 0.59692 0.63003 0.63999 0.67849 0.70774 0.71885 0.72806 0.75108 0.76612 0.77632 0.78738 0.80796 0.82471 0.84259 0.84473 0.86036 0.87281 0.89773 0.89831 0.90741 0.92317 0.94277 0.95039 0.97984 0.99781 1.00590 1.05071 1.05150 1.07327 1.08659 1.11135 1.12688 1.13165 1.13820 1.14402 1.17016 1.17689 1.19885 1.21091 1.21512 1.25787 1.25963 1.30347 1.33288 1.35657 1.40790 1.45290 1.46958 1.55186 1.61351 1.70797 1.79033 22.32024 22.39507 22.47921 22.52500 22.58261 22.61809 22.62636 22.66585 22.69111 22.69334 22.70836 22.71789 31.43476 31.45847 41.50257 41.53867 41.57709</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="206">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</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>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</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">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <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>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  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="206">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="206">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  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|34  H  1S|2S|35  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="206">1.13253 0.85913 0.97443 0.86305 1.27350 1.02676 1.07435 0.41971 0.32032 0.27824 1.13253 0.85913 0.97449 0.86249 1.26357 1.05438 1.05668 0.41291 0.34375 0.26080 1.13254 0.85916 0.97819 0.85002 1.02421 1.12499 1.22467 0.21352 0.39532 0.41875 1.15919 0.83103 0.83311 0.72081 0.98629 1.09624 1.04177 0.07356 0.36469 0.27127 1.15918 0.83103 0.83277 0.72237 0.98582 1.10121 1.03760 0.07050 0.38611 0.25208 1.17434 0.81376 0.72182 0.60871 0.88196 0.87282 0.84265 0.03094 0.06173 -0.09008 1.17438 0.81395 0.72442 0.60852 0.84112 0.85014 0.90342 0.03723 0.00892 0.14644 1.17439 0.81394 0.72499 0.60823 0.82330 0.86189 0.90654 0.03145 0.01764 0.14799 1.17434 0.81404 0.72257 0.57067 0.84767 0.86842 0.89813 0.02313 0.05123 0.11795 1.17434 0.81403 0.72247 0.57187 0.84945 0.86736 0.89786 0.01589 0.05833 0.11868 1.17421 0.81428 0.72067 0.72893 0.91189 0.87190 0.93724 0.21677 0.16099 0.24148 1.17421 0.81428 0.72048 0.72974 0.91802 0.86784 0.93549 0.22412 0.15303 0.24059 1.17457 0.81386 0.79226 0.28097 0.84051 0.77161 0.85649 0.08434 0.13050 0.12069 1.17457 0.81386 0.79228 0.28099 0.83733 0.77732 0.85353 0.08121 0.14795 0.10851 1.17423 0.81429 0.72331 0.71101 0.89763 0.91564 0.89756 0.20013 0.23064 0.20431 1.17423 0.81429 0.72325 0.71114 0.88999 0.91867 0.90211 0.18665 0.23565 0.21192 1.17446 0.81443 0.79604 0.13182 0.87377 0.80194 0.82896 0.06121 0.17168 0.19674 0.51281 0.22327 0.51307 0.22277 0.51410 0.25100 0.51388 0.24882 0.51070 0.27932 0.50848 0.24063 0.51047 0.26401 0.51034 0.26203 0.51067 0.27788 0.50880 0.24327 0.50964 0.27601 0.51142 0.26865 0.51091 0.26807 0.51143 0.26861 0.51085 0.26737 0.50966 0.27679 0.48030 0.15479 0.48025 0.15504</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="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">-0.222007 -0.220743 -0.221369 -0.377962 -0.378673 0.081343 -0.108542 -0.110362 -0.088133 -0.090279 -0.778376 -0.777778 0.134210 0.132459 -0.768750 -0.767891 0.148952 0.263926 0.264160 0.234903 0.237294 0.209987 0.250888 0.225529 0.227636 0.211448 0.247926 0.214352 0.219923 0.221030 0.219955 0.221780 0.213550 0.364910 0.364704</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">6.71882769e-01 -3.00778276e-02 1.31739395e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.7078 -0.0765 0.0335</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.7098</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.3682 -0.8234 -5.6800</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.4390 5.0293 -1.5903 1.3682 -0.8234 -5.6800</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">51.4324 7.9518 -0.9265 -15.5528 -8.2158 4.6602 -26.9530 2.9212 3.6177 -11.0946</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3505.4738 -1188.9738 -827.8116 148.5142 -74.6575 85.6670 19.4880 -46.0220 1.7569 -684.0733 -580.7981 -345.1216 52.1466 -25.4551 28.7779</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">-802.2998056</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.305E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.77E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-2.5568159,3.7391401,-1.1823242,1.0172089,-0.612153,-4.222945</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H18N2O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.6718828 -0.0300778 0.0131739</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.40897605"
                        y3="-1.30447076"
                        z3="-2.0754203">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000009737 0.000006810 -0.000005090</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000005994 0.000009385 0.000016531</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000044796 0.000008802 0.000010704</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000029496 -0.000039586 0.000015990</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000005637 0.000049523 0.000018170</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000086511 -0.000010034 0.000013102</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000043278 0.000029412 -0.000036664</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000021368 0.000025591 0.000023338</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000021310 -0.000004555 0.000029557</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000000702 0.000001052 -0.000031423</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000004141 -0.000033161 0.000019282</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000011354 0.000026147 -0.000003370</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000022904 -0.000003779 0.000001778</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000022529 -0.000018871 -0.000012138</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000005612 -0.000013413 -0.000006849</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000010548 0.000004887 -0.000007470</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000030688 -0.000003954 -0.000004671</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000006232 0.000001034 