<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema" xmlns:cc="http://www.xml-cml.org/dictionary/compchem/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:cmlx="http://www.xml-cml.org/schema/cmlx" xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/" xmlns:convention="http://www.xml-cml.org/convention/" xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/" xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/" xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/" xmlns:si="http://www.xml-cml.org/unit/si/" xmlns:xi="http://www.w3.org/2001/XInclude" xmlns:xsd="http://www.w3.org/2001/XMLSchema" 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 16</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-PRIDE</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">SGERVASONI</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">NEW-compound opt6-31G**</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevA.03</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Nov-2025</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">25-Dec-2016</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevA.03</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:nactiveatoms">
                  <scalar dataType="xsd:integer">38</scalar>
               </parameter>
               <parameter dictRef="cc:natoms">
                  <scalar dataType="xsd:integer">38</scalar>
               </parameter>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 7F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-31G(d,p)</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RB3LYP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-31G(d,p)</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#N</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">B3LYP/6-31G(d,p)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCF(Conver=8)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCRF=(PCM,Solvent=Water)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Opt(Tight)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NoSymm</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Int=UltraFine</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Freq=NoRaman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCF=XQC</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Test</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol" formalCharge="0" id="zmat" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O" id="a1" x3="2.5070" y3="2.4370" z3="-0.0450"/>
                  <atom elementType="O" id="a2" x3="4.2610" y3="0.4490" z3="-0.8830"/>
                  <atom elementType="N" id="a3" x3="-3.5770" y3="-0.6070" z3="-0.9740"/>
                  <atom elementType="N" id="a4" x3="-3.4480" y3="1.3970" z3="0.3580"/>
                  <atom elementType="N" id="a5" x3="-2.0250" y3="-2.3680" z3="-0.6360"/>
                  <atom elementType="N" id="a6" x3="-5.1000" y3="1.1500" z3="-1.2900"/>
                  <atom elementType="C" id="a7" x3="0.6180" y3="-0.5670" z3="0.8320"/>
                  <atom elementType="C" id="a8" x3="-0.6950" y3="-0.9120" z3="1.4520"/>
                  <atom elementType="C" id="a9" x3="1.4980" y3="-1.5640" z3="0.4120"/>
                  <atom elementType="C" id="a10" x3="0.9610" y3="0.7770" z3="0.6760"/>
                  <atom elementType="C" id="a11" x3="-1.8910" y3="-0.3750" z3="0.6930"/>
                  <atom elementType="C" id="a12" x3="2.7210" y3="-1.2190" z3="-0.1640"/>
                  <atom elementType="C" id="a13" x3="2.1840" y3="1.1220" z3="0.1000"/>
                  <atom elementType="C" id="a14" x3="3.0630" y3="0.1240" z3="-0.3200"/>
                  <atom elementType="C" id="a15" x3="1.1530" y3="-3.0090" z3="0.5680"/>
                  <atom elementType="C" id="a16" x3="-2.5110" y3="-1.0820" z3="-0.2960"/>
                  <atom elementType="C" id="a17" x3="-2.3860" y3="0.8610" z3="0.9950"/>
                  <atom elementType="C" id="a18" x3="-3.9870" y3="0.6210" z3="-0.6020"/>
                  <atom elementType="C" id="a19" x3="1.5530" y3="3.3940" z3="0.4100"/>
                  <atom elementType="C" id="a20" x3="5.1020" y3="-0.6300" z3="-1.2850"/>
                  <atom elementType="H" id="a21" x3="-0.8380" y3="-1.9800" z3="1.6400"/>
                  <atom elementType="H" id="a22" x3="-0.7040" y3="-0.4860" z3="2.4660"/>
                  <atom elementType="H" id="a23" x3="0.2640" y3="1.5190" z3="1.0410"/>
                  <atom elementType="H" id="a24" x3="3.3660" y3="-2.0330" z3="-0.4750"/>
                  <atom elementType="H" id="a25" x3="0.3570" y3="-3.3150" z3="-0.1090"/>
                  <atom elementType="H" id="a26" x3="2.0150" y3="-3.6460" z3="0.3370"/>
                  <atom elementType="H" id="a27" x3="0.8850" y3="-3.2450" z3="1.6030"/>
                  <atom elementType="H" id="a28" x3="-1.9670" y3="1.4850" z3="1.7760"/>
                  <atom elementType="H" id="a29" x3="-2.0360" y3="-3.0440" z3="0.1210"/>
                  <atom elementType="H" id="a30" x3="-1.1440" y3="-2.3500" z3="-1.1390"/>
                  <atom elementType="H" id="a31" x3="1.4000" y3="3.3290" z3="1.4930"/>
                  <atom elementType="H" id="a32" x3="0.6130" y3="3.3270" z3="-0.1500"/>
                  <atom elementType="H" id="a33" x3="1.9710" y3="4.3860" z3="0.2090"/>
                  <atom elementType="H" id="a34" x3="4.6400" y3="-1.2290" z3="-2.0770"/>
                  <atom elementType="H" id="a35" x3="5.4160" y3="-1.2380" z3="-0.4300"/>
                  <atom elementType="H" id="a36" x3="6.0090" y3="-0.1890" z3="-1.7110"/>
                  <atom elementType="H" id="a37" x3="-5.5390" y3="0.6040" z3="-2.0190"/>
                  <atom elementType="H" id="a38" x3="-5.4450" y3="2.0680" z3="-1.0460"/>
               </atomArray>
               <bondArray/>
               <formula concise="C14H18N4O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">256.17539999999985</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=1/14C.4N.2O.18H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;3;4;5;6;1;2;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nO0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.507,2.437,-.045;4.261,.449,-.883;-3.577,-.607,-.974;-3.448,1.397,.358;-2.025,-2.368,-.636;-5.1,1.15,-1.29;.618,-.567,.832;-.695,-.912,1.452;1.498,-1.564,.412;.961,.777,.676;-1.891,-.375,.693;2.721,-1.219,-.164;2.184,1.122,.1;3.063,.124,-.32;1.153,-3.009,.568;-2.511,-1.082,-.296;-2.386,.861,.995;-3.987,.621,-.602;1.553,3.394,.41;5.102,-.63,-1.285;-.838,-1.98,1.64;-.704,-.486,2.466;.264,1.519,1.041;3.366,-2.033,-.475;.357,-3.315,-.109;2.015,-3.646,.337;.885,-3.245,1.603;-1.967,1.485,1.776;-2.036,-3.044,.121;-1.144,-2.35,-1.139;1.4,3.329,1.493;.613,3.327,-.15;1.971,4.386,.209;4.64,-1.229,-2.077;5.416,-1.238,-.43;6.009,-.189,-1.711;-5.539,.604,-2.019;-5.445,2.068,-1.046;</scalar>
</formula>
</molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g16</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/usr/local/g16/l1.exe "/home/sgervasoni/Work/ab-db/new_set/dhfr-inhibitors/ormetoprim_0/geom/Gau-2552191.inp" -scrdir="/home/sgervasoni/Work/ab-db/new_set/dhfr-inhibitors/ormetoprim_0/geom/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">NProcShared=48</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Mem=54Gb</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Chk=mol</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight)</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=10,18=20,19=15,26=6,38=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=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,6=8,8=3,13=1,38=5,53=1/2,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</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=10,18=20,19=15,26=6/3(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=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3</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=2,6=8,8=3,13=1,38=5,53=1/2,8</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=10,18=20,19=15,26=6/3(-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=2,8=2,9=2,10=2,19=2,28=1/1</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">NEW-compound opt 6-31G**</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101"/>
                     <scalar dataType="xsd:string" dictRef="x:l101"/>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="39">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 R37 R38 R39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 15 15 15 17 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">13 19 14 20 16 18 17 18 16 29 30 18 37 38 8 9 10 11 21 22 12 15 13 23 16 17 14 24 14 25 26 27 28 31 32 33 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.3618 1.4258 1.363 1.4259 1.3497 1.347 1.3494 1.347 1.4162 1.015 1.0146 1.4114 1.0111 1.0106 1.4924 1.3946 1.3958 1.5149 1.0938 1.0999 1.3952 1.4938 1.3952 1.0815 1.3647 1.3653 1.3946 1.0841 1.3946 1.0888 1.0964 1.0949 1.0839 1.0957 1.0962 1.0951 1.0952 1.0951 1.0948</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="64">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">13 14 16 17 16 16 29 18 18 37 8 8 9 7 7 7 11 11 21 7 7 12 7 7 13 8 8 16 9 9 14 1 1 10 2 2 12 9 9 9 25 25 26 3 3 5 4 4 11 3 3 4 1 1 1 31 31 32 2 2 2 34 34 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">19 20 18 18 29 30 30 37 38 38 9 10 10 11 21 22 21 22 22 12 15 15 13 23 23 16 17 17 14 24 24 10 14 14 12 13 13 25 26 27 26 27 27 5 11 11 11 28 28 4 6 6 31 32 33 32 33 33 34 35 36 35 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="64">117.093 117.028 114.993 114.9948 114.9625 113.6334 113.0149 119.4371 119.4717 121.0912 120.9974 119.0254 119.9771 113.8592 114.3386 107.4968 109.2092 108.551 102.6297 120.0463 120.9561 118.9977 119.9766 117.68 122.3188 122.5569 119.7582 117.6847 119.952 117.0193 123.0285 119.383 120.6261 119.9909 119.4302 120.5127 120.0571 112.0715 111.0034 111.3317 106.2885 110.3796 105.4485 118.0356 122.7209 119.2434 122.7197 114.5626 122.7116 126.8868 116.558 116.5552 111.6559 111.6969 107.1002 112.4309 106.7661 106.793 111.6506 111.6619 107.0687 112.4507 106.7618 106.8513</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="76">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">19 19 13 13 13 20 20 14 14 14 18 18 16 16 18 18 17 17 29 29 30 30 37 37 38 38 9 9 9 10 10 10 8 8 10 10 8 8 9 9 7 7 21 21 22 22 7 7 15 15 7 7 7 12 12 12 7 7 23 23 8 8 17 17 8 8 16 16 9 9 24 24 1 1 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">13 13 19 19 19 14 14 20 20 20 16 16 18 18 17 17 18 18 16 16 16 16 18 18 18 18 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 15 15 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="76">10 14 31 32 33 12 13 34 35 36 5 11 4 6 11 28 3 6 3 11 3 11 3 4 3 4 11 21 22 11 21 22 12 15 12 15 13 23 13 23 16 17 16 17 16 17 14 24 14 24 25 26 27 25 26 27 1 14 1 14 3 5 3 5 4 28 4 28 2 13 2 13 2 12 2 12</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="76">-0.059 179.9944 63.9234 -62.9346 -179.5329 0.0749 179.9781 63.4453 -63.4072 179.9621 -179.9464 -0.0185 -0.0738 179.9964 -0.007 -179.1316 0.0861 -179.9841 -120.169 59.9004 107.4204 -72.5102 -0.0342 -179.9715 179.9654 0.0281 -120.0374 6.4691 119.6857 60.0224 -173.4711 -60.2545 -179.9393 0.0804 0.0004 -179.98 179.9405 1.7021 -0.0004 -178.2387 90.0533 -90.0596 -39.0935 140.7937 -150.2645 29.6226 -0.0204 -179.8504 179.9603 0.1303 70.4126 -170.9105 -53.7652 -109.5679 9.1089 126.2542 -179.9265 0.0204 -1.7725 178.1744 179.9763 -0.0965 0.0869 -179.9859 -179.9659 -0.9122 -0.0732 178.9805 179.9442 0.0405 -0.2365 179.8599 0.0031 179.9057 -179.9432 -0.0405</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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 cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="9">Step number 32 out of a maximum of 189</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="108">0.00113 0.00175 0.00712 0.01000 0.01089 0.01303 0.01345 0.01493 0.01567 0.01624 0.01692 0.01773 0.02100 0.02125 0.02153 0.02155 0.02157 0.02164 0.02170 0.02177 0.02205 0.02384 0.02444 0.02590 0.02680 0.03606 0.04679 0.05064 0.06490 0.07102 0.07189 0.09931 0.09997 0.10434 0.10607 0.10609 0.13620 0.14342 0.15101 0.15458 0.15909 0.15953 0.15994 0.15999 0.16000 0.16000 0.16004 0.16007 0.16029 0.16047 0.16077 0.16286 0.16588 0.21074 0.22223 0.23023 0.23401 0.23972 0.24137 0.24579 0.24982 0.25001 0.25037 0.25055 0.25235 0.25704 0.26277 0.28227 0.30714 0.32550 0.33369 0.33571 0.33837 0.34059 0.34096 0.34150 0.34195 0.34214 0.34226 0.34229 0.34256 0.34524 0.35027 0.35478 0.35602 0.35985 0.39954 0.41256 0.41604 0.42327 0.42509 0.43138 0.44848 0.45082 0.45625 0.45838 0.46443 0.46592 0.46722 0.49399 0.50590 0.52370 0.52768 0.53457 0.53767 0.55812 0.56398 0.64426</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-2.02087202e-11</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="179">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 R37 R38 R39 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="179">2.58329 2.69124 2.58163 2.69175 2.53447 2.54122 2.53942 2.54199 2.58447 1.90922 1.91007 2.59442 1.90772 1.90771 2.88911 2.65309 2.65883 2.85338 2.07184 2.07634 2.65912 2.86050 2.62895 2.04712 2.68831 2.61865 2.63078 2.04818 2.67402 2.07212 2.06528 2.07132 2.06050 2.07211 2.07204 2.06083 2.07195 2.07198 2.06076 2.05607 2.05736 2.03925 2.00237 2.05704 2.01552 2.01272 2.02575 2.02023 2.02081 2.11446 2.08841 2.07953 2.02683 1.89999 1.90376 1.89914 1.88680 1.83810 2.07347 2.13360 2.07602 2.12719 2.06737 2.08862 2.14017 2.14311 1.99871 2.13002 2.06711 2.08606 2.18279 2.02187 2.07852 2.18330 2.02226 2.07763 1.95725 1.93272 1.95312 1.87474 1.86429 1.87750 2.03614 2.13167 2.11454 2.18370 2.02108 2.07837 2.21067 2.03233 2.03943 1.94727 1.94725 1.84916 1.90419 1.90737 1.90743 1.94698 1.94704 1.84894 1.90459 1.90764 1.90747 0.00193 3.14136 1.06740 -1.06751 3.14151 0.00076 -3.14019 1.06584 -1.06925 3.13998 3.09932 0.00121 0.00324 3.10154 0.00200 -3.13070 -0.00478 -3.10292 2.73127 -0.45336 0.25328 -2.93134 0.36782 -2.81270 2.82310 -0.35742 -2.62425 -0.47451 1.52257 0.56029 2.71003 -1.57608 -3.10540 0.02128 -0.00654 3.12014 3.10367 -0.03982 0.00416 -3.13933 1.16289 -2.03428 -0.98729 2.09872 -2.97502 0.11099 0.00305 -3.13858 -3.12413 0.01743 1.06809 -3.12122 -1.02660 -2.08844 0.00544 2.10005 3.14127 0.00191 0.00159 -3.13777 3.08679 -0.00939 -0.00345 -3.09963 -3.08838 0.04406 0.00177 3.13420 -3.13793 0.00300 0.00370 -3.13856 -0.00401 3.13819 3.13556 -0.00543</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="179">0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="179">0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="179">2.58329 2.69124 2.58163 2.69175 2.53448 2.54121 2.53942 2.54199 2.58447 1.90922 1.91007 2.59442 1.90772 1.90771 2.88911 2.65309 2.65883 2.85338 2.07184 2.07634 2.65912 2.86050 2.62895 2.04712 2.68831 2.61866 2.63078 2.04818 2.67402 2.07212 2.06528 2.07132 2.06050 2.07211 2.07204 2.06083 2.07195 2.07198 2.06076 2.05606 2.05736 2.03925 2.00237 2.05704 2.01552 2.01272 2.02575 2.02023 2.02081 2.11446 2.08841 2.07953 2.02683 1.89999 1.90376 1.89914 1.88680 1.83810 2.07347 2.13360 2.07602 2.12719 2.06737 2.08862 2.14017 2.14310 1.99871 2.13002 2.06711 2.08606 2.18279 2.02187 2.07852 2.18330 2.02226 2.07763 1.95725 1.93272 1.95312 1.87474 1.86429 1.87750 2.03614 2.13167 2.11455 2.18370 2.02108 2.07837 2.21067 2.03233 2.03943 1.94727 1.94725 1.84916 1.90419 1.90737 1.90743 1.94698 1.94704 1.84894 1.90459 1.90764 1.90747 0.00194 3.14136 1.06740 -1.06751 3.14150 0.00076 -3.14018 1.06583 -1.06925 3.13997 3.09932 0.00121 0.00324 3.10154 0.00200 -3.13070 -0.00478 -3.10292 2.73127 -0.45335 0.25328 -2.93134 0.36782 -2.81270 2.82310 -0.35742 -2.62424 -0.47450 1.52257 0.56030 2.71004 -1.57607 -3.10540 0.02128 -0.00654 3.12014 3.10367 -0.03982 0.00416 -3.13933 1.16289 -2.03429 -0.98730 2.09871 -2.97503 0.11098 0.00305 -3.13858 -3.12413 0.01743 1.06808 -3.12122 -1.02661 -2.08845 0.00543 2.10005 3.14127 0.00191 0.00159 -3.13777 3.08679 -0.00940 -0.00345 -3.09963 -3.08837 0.04406 0.00177 3.13420 -3.13793 0.00300 0.00370 -3.13856 -0.00400 3.13819 3.13556 -0.00543</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">0.000001 0.000000 0.000032 0.000008</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000015 0.000010 0.000060 0.000040</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.566357e-11</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="39">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 R37 R38 R39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 15 15 15 17 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">13 19 14 20 16 18 17 18 16 29 30 18 37 38 8 9 10 11 21 22 12 15 13 23 16 17 14 24 14 25 26 27 28 31 32 33 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.367 1.4241 1.3661 1.4244 1.3412 1.3448 1.3438 1.3452 1.3676 1.0103 1.0108 1.3729 1.0095 1.0095 1.5289 1.404 1.407 1.5099 1.0964 1.0988 1.4071 1.5137 1.3912 1.0833 1.4226 1.3857 1.3921 1.0838 1.415 1.0965 1.0929 1.0961 1.0904 1.0965 1.0965 1.0905 1.0964 1.0964 1.0905</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="64">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">13 14 16 17 16 16 29 18 18 37 8 8 9 7 7 7 11 11 21 7 7 12 7 7 13 8 8 16 9 9 14 1 1 10 2 2 12 9 9 9 25 25 26 3 3 5 4 4 11 3 3 4 1 1 1 31 31 32 2 2 2 34 34 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">19 20 18 18 29 30 30 37 38 38 9 10 10 11 21 22 21 22 22 12 15 15 13 23 23 16 17 17 14 24 24 10 14 14 12 13 13 25 26 27 26 27 27 5 11 11 11 28 28 4 6 6 31 32 33 32 33 33 34 35 36 35 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="64">117.8038 117.8781 116.8402 114.7272 117.8599 115.4807 115.3204 116.0668 115.7508 115.7842 121.1498 119.6571 119.148 116.1286 108.8616 109.0776 108.8129 108.1056 105.3151 118.8008 122.2465 118.9473 121.879 118.4516 119.6693 122.6226 122.7909 114.5177 122.041 118.4368 119.5222 125.0647 115.8446 119.0906 125.0936 115.8671 119.0392 112.1422 110.7369 111.9054 107.4145 106.8157 107.5727 116.662 122.1356 121.1545 125.1169 115.7994 119.0818 126.6619 116.444 116.8508 111.5705 111.569 105.9493 109.1022 109.2843 109.2879 111.554 111.5574 105.9366 109.1253 109.2999 109.2898</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="75">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="75">19 19 13 13 13 20 20 14 14 14 18 18 16 16 18 18 17 17 29 29 30 30 37 37 38 38 9 9 9 10 10 10 8 8 10 10 8 8 9 9 7 7 21 21 22 22 7 7 15 15 7 7 7 12 12 12 7 7 23 23 8 8 17 17 8 8 16 16 9 9 24 24 1 1 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="75">1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="75">13 13 19 19 19 14 14 20 20 20 16 16 18 18 17 17 18 18 16 16 16 16 18 18 18 18 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 15 15 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="75">10 14 31 32 33 12 13 34 35 36 5 11 4 6 11 28 3 6 3 11 3 11 3 4 3 4 11 21 22 11 21 22 12 15 12 15 13 23 13 23 16 17 16 17 16 17 14 24 