0.000011076</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000015966 -0.000019192 -0.000007445</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000005327 -0.000002307 -0.000012206</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000000939 0.000002746 -0.000000413</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000006954 0.000002243 0.000005633</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000007079 0.000006803 -0.000005146</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000004204 0.000010537 0.000010438</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000003953 -0.000015526 -0.000015978</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000006409 -0.000000247 -0.000001041</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000005164 -0.000013766 0.000003127</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000000897 0.000008201 0.000000233</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000003481 -0.000004042 -0.000003070</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000002543 0.000001296 -0.000010488</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000003955 0.000001408 -0.000011372</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000001801 -0.000006489 -0.000006824</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000008838 -0.000010702 -0.000012459</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000014726 -0.000001266 0.000008639</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000007369 0.000005013 0.000006520</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.32950964"
                        y3="1.26624432"
                        z3="2.06206062"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.28283862"
                        y3="0.45768014"
                        z3="-0.22698584"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.3044411"
                        y3="-0.4424227"
                        z3="-1.09167457"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.25409934"
                        y3="0.87698022"
                        z3="0.85928464"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.06648947"
                        y3="-0.02771082"
                        z3="-0.00775294"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.80850257"
                        y3="-1.13948841"
                        z3="0.74692912"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.02922964"
                        y3="0.9254373"
                        z3="-0.69603923"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.25014993"
                        y3="-0.97554533"
                        z3="0.19055903"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.37264351"
                        y3="0.55827488"
                        z3="-0.00899193"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.24580551"
                        y3="-2.57149379"
                        z3="0.70947668"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.68400708"
                        y3="2.42515891"
                        z3="-0.71883038"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.91000192"
                        y3="-0.64218318"
                        z3="-1.12734073"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.8644378"
                        y3="0.74381939"
                        z3="1.04740448"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.32064229"
                        y3="-1.58535092"
                        z3="1.11428044"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.60129429"
                        y3="1.00025838"
                        z3="-0.82524397"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.03780281"
                        y3="0.30874116"
                        z3="-0.15848021"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.83993654"
                        y3="-0.79870295"
                        z3="1.80144432"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.09917673"
                        y3="0.56201125"
                        z3="-1.74121081"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.30347614"
                        y3="-1.46250171"
                        z3="-0.80644504"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.40151846"
                        y3="1.0392875"
                        z3="0.99183546"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.78639972"
                        y3="-2.62022646"
                        z3="1.10601827"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.24480488"
                        y3="-2.98149987"
                        z3="-0.31520961"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.86526479"
                        y3="-3.23261274"
                        z3="1.34180899"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.44676356"
                        y3="2.97602005"
                        z3="-1.29769725"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.2913089"
                        y3="2.61750561"
                        z3="-1.20549151"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.65574596"
                        y3="2.85254806"
                        z3="0.29879078"/>
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                        id="a28"
                        x3="3.28519762"
                        y3="-1.1208221"
                        z3="2.11871871"/>
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                        id="a29"
                        x3="3.18019222"
                        y3="-2.67463378"
                        z3="1.23824574"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.33579166"
                        y3="-1.43179781"
                        z3="0.70506259"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.63369671"
                        y3="2.09770833"
                        z3="-0.95279395"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.54046335"
                        y3="0.70212043"
                        z3="-0.32484388"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.59138764"
                        y3="0.53997522"
                        z3="-1.83221408"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.84936903"
                        y3="-0.86395137"
                        z3="-1.85125704"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.76501667"
                        y3="1.41664355"
                        z3="1.56590339"/>
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               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a34" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a35" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">220.13999999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H18N2O3/c1-5-6(2)8(4)12(7(5)3)9(15)13-11(17)14-10(12)16/h5-8,13-14H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,11,12,9,10,7,8,13,14,17,6,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/CRV:9.3,10.3,11.3,15.1,16.1,17.1/rA:35O1O1O1NNCCCCCCCC3C3CCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8s9;s7;s8;s1s4s6;s2s5s6;s9;s10;s3s4s5;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s15;s15;s15;s16;s16;s16;s4;s5;/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-KIMIK2097</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000115546</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Aug-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">99</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H18N2O3)]</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>
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                        id="a1"
                        x3="-0.40898"
                        y3="-1.30447"
                        z3="-2.07542"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.32951"
                        y3="1.26624"
                        z3="2.06206"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.28284"
                        y3="0.45768"
                        z3="-0.22699"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.30444"
                        y3="-0.44242"
                        z3="-1.09167"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.2541"
                        y3="0.87698"
                        z3="0.85929"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.06649"
                        y3="-0.02771"
                        z3="-0.00775"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.8085"
                        y3="-1.13949"
                        z3="0.74693"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.02923"
                        y3="0.92544"
                        z3="-0.69604"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.25015"
                        y3="-0.97555"
                        z3="0.19056"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.37264"
                        y3="0.55828"
                        z3="-0.00899"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.24581"
                        y3="-2.57149"
                        z3="0.70948"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.68401"
                        y3="2.42516"
                        z3="-0.71883"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.9100"
                        y3="-0.64218"
                        z3="-1.12734"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.86444"
                        y3="0.74382"
                        z3="1.0474"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.32064"
                        y3="-1.58535"
                        z3="1.11428"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.60129"
                        y3="1.00026"
                        z3="-0.82524"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.0378"
                        y3="0.30874"
                        z3="-0.15848"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.83994"
                        y3="-0.7987"
                        z3="1.80144"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.09918"
                        y3="0.56201"
                        z3="-1.74121"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.30348"
                        y3="-1.4625"
                        z3="-0.80645"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.40152"
                        y3="1.03929"
                        z3="0.99184"/>
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                        id="a22"
                        x3="-0.7864"
                        y3="-2.62023"
                        z3="1.10602"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.24481"
                        y3="-2.9815"
                        z3="-0.31521"/>
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                        id="a24"
                        x3="0.86527"
                        y3="-3.23261"
                        z3="1.34181"/>
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                        id="a25"
                        x3="1.44676"
                        y3="2.97602"
                        z3="-1.2977"/>
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                        id="a26"
                        x3="-0.29131"
                        y3="2.61751"
                        z3="-1.20549"/>
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                        id="a27"
                        x3="0.65575"
                        y3="2.85255"
                        z3="0.29879"/>
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                        id="a28"
                        x3="3.2852"
                        y3="-1.12082"
                        z3="2.11872"/>
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                        id="a29"
                        x3="3.18019"
                        y3="-2.67463"
                        z3="1.23825"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.33579"
                        y3="-1.4318"
                        z3="0.70506"/>
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                        id="a31"
                        x3="3.6337"
                        y3="2.09771"
                        z3="-0.95279"/>
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                        id="a32"
                        x3="4.54046"
                        y3="0.70212"
                        z3="-0.32484"/>