14 24 25 26 27 25 26 27 1 14 1 14 3 5 3 5 4 28 4 28 2 13 2 13 2 12 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="75">0.1106 179.9864 61.1577 -61.1639 179.9951 0.0433 -179.9197 61.068 -61.2633 179.9074 177.5778 0.0693 0.1858 177.7052 0.1146 -179.376 -0.2738 -177.7843 156.49 -25.9754 14.5121 -167.9533 21.0745 -161.1557 161.7518 -20.4785 -150.3583 -27.1872 87.2368 32.1024 155.2735 -90.3025 -177.9263 1.219 -0.3747 178.7706 177.8271 -2.2815 0.2384 -179.8702 66.6288 -116.5557 -56.5676 120.2478 -170.4562 6.3593 0.1746 -179.8272 -178.9993 0.9988 61.197 -178.8325 -58.8199 -119.6589 0.3116 120.3242 179.9814 0.1092 0.0912 -179.7809 176.8601 -0.538 -0.1977 -177.5958 -176.9509 2.5242 0.1014 179.5765 -179.79 0.1719 0.2118 -179.8263 -0.2295 179.8052 179.6542</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="75">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O" id="a1" x3="2.5070" y3="2.4370" z3="-0.0450">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="4.2610" y3="0.4490" z3="-0.8830">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a3" x3="-3.5770" y3="-0.6070" z3="-0.9740">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a4" x3="-3.4480" y3="1.3970" z3="0.3580">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="-2.0250" y3="-2.3680" z3="-0.6360">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="-5.1000" y3="1.1500" z3="-1.2900">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="0.6180" y3="-0.5670" z3="0.8320">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-0.6950" y3="-0.9120" z3="1.4520">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="1.4980" y3="-1.5640" z3="0.4120">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="0.9610" y3="0.7770" z3="0.6760">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-1.8910" y3="-0.3750" z3="0.6930">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="2.7210" y3="-1.2190" z3="-0.1640">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="2.1840" y3="1.1220" z3="0.1000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="3.0630" y3="0.1240" z3="-0.3200">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="1.1530" y3="-3.0090" z3="0.5680">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="-2.5110" y3="-1.0820" z3="-0.2960">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="-2.3860" y3="0.8610" z3="0.9950">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="-3.9870" y3="0.6210" z3="-0.6020">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="1.5530" y3="3.3940" z3="0.4100">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="5.1020" y3="-0.6300" z3="-1.2850">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-0.8380" y3="-1.9800" z3="1.6400">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-0.7040" y3="-0.4860" z3="2.4660">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="0.2640" y3="1.5190" z3="1.0410">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="3.3660" y3="-2.0330" z3="-0.4750">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="0.3570" y3="-3.3150" z3="-0.1090">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a26" x3="2.0150" y3="-3.6460" z3="0.3370">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="0.8850" y3="-3.2450" z3="1.6030">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="-1.9670" y3="1.4850" z3="1.7760">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a29" x3="-2.0360" y3="-3.0440" z3="0.1210">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="-1.1440" y3="-2.3500" z3="-1.1390">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="1.4000" y3="3.3290" z3="1.4930">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="0.6130" y3="3.3270" z3="-0.1500">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="1.9710" y3="4.3860" z3="0.2090">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="4.6400" y3="-1.2290" z3="-2.0770">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="5.4160" y3="-1.2380" z3="-0.4300">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="6.0090" y3="-0.1890" z3="-1.7110">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="-5.5390" y3="0.6040" z3="-2.0190">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="-5.4450" y3="2.0680" z3="-1.0460">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C14H18N4O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">256.17539999999985</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/14C.4N.2O.18H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;3;4;5;6;1;2;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nO0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.507,2.437,-.045;4.261,.449,-.883;-3.577,-.607,-.974;-3.448,1.397,.358;-2.025,-2.368,-.636;-5.1,1.15,-1.29;.618,-.567,.832;-.695,-.912,1.452;1.498,-1.564,.412;.961,.777,.676;-1.891,-.375,.693;2.721,-1.219,-.164;2.184,1.122,.1;3.063,.124,-.32;1.153,-3.009,.568;-2.511,-1.082,-.296;-2.386,.861,.995;-3.987,.621,-.602;1.553,3.394,.41;5.102,-.63,-1.285;-.838,-1.98,1.64;-.704,-.486,2.466;.264,1.519,1.041;3.366,-2.033,-.475;.357,-3.315,-.109;2.015,-3.646,.337;.885,-3.245,1.603;-1.967,1.485,1.776;-2.036,-3.044,.121;-1.144,-2.35,-1.139;1.4,3.329,1.493;.613,3.327,-.15;1.971,4.386,.209;4.64,-1.229,-2.077;5.416,-1.238,-.43;6.009,-.189,-1.711;-5.539,.604,-2.019;-5.445,2.068,-1.046;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 2.780450 0.000000 6.866151 7.909340 0.000000 6.058550 7.865587 2.409747 0.000000 6.631465 6.892771 2.371512 4.145864 0.000000 7.814912 9.396030 2.346579 2.346490 4.718015 0.000000 3.655334 4.152702 4.567413 4.540300 3.519101 6.336126 0.000000 4.869252 5.645040 3.779474 3.755972 2.872034 5.583407 1.492446 0.000000 4.151497 3.655593 5.347193 5.764838 3.762479 7.334590 1.394564 2.513156 0.000000 2.380243 3.664432 5.023087 4.463721 4.530846 6.382790 1.395823 2.489424 2.416267 0.000000 5.272039 6.403894 2.382291 2.382532 2.399218 4.068857 2.520172 1.514882 3.602500 3.075922 0.000000 3.664191 2.381341 6.379298 6.721049 4.905864 8.249126 2.416553 3.791406 1.395181 2.790558 4.766270 0.000000 1.361829 2.394399 6.109995 5.644609 5.517017 7.415493 2.416796 3.775407 2.789720 1.395181 4.381585 2.416267 0.000000 2.394730 1.363011 6.712055 6.668833 5.674299 8.284211 2.789733 4.282037 2.415449 2.415953 5.081071 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0.000000 6.114808 4.827208 6.498054 7.434827 4.347599 8.733383 3.417144 4.007753 2.146541 4.559470 5.107153 2.576774 4.776877 3.967726 1.096437 5.240178 6.333626 7.423814 7.055521 4.610500 3.551475 4.680940 5.498986 2.255286 1.748554 0.000000 6.134485 5.587773 5.788732 6.470941 3.774964 7.969046 2.799538 2.821718 2.149421 4.128146 4.095263 3.255436 4.797614 4.448795 1.094872 4.451695 5.284727 6.598815 6.778333 5.741242 2.137831 3.298753 4.837063 3.455776 1.792938 1.743691 0.000000 4.923314 6.850661 3.811963 2.052274 4.546066 4.396393 3.432793 2.732868 4.812808 3.206937 2.153663 5.749136 4.491274 5.616621 5.602651 3.343443 1.083927 3.237558 4.230914 7.988348 3.646829 2.440514 2.349200 6.773789 5.656342 6.652383 5.526005 0.000000 7.120939 7.270576 3.084262 4.666090 1.014961 5.382254 3.699293 2.848731 3.842426 4.887747 2.733454 5.103028 5.929958 6.019178 3.220366 2.061300 4.016889 4.214422 7.376468 7.665199 2.207863 3.717070 5.192049 5.528014 2.419254 4.101178 3.281610 4.822409 0.000000 6.118987 6.092123 2.997459 4.646443 1.014640 5.284197 3.188820 2.997120 3.162841 4.183704 2.795507 4.143430 4.966436 4.948766 2.936722 2.046256 4.050561 4.147030 6.531979 6.480141 2.820173 4.082171 4.658758 4.569626 2.060370 3.719875 3.526532 4.886899 1.692602 0.000000 2.094411 4.703732 6.807989 5.340782 6.979905 7.398860 4.028307 4.730411 5.011947 2.715311 5.018994 5.017469 2.725060 4.040367 6.409905 6.160630 4.546738 6.382951 1.095684 6.090630 5.763309 4.464053 2.184239 6.040631 6.913537 7.096843 6.595059 3.849300 7.369098 6.756508 0.000000 2.095319 4.704049 5.806155 4.524896 6.295098 6.219107 4.015916 4.716608 5.002095 2.702939 4.548128 5.010986 2.718927 4.036163 6.399377 5.405550 4.047985 5.356000 1.096216 6.090747 5.785650 4.808005 2.192977 6.034421 6.647058 7.129201 6.807215 3.709291 6.905091 6.024409 1.821763 0.000000 2.037256 4.683645 7.557105 6.190467 7.892943 7.919453 5.172132 6.059819 5.972222 3.776648 6.149506 5.667244 3.272758 4.431360 7.448760 7.088185 5.659229 7.094414 1.095075 6.098808 7.103816 5.998838 3.438861 6.604350 7.874739 8.033140 7.832930 5.136062 8.442079 7.542813 1.758393 1.759126 0.000000 4.703006 2.094030 8.313999 8.845386 6.913467 10.057167 5.007695 6.404417 4.022376 5.013790 7.145361 2.709655 4.037136 2.721137 4.724785 7.370914 7.947953 8.945572 6.089899 1.095221 6.662475 7.053314 6.035131 2.199067 5.154465 4.308121 5.630869 8.115655 7.259091 5.965831 6.634596 6.378651 6.624016 0.000000 4.702779 2.094088 9.031509 9.280876 7.529131 10.817967 5.006365 6.402540 4.020692 5.013032 7.442993 2.708162 4.036871 2.720984 4.722882 7.929667 8.204123 9.586547 6.089646 1.095119 6.629327 6.812248 6.025612 2.199216 5.478180 4.237163 5.356407 8.172506 7.687493 6.691250 6.378375 6.632227 6.626139 1.820677 0.000000 4.683528 2.036696 9.623372 9.809740 8.393380 11.197323 5.972656 7.447880 5.171738 5.666854 8.259771 3.776911 4.430470 3.272883 6.060279 8.682746 8.882621 10.089896 6.098563 1.094809 7.830600 7.912010 6.595134 3.451591 6.654576 5.665438 6.824742 8.864424 8.730938 7.494165 6.624562 6.626899 6.397067 1.757759 1.758696 0.000000 8.484968 9.866839 2.531401 3.263627 4.805587 1.011078 6.885353 6.149019 7.754312 7.038676 4.649870 8.659789 