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                        id="a33"
                        x3="3.59139"
                        y3="0.53998"
                        z3="-1.83221"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.84937"
                        y3="-0.86395"
                        z3="-1.85126"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.76502"
                        y3="1.41664"
                        z3="1.5659"/>
               </atomArray>
               <bondArray>
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                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a34" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a35" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
               </bondArray>
               <formula concise="C 12 H 18 N 2 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">220.13999999999993</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/C12H18N2O3/c1-5-6(2)8(4)12(7(5)3)9(15)13-11(17)14-10(12)16/h5-8,13-14H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,11,12,9,10,7,8,13,14,17,6,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/CRV:9.3,10.3,11.3,15.1,16.1,17.1/rA:35O1O1O1NNCCCCCCCC3C3CCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8s9;s7;s8;s1s4s6;s2s5s6;s9;s10;s3s4s5;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s15;s15;s15;s16;s16;s16;s4;s5;/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-32281.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=000115546-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000115546</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000340 0.000080 0.136100 0.028782</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.825572e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1328.7181361160</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">206</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">480</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">206</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">64</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">64</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.408976"
                                 y3="-1.304471"
                                 z3="-2.07542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.32951"
                                 y3="1.266244"
                                 z3="2.062061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.282839"
                                 y3="0.45768"
                                 z3="-0.226986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.304441"
                                 y3="-0.442423"
                                 z3="-1.091675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.254099"
                                 y3="0.87698"
                                 z3="0.859285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.066489"
                                 y3="-0.027711"
                                 z3="-0.007753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.808503"
                                 y3="-1.139488"
                                 z3="0.746929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.02923"
                                 y3="0.925437"
                                 z3="-0.696039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.25015"
                                 y3="-0.975545"
                                 z3="0.190559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.372644"
                                 y3="0.558275"
                                 z3="-0.008992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.245806"
                                 y3="-2.571494"
                                 z3="0.709477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.684007"
                                 y3="2.425159"
                                 z3="-0.71883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.910002"
                                 y3="-0.642183"
                                 z3="-1.127341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.864438"
                                 y3="0.743819"
                                 z3="1.047404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.320642"
                                 y3="-1.585351"
                                 z3="1.11428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.601294"
                                 y3="1.000258"
                                 z3="-0.825244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.037803"
                                 y3="0.308741"
                                 z3="-0.15848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.839937"
                                 y3="-0.798703"
                                 z3="1.801444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.099177"
                                 y3="0.562011"
                                 z3="-1.741211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.303476"
                                 y3="-1.462502"
                                 z3="-0.806445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.401518"
                                 y3="1.039288"
                                 z3="0.991835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.7864"
                                 y3="-2.620226"
                                 z3="1.106018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.244805"
                                 y3="-2.9815"
                                 z3="-0.31521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.865265"
                                 y3="-3.232613"
                                 z3="1.341809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.446764"
                                 y3="2.97602"
                                 z3="-1.297697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.291309"
                                 y3="2.617506"
                                 z3="-1.205492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.655746"
                                 y3="2.852548"
                                 z3="0.298791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.285198"