8.025161 8.781310 8.033007 3.870415 4.369400 2.101638 7.998788 10.737430 6.493438 6.684351 6.623869 9.414708 7.332767 8.981990 8.318742 5.285581 5.491677 5.368104 8.240721 6.982478 8.698713 10.342886 11.221850 11.579293 0.000000 8.023245 9.841451 3.263469 2.531692 5.616280 1.010586 6.872414 6.138640 7.970096 6.757870 4.650085 8.846799 7.772379 8.757413 8.480243 4.369594 3.870402 2.101597 7.269815 10.889239 6.695174 6.429163 6.103249 9.735397 7.969809 9.498110 8.678368 4.516642 6.254256 6.166520 7.408824 6.251981 7.870528 10.660225 11.369715 11.693177 1.760358 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.5711797 0.1972562 0.1637490</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="68">-14.32249 -10.29087 -10.26190 -10.24521 -10.24449 -10.23589 -10.23541 -10.23082 -10.18967 -10.18925 -10.18644 -10.18586 -10.18236 -10.18143 -10.17710 -1.07108 -1.05493 -0.99520 -0.91785 -0.88565 -0.86127 -0.85333 -0.80160 -0.77664 -0.75131 -0.71699 -0.71116 -0.68738 -0.65375 -0.64947 -0.62082 -0.60070 -0.56828 -0.54525 -0.53370 -0.53248 -0.50827 -0.50561 -0.49192 -0.48531 -0.47421 -0.46163 -0.45401 -0.45113 -0.44145 -0.43788 -0.43026 -0.42415 -0.41840 -0.41502 -0.40944 -0.39081 -0.38197 -0.37288 -0.36424 -0.35148 -0.33092 -0.32544 -0.32173 -0.31487 -0.31195 -0.30558 -0.29895 -0.25770 -0.24855 -0.23588 -0.22242 -0.20043</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="317">-0.03741 -0.00030 0.00581 0.02186 0.07571 0.08146 0.10009 0.10420 0.11551 0.12163 0.12950 0.13357 0.14625 0.15255 0.15326 0.15506 0.15833 0.15940 0.16460 0.17483 0.17634 0.18071 0.19009 0.20551 0.21658 0.23630 0.24662 0.25604 0.25684 0.26701 0.27469 0.29647 0.30216 0.31316 0.33547 0.33740 0.35413 0.37349 0.38088 0.40088 0.40683 0.43194 0.47874 0.49682 0.50286 0.50827 0.51052 0.51961 0.52479 0.53802 0.54313 0.54778 0.55791 0.56399 0.57225 0.57534 0.57610 0.58602 0.59258 0.59810 0.60449 0.61079 0.61993 0.62735 0.63435 0.63973 0.64925 0.66138 0.66744 0.67745 0.68366 0.69065 0.69666 0.71432 0.71995 0.73106 0.73742 0.74593 0.76868 0.77816 0.77996 0.78778 0.79349 0.80258 0.81050 0.81877 0.82656 0.83556 0.84162 0.84466 0.84884 0.85335 0.86694 0.86902 0.87295 0.88030 0.88695 0.89805 0.90571 0.91502 0.92428 0.93140 0.93186 0.95137 0.95754 0.96598 0.97249 0.98565 0.99610 1.01074 1.01513 1.01942 1.04136 1.05495 1.06693 1.07877 1.08622 1.09029 1.11378 1.12486 1.14399 1.17453 1.20792 1.22140 1.23521 1.23775 1.24993 1.25547 1.27339 1.28111 1.29859 1.30710 1.32249 1.32316 1.32661 1.34199 1.35221 1.37068 1.38524 1.40042 1.41844 1.42340 1.43735 1.44549 1.45695 1.47938 1.48303 1.50200 1.50984 1.52517 1.56290 1.61239 1.62721 1.64682 1.67040 1.68450 1.71381 1.72971 1.74051 1.74358 1.75932 1.77864 1.78254 1.79606 1.79921 1.81820 1.83589 1.84654 1.85447 1.86202 1.86737 1.87790 1.89359 1.89535 1.89963 1.90322 1.90638 1.93251 1.94052 1.97430 1.97648 1.98476 1.99367 2.00178 2.00447 2.01165 2.02923 2.03295 2.05427 2.05512 2.05887 2.06211 2.06641 2.07329 2.07442 2.08794 2.10535 2.11982 2.12047 2.12592 2.13614 2.15229 2.15709 2.16841 2.17797 2.18774 2.23423 2.23925 2.24698 2.25830 2.27919 2.28800 2.28915 2.29963 2.31923 2.32760 2.33661 2.34421 2.35324 2.36424 2.38908 2.40855 2.41392 2.44558 2.45819 2.46171 2.48293 2.49072 2.50098 2.52044 2.53443 2.53886 2.55509 2.56457 2.57603 2.58699 2.58888 2.60448 2.61153 2.61971 2.62283 2.63465 2.64025 2.65471 2.66364 2.66856 2.69700 2.70368 2.71216 2.72795 2.73430 2.73595 2.74786 2.76395 2.77342 2.79406 2.80855 2.82975 2.84248 2.84344 2.85049 2.85328 2.85827 2.87137 2.88167 2.89361 2.90918 2.95207 2.97442 2.99793 3.01922 3.09106 3.10169 3.11390 3.13839 3.18721 3.19034 3.22868 3.23508 3.25297 3.27300 3.30917 3.32054 3.36898 3.40031 3.40339 3.40992 3.43790 3.45086 3.46465 3.47516 3.48422 3.49567 3.54312 3.58236 3.61821 3.73319 3.99261 4.01228 4.11123 4.12353 4.14262 4.16616 4.19762 4.29296 4.32797 4.35919 4.36293 4.41860 4.42664 4.46476 4.48753 4.53915 4.61725 4.73216 4.76965 5.05528</array>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.1169 -1.4865 1.4982</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.3878</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-112.6603 -104.9168 -113.6125</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-16.3338 -2.0022 -1.4154</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.2638 5.4797 -3.2160 -16.3338 -2.0022 -1.4154</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-17.5197 25.6457 -1.8070 4.1458 -7.6028 -54.7471 -8.6726 8.1737 14.9802 38.8457</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5130.6333 -1799.8940 -585.0272 -434.7746 135.5208 37.9180 -23.1487 16.2097 -4.8717 -1326.2702 -1008.0286 -431.2146 -68.2009 1.0243 -18.3425</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="2.543085" y3="2.350649" z3="-0.13052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="4.255616" y3="0.512765" z3="-0.826704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a3" x3="-3.704516" y3="-0.519035" z3="-0.959745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a4" x3="-3.506163" y3="1.421003" z3="0.44798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="-2.294844" y3="-2.363437" z3="-0.825157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="-5.149065" y3="1.274848" z3="-1.172853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="0.590501" y3="-0.681137" z3="0.839005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-0.766401" y3="-0.991098" z3="1.451872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="1.521403" y3="-1.673282" z3="0.474682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="0.931807" y3="0.667841" z3="0.646321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-1.970462" y3="-0.425491" z3="0.698771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="2.748594" y3="-1.280868" z3="-0.085908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="2.156101" y3="1.051965" z3="0.087201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="3.075162" y3="0.064951" z3="-0.287126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="1.275869" y3="-3.15088" z3="0.680831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="-2.652461" y3="-1.076774" z3="-0.339352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="-2.460275" y3="0.828841" z3="1.045946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="-4.0733" y3="0.702987" z3="-0.535488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="1.670005" y3="3.418121" z3="0.218917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="5.248265" y3="-0.423193" z3="-1.230581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-0.902602" y3="-2.057082" z3="1.633362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-0.794277" y3="-0.549464" z3="2.459204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="0.218741" y3="1.414104" z3="0.961246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="3.439645" y3="-2.066726" z3="-0.354928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="0.511493" y3="-3.549776" z3="0.012471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a26" x3="2.188015" y3="-3.724169" z3="0.482869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="0.994144" y3="-3.381739" z3="1.712951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="-2.014995" y3="1.406662" z3="1.852183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a29" x3="-2.298027" y3="-3.085373" z3="-0.116695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="-1.434179" y3="-2.36386" z3="-1.356908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="1.476338" y3="3.447341" z3="1.296572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="0.73402" y3="3.378465" z3="-0.34873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="2.194331" y3="4.337247" z3="-0.055669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="4.888505" y3="-1.07348" z3="-2.034905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="5.618691" y3="-1.011269" z3="-0.384376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="6.079115" y3="0.1703" z3="-1.621104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="-5.609389" y3="0.77446" z3="-1.914971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="-5.464488" y3="2.187582" z3="-0.889663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C14H18N4O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">256.17539999999985</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/14C.4N.2O.18H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;3;4;5;6;1;2;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nO0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5431,2.3506,-.1305;4.2556,.5128,-.8267;-3.7045,-.519,-.9597;-3.5062,1.421,.448;-2.2948,-2.3634,-.8252;-5.1491,1.2748,-1.1729;.5905,-.6811,.839;-.7664,-.9911,1.4519;1.5214,-1.6733,.4747;.9318,.6678,.6463;-1.9705,-.4255,.6988;2.7486,-1.2809,-.0859;2.1561,1.052,.0872;3.0752,.065,-.2871;1.2759,-3.1509,.6808;-2.6525,-1.0768,-.3394;-2.4603,.8288,1.0459;-4.0733,.703,-.5355;1.67,3.4181,.2189;5.2483,-.4232,-1.2306;-.9026,-2.0571,1.6334;-.7943,-.5495,2.4592;.2187,1.4141,.9612;3.4396,-2.0667,-.3549;.5115,-3.5498,.0125;2.188,-3.7242,.4829;.9941,-3.3817,1.713;-2.015,1.4067,1.8522;-2.298,-3.0854,-.1167;-1.4342,-2.3639,-1.3569;1.4763,3.4473,1.2966;.734,3.3785,-.3487;2.1943,4.3372,-.0557;4.8885,-1.0735,-2.0349;5.6187,-1.0113,-.3844;6.0791,.1703,-1.6211;-5.6094,.7745,-1.915;-5.4645,2.1876,-.8897;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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7.042005 8.894208 