                                 y3="-1.120822"
                                 z3="2.118719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.180192"
                                 y3="-2.674634"
                                 z3="1.238246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.335792"
                                 y3="-1.431798"
                                 z3="0.705063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.633697"
                                 y3="2.097708"
                                 z3="-0.952794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.540463"
                                 y3="0.70212"
                                 z3="-0.324844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.591388"
                                 y3="0.539975"
                                 z3="-1.832214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.849369"
                                 y3="-0.863951"
                                 z3="-1.851257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.765017"
                                 y3="1.416644"
                                 z3="1.565903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a34" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a35" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 18 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">220.13999999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H18N2O3/c1-5-6(2)8(4)12(7(5)3)9(15)13-11(17)14-10(12)16/h5-8,13-14H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,11,12,9,10,7,8,13,14,17,6,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/CRV:9.3,10.3,11.3,15.1,16.1,17.1/rA:35O1O1O1NNCCCCCCCC3C3CCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8s9;s7;s8;s1s4s6;s2s5s6;s9;s10;s3s4s5;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s15;s15;s15;s16;s16;s16;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 4.871718 0.000000 4.639903 4.639216 0.000000 2.302970 4.094624 2.339216 0.000000 4.095815 2.302659 2.339142 2.355760 0.000000 2.454111 2.455123 4.249856 2.520972 2.521083 0.000000 3.078170 2.968534 5.424133 3.681954 3.668555 1.603497 0.000000 2.990588 3.093451 5.353213 3.625042 3.633405 1.607118 2.528793 0.000000 3.509103 3.896509 6.701375 4.761580 4.916025 2.510883 1.553953 2.427022 0.000000 3.934127 3.477372 6.659812 4.903950 4.718287 2.508536 2.429064 1.552934 1.551589 0.000000 3.128856 4.109587 5.528244 3.779001 4.261917 2.661349 1.539049 3.849384 2.614139 3.851635 0.000000 4.116441 3.178625 5.364927 4.158469 3.676924 2.661850 3.856249 1.539112 3.852866 2.615458 5.215230 0.000000 1.260360 3.761828 3.660105 1.409126 2.839214 1.530545 2.591034 2.530627 3.440138 3.669819 2.903796 3.480852 0.000000 3.762309 1.260399 3.659428 2.838386 1.408644 1.531449 2.536900 2.580418 3.659379 3.410146 3.512568 2.888627 2.579262 0.000000 4.915601 4.727948 7.986607 6.149315 6.099658 3.893309 2.577709 3.851218 1.539830 2.599148 3.254376 5.137736 4.879834 4.790031 0.000000 4.791344 4.884516 7.925393 6.085230 6.094133 3.895850 3.853560 2.576394 2.600239 1.539869 5.135375 3.248420 4.810475 4.849261 3.244363 0.000000 3.631507 3.630766 1.255783 1.404607 1.404611 2.994098 4.208468 4.148499 5.452858 5.418261 4.453223 4.317996 2.523982 2.523284 6.755540 6.708232 0.000000 4.104346 2.387370 5.651182 4.287678 3.642614 2.165463 1.108659 3.040709 2.148237 2.732811 2.165219 4.095044 3.415343 2.419265 2.691636 4.214362 4.483816 0.000000 2.422803 4.123344 5.591946 3.607686 4.255143 2.170582 3.028272 1.108763 2.724069 2.149957 4.068534 2.165398 2.421512 3.415437 4.207125 2.700305 4.436641 3.803834 0.000000 2.998778 4.754682 6.884941 4.728088 5.386959 2.883274 2.179966 2.708901 1.110850 2.173535 2.786017 4.212394 3.332017 4.282556 2.176902 2.783859 5.664488 3.063276 2.534320 0.000000 4.774949 2.942007 6.819415 5.355607 4.660331 2.868575 2.710118 2.178315 2.173593 1.110793 4.214803 2.792285 4.276028 3.279765 2.783615 2.177788 5.607418 2.544054 3.064870 3.082592 0.000000 3.463410 4.028327 4.845151 3.446321 3.800719 2.912025 2.205730 4.372145 3.572629 4.617973 1.106828 5.563100 2.985938 3.365460 4.235425 6.007457 3.904692 2.539003 4.667842 3.813813 4.854678 0.000000 2.517577 4.901488 5.686414 3.680824 4.744663 2.986018 2.199751 4.003063 2.881157 4.141434 1.103671 5.439464 2.732314 4.118876 3.667894 5.232643 4.650351 3.098227 3.914064 2.605147 4.746210 1.792705 0.000000 4.125394 4.710198 6.525516 4.873812 5.181893 3.600122 2.176758 4.633475 2.887497 4.297405 1.104831 6.024074 3.994822 4.346327 2.965488 5.486271 5.479598 2.477059 4.894783 3.133168 4.553207 1.777249 1.787104 0.000000 4.729823 4.167308 6.349552 5.079344 4.770212 3.602262 4.639534 2.177434 4.298279 2.891973 6.020462 1.104687 4.321430 3.977923 5.489550 2.961224 5.340743 4.921529 2.478903 4.547061 3.147132 6.487129 6.156463 6.771429 0.000000 4.019020 3.536138 4.642697 3.664535 3.338455 2.912438 4.374533 2.206006 4.617141 3.573330 5.557096 1.106833 3.318804 2.985753 6.007623 4.232309 3.737627 4.689549 2.538800 4.851661 3.817111 5.746480 5.694637 6.484620 1.777057 0.000000 4.904214 2.568309 5.513752 4.642514 3.561491 2.985211 4.020014 2.200667 4.148269 2.882041 5.454993 1.104089 4.086388 2.705202 5.240386 3.656595 4.508032 3.952661 3.099161 4.749339 2.610736 5.716875 5.880645 6.177457 1.785981 1.793049 0.000000 5.592088 4.332137 8.078935 6.481583 6.021727 4.117108 2.831285 4.147220 2.193224 2.859943 3.650797 5.233723 5.325946 4.673765 1.107222 3.642227 6.870926 2.486710 4.744436 3.104369 2.591685 4.455523 4.316263 3.304440 5.642327 6.149543 5.100375 0.000000 5.073446 5.341086 8.225274 6.363372 6.503006 4.370315 2.867573 4.618291 2.202165 3.558010 2.983430 6.005745 5.143593 5.299177 1.105274 4.235581 7.036678 3.051738 4.866586 2.533507 3.802666 3.969168 3.335249 2.383475 6.431615 6.784535 6.148589 1.789019 0.000000 5.500920 5.557510 8.872409 6.949808 6.984333 4.675430 3.539628 4.295695 2.196084 2.885172 4.245811 5.499011 5.612446 5.647380 1.105245 2.965843 7.625293 3.718046 4.520532 2.532964 3.151178 5.273517 4.492072 3.961431 5.637942 6.438722 5.662457 1.788540 1.778858 0.000000 5.401696 5.048534 8.117144 6.460111 6.280123 4.370570 4.620630 2.867646 3.558981 2.202469 6.003532 2.977018 5.308735 5.105588 4.235059 1.105312 6.952715 4.876486 3.066555 3.803420 2.533792 6.784900 