9.112582 7.933558 6.359040 6.362491 5.908094 1.770811 1.771325 0.000000 8.493024 9.928299 2.492815 3.228795 4.692579 1.006491 6.938427 6.156895 7.908860 7.025583 4.638245 8.799188 8.024247 8.864237 8.339859 3.827932 4.322835 2.065829 8.033181 10.944926 6.539277 6.638635 6.530610 9.612028 7.738168 9.315943 8.604792 5.245073 5.394184 5.252891 8.225924 7.033689 8.777727 10.659974 11.471762 11.707796 0.000000 8.045130 9.863539 3.229272 2.492383 5.546403 1.006366 6.919590 6.136678 8.097554 6.751404 4.643220 8.951585 7.766420 8.820104 8.740598 4.343542 3.823357 2.065155 7.324218 11.031566 6.722622 6.365313 6.026876 9.882746 8.333276 9.766957 8.916550 4.475104 6.199033 6.097323 7.385234 6.335007 7.998382 10.914696 11.546637 11.741346 1.751904 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.5608724 0.1893684 0.1571665</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O" id="a1" x3="2.597332" y3="2.35223" z3="-0.154557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="4.253375" y3="0.483294" z3="-0.863349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a3" x3="-3.620863" y3="-0.506473" z3="-1.004262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a4" x3="-3.655929" y3="1.340856" z3="0.533191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="-2.073778" y3="-2.246124" z3="-0.93302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="-5.181134" y3="1.173439" z3="-1.182828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="0.593619" y3="-0.632206" z3="0.858886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-0.764465" y3="-0.933682" z3="1.496136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="1.496529" y3="-1.645685" z3="0.488463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="0.961027" y3="0.710922" z3="0.65043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-1.97485" y3="-0.394678" z3="0.744669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="2.726173" y3="-1.275934" z3="-0.091171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="2.178749" y3="1.070259" z3="0.078048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="3.079894" y3="0.05459" z3="-0.305794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="1.208584" y3="-3.120344" z3="0.703163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="-2.559918" y3="-1.026077" z3="-0.37696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="-2.601218" y3="0.793247" z3="1.144879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="-4.114722" y3="0.65505" z3="-0.530834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="1.722067" y3="3.40873" z3="0.214202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="5.192828" y3="-0.505296" z3="-1.262585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-0.867176" y3="-2.013522" z3="1.61515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-0.799012" y3="-0.519284" z3="2.513343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="0.274609" y3="1.494015" z3="0.947913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="3.418127" y3="-2.059569" z3="-0.375842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="0.398641" y3="-3.485948" z3="0.061668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a26" x3="2.094058" y3="-3.722447" z3="0.479477">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                              </property>
                           </atom>
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                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="-1.1813" y3="-2.113323" z3="-1.393847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="1.5257" y3="3.411829" z3="1.292717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="0.770553" y3="3.350511" z3="-0.326841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="2.237671" y3="4.330473" z3="-0.060679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="4.779078" y3="-1.166238" z3="-2.033069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="5.52964" y3="-1.107962" z3="-0.411131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="6.041975" y3="0.04228" z3="-1.675181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="-5.5603" y3="0.693051" z3="-1.979669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="-5.587554" y3="2.035539" z3="-0.864523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C14H18N4O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">256.17539999999985</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/14C.4N.2O.18H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;3;4;5;6;1;2;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nO0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5973,2.3522,-.1546;4.2534,.4833,-.8633;-3.6209,-.5065,-1.0043;-3.6559,1.3409,.5332;-2.0738,-2.2461,-.933;-5.1811,1.1734,-1.1828;.5936,-.6322,.8589;-.7645,-.9337,1.4961;1.4965,-1.6457,.4885;.961,.7109,.6504;-1.9748,-.3947,.7447;2.7262,-1.2759,-.0912;2.1787,1.0703,.078;3.0799,.0546,-.3058;1.2086,-3.1203,.7032;-2.5599,-1.0261,-.377;-2.6012,.7932,1.1449;-4.1147,.6551,-.5308;1.7221,3.4087,.2142;5.1928,-.5053,-1.2626;-.8672,-2.0135,1.6152;-.799,-.5193,2.5133;.2746,1.494,.9479;3.4181,-2.0596,-.3758;.3986,-3.4859,.0617;2.0941,-3.7224,.4795;.923,-3.3402,1.7372;-2.236,1.3334,2.0182;-1.961,-2.9568,-.2205;-1.1813,-2.1133,-1.3938;1.5257,3.4118,1.2927;.7706,3.3505,-.3268;2.2377,4.3305,-.0607;4.7791,-1.1662,-2.0331;5.5296,-1.108,-.4111;6.042,.0423,-1.6752;-5.5603,.6931,-1.9797;-5.5876,2.0355,-.8645;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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7.020627 9.155983 8.669397 7.543307 6.368597 6.367913 5.955497 1.784239 1.784200 0.000000 8.522376 9.879190 2.480261 3.218811 4.678681 1.004737 6.905391 6.142273 7.833275 7.031747 4.632561 8.724045 8.016818 8.823970 8.219328 3.811348 4.304533 2.047014 8.075943 10.843432 6.501821 6.657837 6.577115 9.526875 7.559105 9.172416 8.492025 5.238693 5.419483 5.233982 8.265087 7.062127 8.815992 10.505358 11.344194 11.624501 0.000000 8.221722 9.962597 3.217021 2.483417 5.539310 1.004844 6.949382 6.136055 8.097296 6.850811 4.641883 8.982315 7.882618 8.908478 8.673422 4.333335 3.807780 2.046053 7.515308 11.082912 6.695196 6.392749 6.159799 9.905100 8.196290 9.693704 8.834808 4.476154 6.204022 6.075222 7.559513 6.514889 8.194329 10.912558 11.561970 11.826927 1.745443 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.5676762 0.1883702 0.1585309</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O" id="a1" x3="2.488001" y3="2.314303" z3="-0.247423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="4.210511" y3="0.46315" z3="-0.881279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a3" x3="-3.534259" y3="-0.359466" z3="-1.051495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a4" x3="-3.667408" y3="1.3100" z3="0.672627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="-1.961914" y3="-2.080339" z3="-1.090194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="-5.113934" y3="1.317075" z3="-1.127352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="0.578522" y3="-0.691828" z3="0.855607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-0.774184" y3="-1.00402" z3="1.496435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="1.512717" y3="-1.689155" z3="0.532942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="0.901849" y3="0.654162" z3="0.602506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-1.967027" y3="-0.412345" z3="0.771039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="2.734431" y3="-1.305159" z3="-0.053136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="2.109236" y3="1.029677" z3="0.027059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="3.047271" y3="0.023803" z3="-0.315323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="1.281233" y3="-3.160963" z3="0.814411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="-2.494213" y3="-0.924749" z3="-0.436755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="-2.631231" y3="0.715511" z3="1.266019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="-4.072428" y3="0.740407" z3="-0.482328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="1.572363" y3="3.354902" z3="0.077282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="5.181446" y3="-0.51614" z3="-1.236061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-0.88837" y3="-2.087028" z3="1.580219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-0.789054" y3="-0.613953" z3="2.521608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="0.180546" y3="1.423485" z3="0.856392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="3.456332" y3="-2.075329" z3="-0.301437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="0.47337" y3="-3.578417" z3="0.20153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a26" x3="2.18367" y3="-3.738663" z3="0.60008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="1.011718" y3="-3.34541" z3="1.859678">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a29" x3="-1.779561" y3="-2.809279" z3="-0.405628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="-1.06255" y3="-1.858839" z3="-1.510677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="1.357713" y3="3.382805" z3="1.152514">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="0.626734" y3="3.24501" z3="-0.467198">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="4.789015" y3="-1.22311" z3="-1.976982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="5.525018" y3="-1.079232" z3="-0.359906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="6.019433" y3="0.033157" z3="-1.666058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="-5.449461" y3="0.924704" z3="-1.99026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="-5.551051" y3="2.136117" z3="-0.740656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C14H18N4O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">256.17539999999985</scalar>
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.5694866 0.1916948 0.1620600</array>
                  </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>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="-1.760391" y3="-1.81675" z3="-1.258289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                        <bondArray/>
                        <formula concise="C14H18N4O2"/>
                        <property dictRef="cml:molmass">
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                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
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                  </module>
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                  </module>
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                  </module>
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                  </module>
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                  </module>
               </module>
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                  </module>
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                  </module>
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                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.6210467 0.1852570 0.1596020</array>
                  </module>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
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                     <array dataType="xsd:integer" dictRef="x:elementType" size="38">8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012979149 0.007566434 -0.005874825</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006288659 0.013840081 -0.002933828</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009157830 -0.003326643 0.006006411</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005497852 -0.002814333 0.002833105</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015520785 -0.009315149 -0.018374911</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027638559 -0.013809818 0.016678060</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005140669 -0.005223917 -0.005105657</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015603116 0.000390728 0.019019040</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000296306 -0.002013022 -0.001046656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004591865 -0.015966005 0.000208386</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028764545 -0.000620538 0.030717534</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013294859 0.003039251 0.006284014</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022453667 0.017740921 0.010549366</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017286909 -0.023767172 -0.008699225</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011228835 -0.012967476 0.003375165</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016344458 -0.012927976 -0.022949019</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030217366 0.027749976 -0.007123299</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029847867 0.015511909 -0.019174266</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007076773 0.010610144 -0.003655799</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009627282 0.008080219 -0.004664495</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004889244 0.001933131 -0.005295664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002830901 0.003241925 -0.001056922</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003426225 0.001492818 -0.002757636</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001104019 0.005313378 -0.000280162</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003627945 -0.002862580 0.002609534</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000248187 0.001637767 -0.001102208</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004504967 -0.002017388 -0.001966387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002747861 -0.000366443 0.002994722</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004913817 0.004320009 -0.001257695</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001337004 -0.001175257 0.004272056</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004074104 -0.002871054 -0.001075762</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001327037 -0.002935530 0.003994254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003415050 -0.003554558 -0.001609385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001631580 -0.003296384 0.003593021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003750129 -0.003260419 -0.001028213</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002900844 0.003895543 0.001485660</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001957831 0.003079547 0.003702197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001485534 -0.004352118 -0.001290508</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.030717534</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010571249</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">4</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-913.834904990</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT49825.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2025-11-21T10:17:31.000</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="38">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="38">-0.545762 -0.545408 -0.531987 -0.513421 -0.707729 -0.651862 0.089993 -0.333611 0.058968 -0.190259 0.140513 -0.199899 0.323533 0.324356 -0.394396 0.361473 0.060933 0.605830 -0.088747 -0.087759 0.106958 0.121774 0.102542 0.108706 0.110240 0.111534 0.127867 0.120031 0.284599 0.287934 0.126751 0.126890 0.128396 0.126435 0.126419 0.128184 0.290058 0.289924</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                  </module>
               </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="38">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="38">-0.539906 -0.539067 -0.575167 -0.533086 -0.650728 -0.638226 0.025062 -0.306025 0.065985 -0.176496 0.073909 -0.193238 0.312020 0.320698 -0.391379 0.451030 0.046746 0.596964 -0.088919 -0.089243 0.121017 0.130186 0.100850 0.101389 0.127540 0.115583 0.126934 0.103577 0.289036 0.285872 0.123445 0.123572 0.131380 0.123822 0.123845 0.132024 0.284453 0.284539</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </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">1.3701 -2.6961 -0.9682</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.1755</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-104.9449 -109.1451 -113.2507</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-9.5934 4.2536 -0.3874</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.1687 -0.0315 -4.1372 -9.5934 4.2536 -0.3874</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-20.0973 21.3435 -21.6055 16.9790 -23.9962 -46.6210 -6.9622 -6.9898 -5.9521 12.4862</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4946.8858 -1679.1114 -645.9588 -116.8081 221.8649 329.1043 114.5190 145.5183 152.8276 -1354.9241 -1183.2281 -413.6850 32.3899 42.7037 116.2167</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">-913.834905</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.779E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.259E-7</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.0993135,-0.0234237,-3.0758898,-7.1324805,3.162483,-0.2880381</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H18N4O2)]</scalar>
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3" units="nonsi:debye">0.5390355 -1.0607408 -0.3809312</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O" id="a1" x3="2.42125342" y3="2.14034042" z3="-0.56906353">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000000339 -0.000000250 -0.000000310</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000000222 0.000000181 0.000000204</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000001068 0.000001268 0.000000493</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000000401 -0.000000053 0.000000153</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000000327 0.000000718 -0.000000111</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000000273 0.000000780 -0.000000131</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000000162 -0.000000544 0.000000065</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000000361 -0.000000014 0.000000438</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000000275 0.000000076 0.000000123</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000000349 0.000000238 -0.000000314</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000000019 -0.000000081 -0.000001522</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000000115 0.000000209 -0.000000065</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000000510 0.000000123 0.000000218</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000000032 -0.000000873 -0.000000019</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000000083 -0.000000167 0.000000068</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000001130 -0.000000924 0.000000876</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000000800 0.000001450 0.000000329</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000001414 -0.000001365 -0.000000425</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000000051 0.000000114 0.000000032</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000000054 -0.000000412 -0.000000206</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000000214 0.000000023 -0.000000017</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000000095 0.000000137 -0.000000053</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000000064 0.000000031 0.000000027</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000000120 -0.000000188 0.000000080</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000000210 0.000000058 0.000000085</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000000207 -0.000000064 0.000000086</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000000180 -0.000000025 0.000000057</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000000057 -0.000000007 -0.000000007</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000000084 0.000000002 0.000000146</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000000080 -0.000000015 0.000000077</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000000162 -0.000000092 -0.000000072</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000000167 -0.000000035 -0.000000048</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000000249 -0.000000141 -0.000000076</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000000094 -0.000000301 0.000000102</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000000021 -0.000000274 0.000000037</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000000019 -0.000000324 -0.000000002</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000000127 0.000000308 -0.000000335</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000000132 0.000000437 0.000000018</array>
                     </property>
                  </atom>
                  <atom elementType="O" id="a2" x3="4.31013123" y3="0.35214835" z3="-0.74489143"/>
                  <atom elementType="N" id="a3" x3="-3.48186618" y3="0.15181876" z3="-1.0505254"/>
                  <atom elementType="N" id="a4" x3="-3.82725404" y3="1.12474427" z3="1.12021636"/>
                  <atom elementType="N" id="a5" x3="-1.76826601" y3="-1.33204223" z3="-1.47139217"/>
                  <atom elementType="N" id="a6" x3="-5.2120592" y3="1.63343864" z3="-0.66476328"/>
                  <atom elementType="C" id="a7" x3="0.57278517" y3="-0.82043495" z3="0.73254124"/>
                  <atom elementType="C" id="a8" x3="-0.80036307" y3="-1.17066384" z3="1.30629861"/>
                  <atom elementType="C" id="a9" x3="1.59152795" y3="-1.78278281" z3="0.64807548"/>
                  <atom elementType="C" id="a10" x3="0.84211858" y3="0.49995985" z3="0.32801525"/>
                  <atom elementType="C" id="a11" x3="-1.96929493" y3="-0.3871675" z3="0.75888036"/>
                  <atom elementType="C" id="a12" x3="2.85034529" y3="-1.39569718" z3="0.15249803"/>
                  <atom elementType="C" id="a13" x3="2.0889483" y3="0.87945871" z3="-0.15859171"/>
                  <atom elementType="C" id="a14" x3="3.11534163" y3="-0.0901567" z3="-0.25175185"/>
                  <atom elementType="C" id="a15" x3="1.38706148" y3="-3.21624162" z3="1.08932891"/>
                  <atom elementType="C" id="a16" x3="-2.40483426" y3="-0.50178372" z3="-0.59053993"/>
                  <atom elementType="C" id="a17" x3="-2.74389529" y3="0.45192779" z3="1.54384355"/>
                  <atom elementType="C" id="a18" x3="-4.14005606" y3="0.93030992" z3="-0.17354134"/>
                  <atom elementType="C" id="a19" x3="1.41902701" y3="3.14929943" z3="-0.49343292"/>
                  <atom elementType="C" id="a20" x3="5.37316688" y3="-0.58910021" z3="-0.85870367"/>
                  <atom elementType="H" id="a21" x3="-0.98734153" y3="-2.23970927" z3="1.15070097"/>
                  <atom elementType="H" id="a22" x3="-0.77918117" y3="-1.03541487" z3="2.39648932"/>
                  <atom elementType="H" id="a23" x3="0.04852965" y3="1.23382344" z3="0.39996584"/>
                  <atom elementType="H" id="a24" x3="3.63166662" y3="-2.14402535" z3="0.08716507"/>
                  <atom elementType="H" id="a25" x3="0.59948821" y3="-3.71740138" z3="0.51407659"/>
                  <atom elementType="H" id="a26" x3="2.30492556" y3="-3.7953899" z3="0.96071539"/>
                  <atom elementType="H" id="a27" x3="1.09939993" y3="-3.28208206" z3="2.14495145"/>
                  <atom elementType="H" id="a28" x3="-2.48065948" y3="0.58861383" z3="2.59309411"/>
                  <atom elementType="H" id="a29" x3="-0.79577223" y3="-1.54577812" z3="-1.30018671"/>
                  <atom elementType="H" id="a30" x3="-2.01961111" y3="-1.21041219" z3="-2.44282171"/>
                  <atom elementType="H" id="a31" x3="1.08187456" y3="3.30608646" z3="0.53811322"/>
                  <atom elementType="H" id="a32" x3="0.5534008" y3="2.90542894" z3="-1.12071491"/>
                  <atom elementType="H" id="a33" x3="1.88545082" y3="4.06327398" z3="-0.86274486"/>
                  <atom elementType="H" id="a34" x3="5.11348185" y3="-1.40984822" z3="-1.53773741"/>
                  <atom elementType="H" id="a35" x3="5.64975307" y3="-1.00445075" z3="0.1176032"/>
                  <atom elementType="H" id="a36" x3="6.21963128" y3="-0.03673544" z3="-1.26808774"/>
                  <atom elementType="H" id="a37" x3="-5.62156456" y3="1.27983389" z3="-1.51705806"/>
                  <atom elementType="H" id="a38" x3="-5.86329019" y3="1.97881162" z3="0.02497567"/>
               </atomArray>
               <bondArray/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">256.17539999999985</scalar>
               </property>
            <formula convention="iupac:inchi" inline="InChI=1/14C.4N.2O.18H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;3;4;5;6;1;2;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nO0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4213,2.1403,-.5691;4.3101,.3521,-.7449;-3.4819,.1518,-1.0505;-3.8273,1.1247,1.1202;-1.7683,-1.332,-1.4714;-5.2121,1.6334,-.6648;.5728,-.8204,.7325;-.8004,-1.1707,1.3063;1.5915,-1.7828,.6481;.8421,.5,.328;-1.9693,-.3872,.7589;2.8503,-1.3957,.1525;2.0889,.8795,-.1586;3.1153,-.0902,-.2518;1.3871,-3.2162,1.0893;-2.4048,-.5018,-.5905;-2.7439,.4519,1.5438;-4.1401,.9303,-.1735;1.419,3.1493,-.4934;5.3732,-.5891,-.8587;-.9873,-2.2397,1.1507;-.7792,-1.0354,2.3965;.0485,1.2338,.4;3.6317,-2.144,.0872;.5995,-3.7174,.5141;2.3049,-3.7954,.9607;1.0994,-3.2821,2.145;-2.4807,.5886,2.5931;-.7958,-1.5458,-1.3002;-2.0196,-1.2104,-2.4428;1.0819,3.3061,.5381;.5534,2.9054,-1.1207;1.8855,4.0633,-.8627;5.1135,-1.4098,-1.5377;5.6498,-1.0045,.1176;6.2196,-.0367,-1.2681;-5.6216,1.2798,-1.5171;-5.8633,1.9788,.025;</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 16</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-PRIDE</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">SGERVASONI</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">NEW-compound opt 6-31G**</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevA.03</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RB3LYP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-31G(d,p)</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#N</scalar>
               </parameter>
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                  <scalar dataType="xsd:string">GenChk</scalar>
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                  <scalar dataType="xsd:string">RB3LYP/6-31G(d,p)</scalar>
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                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">NEW-compound opt 6-31G**</scalar>
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                     <scalar cmlx:templateRef="redundant" dataType="xsd:string" dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
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                     <scalar dataType="xsd:string" dictRef="x:l101">Charge =  0 Multiplicity = 1</scalar>
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               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
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                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
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                  <module cmlx:templateRef="l103.init">
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                        <array dataType="xsd:string" dictRef="g:symbol" size="39">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 R37 R38 R39</array>