6.139174 6.429754 2.381820 3.967331 3.317294 4.462575 5.270823 3.962176 0.000000 5.620309 5.452723 8.827230 6.982172 6.899189 4.675169 4.297411 3.537854 2.885435 2.195425 5.498222 4.242209 5.670866 5.576536 2.965057 1.105136 7.590292 4.524098 3.724000 3.149863 2.534248 6.439008 5.658783 5.636216 3.960813 5.271647 4.483780 3.296939 3.961825 2.378278 1.778823 0.000000 4.411807 5.573714 8.036603 6.022815 6.444180 4.126862 4.149340 2.829157 2.861351 2.193128 5.228226 3.639561 4.707107 5.309250 3.643095 1.107225 6.841128 4.750370 2.493969 2.592457 3.104892 6.146959 5.089372 5.633701 3.289291 4.447949 4.301996 4.296728 4.464361 3.298454 1.789330 1.788630 0.000000 2.489945 5.118738 2.537676 1.025474 3.276007 3.441253 4.495166 4.424926 5.494230 5.717175 4.364994 4.958365 2.081917 3.863562 6.883594 6.792572 2.067899 5.192057 4.199583 5.291664 6.267161 4.010713 4.051835 5.441023 5.788658 4.368206 5.542644 7.311608 7.012789 7.647468 7.183927 7.706629 6.592020 0.000000 5.120022 2.490078 2.537291 3.275818 1.025467 3.441600 4.469292 4.444545 5.724163 5.441751 5.069888 4.258271 3.864377 2.081763 6.800822 6.813287 2.067694 4.237798 5.157460 6.293420 5.212009 4.519152 5.651662 5.902945 5.326439 3.904092 3.920333 6.584029 7.224363 7.699101 6.910226 7.579941 7.260829 4.109162 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H18N2O3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.460069"
                                 y3="1.212858"
                                 z3="-2.119358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.431822"
                                 y3="-1.110882"
                                 z3="2.162356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.393732"
                                 y3="-0.031251"
                                 z3="0.003655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.380804"
                                 y3="0.608832"
                                 z3="-1.001503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.365457"
                                 y3="-0.594693"
                                 z3="1.023564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.144294"
                                 y3="0.028222"
                                 z3="0.006573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.874576"
                                 y3="1.085199"
                                 z3="0.651482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.814356"
                                 y3="-1.07079"
                                 z3="-0.668699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.262792"
                                 y3="0.74174"
                                 z3="0.043482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.220566"
                                 y3="-0.805436"
                                 z3="-0.065571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.457285"
                                 y3="2.563111"
                                 z3="0.549915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.319644"
                                 y3="-2.525708"
                                 z3="-0.583045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.976904"
                                 y3="0.661256"
                                 z3="-1.110833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.961777"
                                 y3="-0.59508"
                                 z3="1.141718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.434015"
                                 y3="1.289773"
                                 z3="0.879529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.356201"
                                 y3="-1.41791"
                                 z3="-0.906049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.138174"
                                 y3="-0.007904"
                                 z3="0.007926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.924443"
                                 y3="0.804008"
                                 z3="1.722728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.867971"
                                 y3="-0.777042"
                                 z3="-1.736498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.314704"
                                 y3="1.162632"
                                 z3="-0.983233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.251124"
                                 y3="-1.228688"
                                 z3="0.96097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.543646"
                                 y3="2.740751"
                                 z3="0.987693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.446101"
                                 y3="2.911609"
                                 z3="-0.497231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.170872"
                                 y3="3.191936"
                                 z3="1.112075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.993293"
                                 y3="-3.184614"
                                 z3="-1.159563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.693206"
                                 y3="-2.643966"
                                 z3="-1.013429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.299651"
                                 y3="-2.888853"
                                 z3="0.459423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.402497"
                                 y3="0.889734"
                                 z3="1.911476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.409994"
                                 y3="2.39304"
                                 z3="0.941629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.406842"
                                 y3="1.009078"
                                 z3="0.436375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.271858"
                                 y3="-2.518343"
                                 z3="-0.966461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.344438"
                                 y3="-1.190084"
                                 z3="-0.46695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.342103"
                                 y3="-1.017553"
                                 z3="-1.938262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.918041"
                                 y3="1.040098"
                                 z3="-1.761097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.891911"
                                 y3="-1.037351"
                                 z3="1.784144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a34" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a35" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 18 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">220.13999999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H18N2O3/c1-5-6(2)8(4)12(7(5)3)9(15)13-11(17)14-10(12)16/h5-8,13-14H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,11,12,9,10,7,8,13,14,17,6,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/CRV:9.3,10.3,11.3,15.1,16.1,17.1/rA:35O1O1O1NNCCCCCCCC3C3CCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8s9;s7;s8;s1s4s6;s2s5s6;s9;s10;s3s4s5;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s15;s15;s15;s16;s16;s16;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7754065 0.3568716 0.3307523</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 9591 NPrTT= 48616 LenC2= 8976 LenP2D= 30102.</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= 206 RedAO= T EigKep= 1.24D-03 NBF= 206</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206</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= 202 203 203 203 203 MxSgAt= 35 MxSgA2= 35.</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">-801.766353869805</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-801.289800620486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.476553249319</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.063837909879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.774037289394</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.283956060250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.220118150371</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.295616002392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011659942142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.299076913773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003460911381</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.299331792239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000254878466</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.299384574776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000052782538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.299389745433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005170657</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.299817627800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000427882368</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.299817932294</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000304494</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.299817917956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000014339</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.299818104044</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000186088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.299818142590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000038547</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.299818144003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001412</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.299818144085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.299818144121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.299818144112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000009</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">-802.299818144</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">7.984751708539e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.528615651886e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.599122526772e+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=231887105.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      149156 IEndB=      149156 NGot=  2818572288 MDV=  2591119952</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2591119952 LenY=  2591077075</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=  21321 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=    35.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     36 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=11111111111111111111111111111111111</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= 2818571728 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=231748226.</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= 21321 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 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 0 Test12= 9.09D-15 1.00D-09 XBig12= 2.81D+02 7.78D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 105 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 1 Test12= 9.09D-15 1.00D-09 XBig12= 1.59D+02 3.07D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 2 Test12= 9.09D-15 1.00D-09 XBig12= 6.21D-01 1.12D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 3 Test12= 9.09D-15 1.00D-09 XBig12= 6.49D-04 3.86D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">58 vectors produced by pass 4 Test12= 9.09D-15 1.00D-09 XBig12= 1.07D-07 2.75D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 9.09D-15 1.00D-09 XBig12= 1.78D-11 4.36D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 9.09D-15 1.00D-09 XBig12= 5.67D-15 8.23D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 487 with 108 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 148.51 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">188.433 -0.520 130.754 -0.233 -5.329 126.351</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">327.742 -1.974 208.983 -0.788 -37.395 254.956</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">PT2081.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-22T04:01:30.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="64">-18.77769 -18.77344 -18.77321 -14.07438 -14.07432 -10.07362 -10.04123 -10.04111 -9.95562 -9.92360 -9.92154 -9.90414 -9.90370 -9.89317 -9.89109 -9.88797 -9.88736 -1.01516 -0.98607 -0.98449 -0.90009 -0.86318 -0.79484 -0.71873 -0.71063 -0.65790 -0.64548 -0.63690 -0.61335 -0.61131 -0.56287 -0.55753 -0.53373 -0.50181 -0.49726 -0.46637 -0.45393 -0.42363 -0.42278 -0.41196 -0.40721 -0.39116 -0.38884 -0.38794 -0.37964 -0.37809 -0.36536 -0.35549 -0.35286 -0.34949 -0.33440 -0.32722 -0.32017 -0.31046 -0.30643 -0.29070 -0.28346 -0.27943 -0.27091 -0.26937 -0.26741 -0.26397 -0.24830 -0.22642</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="142">-0.09942 -0.06403 -0.01034 0.04048 0.05615 0.07593 0.08072 0.08243 0.09386 0.09674 0.10186 0.11869 0.12043 0.12321 0.12839 0.12931 0.13510 0.14208 0.14373 0.15013 0.15080 0.15948 0.16102 0.16761 0.17220 0.17604 0.18688 0.18810 0.19136 0.20158 0.21004 0.21937 0.22315 0.22743 0.24587 0.25169 0.26059 0.27158 0.27889 0.28062 0.29236 0.29569 0.30132 0.30629 0.31564 0.32330 0.33211 0.33338 0.34029 0.35065 0.36438 0.38150 0.39948 0.40457 0.40861 0.41679 0.42853 0.43773 0.44878 0.45798 0.46236 0.47454 0.47952 0.48545 0.48904 0.50153 0.50297 0.51639 0.53070 0.53745 0.55423 0.58595 0.59070 0.59692 0.62999 0.63998 0.67845 0.70774 0.71887 0.72809 0.75107 0.76611 0.77633 0.78736 0.80795 0.82473 0.84257 0.84471 0.86035 0.87280 0.89772 0.89831 0.90738 0.92317 0.94277 0.95041 0.97989 0.99783 1.00588 1.05071 1.05149 1.07327 1.08659 1.11136 1.12688 1.13164 1.13821 1.14402 1.17017 1.17689 1.19886 1.21093 1.21515 1.25790 1.25963 1.30348 1.33288 1.35659 1.40796 1.45297 1.46959 1.55186 1.61351 1.70798 1.79034 22.32024 22.39507 22.47921 22.52500 22.58261 22.61808 22.62636 22.66585 22.69111 22.69334 22.70837 22.71789 31.43475 31.45847 41.50257 41.53867 41.57709</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="35">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="35">-0.222147 -0.220831 -0.221365 -0.378148 -0.378842 0.081196 -0.108668 -0.110222 -0.088262 -0.090286 -0.778333 -0.777929 0.134626 0.132730 -0.768644 -0.767873 0.148932 0.264043 0.264107 0.234926 0.237285 0.209997 0.250879 0.225521 0.227676 0.211463 0.247967 0.214345 0.219927 0.221015 0.219952 0.221790 0.213557 0.364896 0.364720</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 O N N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.222147 -0.220831 -0.221365 -0.013252 -0.014123 0.081196 0.155375 0.153885 0.146664 0.146999 -0.091935 -0.090824 0.134626 0.132730 -0.113357 -0.112575 0.148932</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">-6.71100296e-01 -3.89349367e-02 -1.83991205e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.88433352e+02 -5.20332611e-01 1.30753736e+02 -2.33000604e-01 -5.32854061e+00 1.26351232e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-14.0424 -8.5707 -0.0005 -0.0005 0.0004 6.0014 17.3414 25.2072 91.7230</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="99">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="99">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="99">17.0961 23.8359 91.7164 125.7805 154.8681 158.5131 180.9593 194.5035 198.9717 205.2578 207.6306 239.4877 247.5923 265.3412 274.7126 295.9076 312.0743 356.9253 387.4202 402.3239 449.0670 463.3291 482.0064 482.6209 496.9504 531.3232 612.4776 640.5391 664.0076 678.4360 704.5117 713.0649 764.2414 788.1711 810.6147 839.6130 891.3012 915.1152 950.2784 964.7520 965.2881 977.4114 1001.1819 1001.8164 1050.2410 1064.5706 1088.7852 1114.2594 1121.9271 1132.4053 1164.2341 1179.7115 1192.3165 1197.1576 1241.2163 1266.6452 1291.0386 1308.2615 1311.3118 1331.1022 1338.1148 1357.4485 1361.3022 1373.4616 1374.3486 1375.5574 1384.4106 1389.5750 1395.2082 1395.8955 1471.2283 1473.8135 1475.9169 1477.4811 1484.2674 1487.5419 1488.8507 1491.4852 1604.5413 1640.6274 1677.9188 2957.5170 2969.3046 2972.9455 2974.2803 2979.1407 2980.2789 2991.4524 2998.3013 3064.7989 3065.5063 3067.1940 3067.7838 3071.1282 3073.6097 3087.9468 3091.3957 3518.4211 3520.0319</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="99">4.3042 5.5747 2.9697 4.5317 5.0584 10.5489 3.2842 2.8976 1.1271 2.0529 1.4376 1.2219 1.2140 2.0591 1.9885 3.2733 2.9939 11.6407 11.8976 2.9489 2.8896 3.3523 4.0817 8.7253 2.8148 6.7043 6.3278 4.5509 2.5203 2.4457 5.4983 2.8310 1.9778 1.5787 1.8510 2.2271 1.9533 5.1326 1.6359 1.5943 1.5345 2.0260 1.9460 1.7685 2.2679 2.6591 2.1280 2.5837 3.3458 2.4747 2.0040 2.2491 2.6090 4.2904 1.4572 1.3187 1.7340 1.6040 1.5751 1.5627 1.5132 1.5548 1.5650 3.6675 1.5319 2.2046 1.2277 1.2120 1.2018 1.1978 1.0584 1.0425 1.0515 1.0444 1.0432 1.0534 1.0537 1.0455 6.4649 8.2065 5.5497 1.0810 1.0803 1.0387 1.0369 1.0374 1.0378 1.0840 1.0856 1.0981 1.0977 1.0978 1.0985 1.0981 1.0979 1.0997 1.0995 1.0757 1.0782</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="99">0.0007 0.0019 0.0147 0.0422 0.0715 0.1562 0.0634 0.0646 0.0263 0.0510 0.0365 0.0413 0.0438 0.0854 0.0884 0.1689 0.1718 0.8737 1.0521 0.2812 0.3433 0.4240 0.5587 1.1974 0.4096 1.1151 1.3986 1.1001 0.6547 0.6632 1.6079 0.8481 0.6806 0.5778 0.7166 0.9250 0.9142 2.5324 0.8704 0.8743 0.8424 1.1403 1.1493 1.0457 1.4739 1.7755 1.4863 1.8900 2.4813 1.8697 1.6004 1.8442 2.1853 3.6229 1.3228 1.2465 1.7028 1.6175 1.5958 1.6313 1.5964 1.6880 1.7088 4.0762 1.7048 2.4577 1.3864 1.3789 1.3783 1.3751 1.3498 1.3341 1.3495 1.3432 1.3541 1.3734 1.3762 1.3703 9.8064 13.0144 9.2058 5.5709 5.6116 5.4089 5.4043 5.4249 5.4311 5.7152 5.7498 6.0773 6.0778 6.0849 6.0913 6.1022 6.1110 6.1780 6.1912 7.8458 7.8715</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="99">0.1895 1.0046 0.0016 0.0128 0.2400 12.4467 1.4396 0.1833 0.1202 4.1302 1.7369 0.4861 0.7683 0.0819 0.0458 4.9084 1.0417 28.5591 0.8466 3.1835 1.5338 0.3116 2.0188 16.2102 1.7113 29.7161 0.6590 5.8349 0.8571 26.3028 0.0589 3.8750 0.2491 210.4300 0.1097 3.0248 0.8745 4.9811 8.4782 2.2055 3.5514 6.5884 11.2498 11.8346 3.6387 2.8063 39.0033 4.2392 1.3791 1.6031 1.2676 2.0902 12.3297 33.9849 4.1310 4.2783 211.2339 115.4680 107.4837 13.8125 28.9865 54.4507 24.5760 147.7028 1.4886 11.8408 7.7106 13.0177 26.0368 11.7805 0.5116 43.3008 8.5171 3.2443 17.3016 10.8792 15.1068 10.9977 263.5510 57.9797 638.4644 0.1800 4.9437 32.7982 38.9748 33.3539 17.9521 1.0013 19.8202 9.7027 5.7207 59.4326 48.5970 58.7285 14.8355 16.9174 18.1481 87.3654 43.8667</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="35">8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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