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                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">13 19 14 20 16 18 17 18 16 29 30 18 37 38 8 9 10 11 21 22 12 15 13 23 16 17 14 24 14 25 26 27 28 31 32 33 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.367 1.4241 1.3661 1.4244 1.3412 1.3448 1.3438 1.3452 1.3676 1.0103 1.0108 1.3729 1.0095 1.0095 1.5289 1.404 1.407 1.5099 1.0964 1.0988 1.4071 1.5137 1.3912 1.0833 1.4226 1.3857 1.3921 1.0838 1.415 1.0965 1.0929 1.0961 1.0904 1.0965 1.0965 1.0905 1.0964 1.0964 1.0905</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="64">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">13 14 16 17 16 16 29 18 18 37 8 8 9 7 7 7 11 11 21 7 7 12 7 7 13 8 8 16 9 9 14 1 1 10 2 2 12 9 9 9 25 25 26 3 3 5 4 4 11 3 3 4 1 1 1 31 31 32 2 2 2 34 34 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">19 20 18 18 29 30 30 37 38 38 9 10 10 11 21 22 21 22 22 12 15 15 13 23 23 16 17 17 14 24 24 10 14 14 12 13 13 25 26 27 26 27 27 5 11 11 11 28 28 4 6 6 31 32 33 32 33 33 34 35 36 35 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="64">117.8038 117.8781 116.8402 114.7272 117.8599 115.4807 115.3204 116.0668 115.7508 115.7842 121.1498 119.6571 119.148 116.1286 108.8616 109.0776 108.8129 108.1056 105.3151 118.8008 122.2465 118.9473 121.879 118.4516 119.6693 122.6226 122.7909 114.5177 122.041 118.4368 119.5222 125.0647 115.8446 119.0906 125.0936 115.8671 119.0392 112.1422 110.7369 111.9054 107.4145 106.8157 107.5727 116.662 122.1356 121.1545 125.1169 115.7994 119.0818 126.6619 116.444 116.8508 111.5705 111.569 105.9493 109.1022 109.2843 109.2879 111.554 111.5574 105.9366 109.1253 109.2999 109.2898</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="76">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">19 19 13 13 13 20 20 14 14 14 18 18 16 16 18 18 17 17 29 29 30 30 37 37 38 38 9 9 9 10 10 10 8 8 10 10 8 8 9 9 7 7 21 21 22 22 7 7 15 15 7 7 7 12 12 12 7 7 23 23 8 8 17 17 8 8 16 16 9 9 24 24 1 1 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">13 13 19 19 19 14 14 20 20 20 16 16 18 18 17 17 18 18 16 16 16 16 18 18 18 18 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 15 15 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="76">10 14 31 32 33 12 13 34 35 36 5 11 4 6 11 28 3 6 3 11 3 11 3 4 3 4 11 21 22 11 21 22 12 15 12 15 13 23 13 23 16 17 16 17 16 17 14 24 14 24 25 26 27 25 26 27 1 14 1 14 3 5 3 5 4 28 4 28 2 13 2 13 2 12 2 12</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="76">0.1106 179.9864 61.1577 -61.1639 179.9951 0.0433 -179.9197 61.068 -61.2633 179.9074 177.5778 0.0693 0.1858 177.7052 0.1146 -179.376 -0.2738 -177.7843 156.49 -25.9754 14.5121 -167.9533 21.0745 -161.1557 161.7518 -20.4785 -150.3583 -27.1872 87.2368 32.1024 155.2735 -90.3025 -177.9263 1.219 -0.3747 178.7706 177.8271 -2.2815 0.2384 -179.8702 66.6288 -116.5557 -56.5676 120.2478 -170.4562 6.3593 0.1746 -179.8272 -178.9993 0.9988 61.197 -178.8325 -58.8199 -119.6589 0.3116 120.3242 179.9814 0.1092 0.0912 -179.7809 176.8601 -0.538 -0.1977 -177.5958 -176.9509 2.5242 0.1014 179.5765 -179.79 0.1719 0.2118 -179.8263 -0.2295 179.8052 179.6542 -0.3111</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</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 1 out of a maximum of 2</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="junk" dataType="xsd:string" dictRef="x:junk1" size="9">Second derivative matrix not updated -- analytic derivatives used.</array>
                     <array cmlx:templateRef="eigenvaluelist" dataType="xsd:double" dictRef="" size="108">0.00122 0.00173 0.00381 0.00395 0.00617 0.00926 0.01000 0.01065 0.01290 0.01345 0.01444 0.01489 0.01511 0.01632 0.01788 0.01954 0.01970 0.02064 0.02144 0.02177 0.02470 0.02518 0.02825 0.02916 0.03877 0.03937 0.04942 0.05115 0.05299 0.05815 0.05936 0.08759 0.08764 0.08804 0.08809 0.08911 0.11915 0.11947 0.11983 0.12069 0.12343 0.12625 0.12907 0.13018 0.13214 0.13271 0.13790 0.14610 0.15086 0.18012 0.18304 0.18464 0.18475 0.18684 0.18724 0.19057 0.19444 0.19543 0.20178 0.20964 0.21104 0.22055 0.22337 0.22888 0.24611 0.24784 0.26104 0.28223 0.29362 0.30690 0.31124 0.32049 0.32625 0.33041 0.33052 0.33061 0.33108 0.33116 0.33611 0.33773 0.34576 0.34646 0.34670 0.34811 0.35674 0.36484 0.36831 0.37200 0.37350 0.37780 0.38659 0.40340 0.40498 0.43189 0.45386 0.46177 0.46615 0.46972 0.47472 0.47660 0.48040 0.49105 0.49355 0.51412 0.53781 0.54641 0.55484 0.58962</array>
                     <array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="8">Angle between quadratic step and forces= 73.94 degrees.</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">0.00001154 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000000 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="179">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 R37 R38 R39 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="179">2.58329 2.69124 2.58163 2.69175 2.53447 2.54122 2.53942 2.54199 2.58447 1.90922 1.91007 2.59442 1.90772 1.90771 2.88911 2.65309 2.65883 2.85338 2.07184 2.07634 2.65912 2.86050 2.62895 2.04712 2.68831 2.61865 2.63078 2.04818 2.67402 2.07212 2.06528 2.07132 2.06050 2.07211 2.07204 2.06083 2.07195 2.07198 2.06076 2.05607 2.05736 2.03925 2.00237 2.05704 2.01552 2.01272 2.02575 2.02023 2.02081 2.11446 2.08841 2.07953 2.02683 1.89999 1.90376 1.89914 1.88680 1.83810 2.07347 2.13360 2.07602 2.12719 2.06737 2.08862 2.14017 2.14311 1.99871 2.13002 2.06711 2.08606 2.18279 2.02187 2.07852 2.18330 2.02226 2.07763 1.95725 1.93272 1.95312 1.87474 1.86429 1.87750 2.03614 2.13167 2.11454 2.18370 2.02108 2.07837 2.21067 2.03233 2.03943 1.94727 1.94725 1.84916 1.90419 1.90737 1.90743 1.94698 1.94704 1.84894 1.90459 1.90764 1.90747 0.00193 3.14136 1.06740 -1.06751 3.14151 0.00076 -3.14019 1.06584 -1.06925 3.13998 3.09932 0.00121 0.00324 3.10154 0.00200 -3.13070 -0.00478 -3.10292 2.73127 -0.45336 0.25328 -2.93134 0.36782 -2.81270 2.82310 -0.35742 -2.62425 -0.47451 1.52257 0.56029 2.71003 -1.57608 -3.10540 0.02128 -0.00654 3.12014 3.10367 -0.03982 0.00416 -3.13933 1.16289 -2.03428 -0.98729 2.09872 -2.97502 0.11099 0.00305 -3.13858 -3.12413 0.01743 1.06809 -3.12122 -1.02660 -2.08844 0.00544 2.10005 3.14127 0.00191 0.00159 -3.13777 3.08679 -0.00939 -0.00345 -3.09963 -3.08838 0.04406 0.00177 3.13420 -3.13793 0.00300 0.00370 -3.13856 -0.00401 3.13819 3.13556 -0.00543</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="179">0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="179">0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00003 0.00002 -0.00002 -0.00002 -0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="179">0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00003 0.00002 -0.00002 -0.00002 -0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="179">2.58329 2.69124 2.58163 2.69175 2.53448 2.54121 2.53942 2.54199 2.58447 1.90922 1.91007 2.59443 1.90772 1.90771 2.88911 2.65309 2.65883 2.85338 2.07184 2.07634 2.65912 2.86050 2.62895 2.04712 2.68831 2.61866 2.63078 2.04818 2.67402 2.07212 2.06528 2.07132 2.06050 2.07211 2.07204 2.06083 2.07195 2.07198 2.06076 2.05606 2.05736 2.03925 2.00237 2.05705 2.01552 2.01272 2.02575 2.02023 2.02081 2.11446 2.08841 2.07953 2.02683 1.89999 1.90376 1.89914 1.88680 1.83810 2.07347 2.13360 2.07602 2.12719 2.06737 2.08862 2.14017 2.14310 1.99871 2.13002 2.06711 2.08606 2.18279 2.02187 2.07852 2.18330 2.02226 2.07763 1.95725 1.93272 1.95312 1.87474 1.86429 1.87750 2.03614 2.13167 2.11455 2.18370 2.02108 2.07837 2.21067 2.03233 2.03943 1.94727 1.94725 1.84916 1.90419 1.90737 1.90743 1.94698 1.94704 1.84894 1.90459 1.90764 1.90747 0.00195 3.14137 1.06739 -1.06753 3.14149 0.00078 -3.14017 1.06581 -1.06927 3.13996 3.09932 0.00121 0.00324 3.10154 0.00200 -3.13070 -0.00478 -3.10292 2.73128 -0.45334 0.25328 -2.93134 0.36782 -2.81270 2.82310 -0.35742 -2.62426 -0.47452 1.52256 0.56029 2.71002 -1.57608 -3.10540 0.02128 -0.00654 3.12014 3.10367 -0.03982 0.00416 -3.13933 1.16289 -2.03429 -0.98729 2.09871 -2.97502 0.11099 0.00305 -3.13858 -3.12413 0.01743 1.06809 -3.12122 -1.02660 -2.08844 0.00544 2.10005 3.14127 0.00191 0.00159 -3.13777 3.08679 -0.00940 -0.00345 -3.09963 -3.08837 0.04406 0.00177 3.13420 -3.13793 0.00300 0.00370 -3.13856 -0.00400 3.13819 3.13556 -0.00543</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">0.000001 0.000000 0.000041 0.000012</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000015 0.000010 0.000060 0.000040</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">-2.673257e-11</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="39">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 R37 R38 R39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 15 15 15 17 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">13 19 14 20 16 18 17 18 16 29 30 18 37 38 8 9 10 11 21 22 12 15 13 23 16 17 14 24 14 25 26 27 28 31 32 33 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.367 1.4241 1.3661 1.4244 1.3412 1.3448 1.3438 1.3452 1.3676 1.0103 1.0108 1.3729 1.0095 1.0095 1.5289 1.404 1.407 1.5099 1.0964 1.0988 1.4071 1.5137 1.3912 1.0833 1.4226 1.3857 1.3921 1.0838 1.415 1.0965 1.0929 1.0961 1.0904 1.0965 1.0965 1.0905 1.0964 1.0964 1.0905</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="64">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">13 14 16 17 16 16 29 18 18 37 8 8 9 7 7 7 11 11 21 7 7 12 7 7 13 8 8 16 9 9 14 1 1 10 2 2 12 9 9 9 25 25 26 3 3 5 4 4 11 3 3 4 1 1 1 31 31 32 2 2 2 34 34 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">19 20 18 18 29 30 30 37 38 38 9 10 10 11 21 22 21 22 22 12 15 15 13 23 23 16 17 17 14 24 24 10 14 14 12 13 13 25 26 27 26 27 27 5 11 11 11 28 28 4 6 6 31 32 33 32 33 33 34 35 36 35 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="64">117.8038 117.8781 116.8402 114.7272 117.8599 115.4807 115.3204 116.0668 115.7508 115.7842 121.1498 119.6571 119.148 116.1286 108.8616 109.0776 108.8129 108.1056 105.3151 118.8008 122.2465 118.9473 121.879 118.4516 119.6693 122.6226 122.7909 114.5177 122.041 118.4368 119.5222 125.0647 115.8446 119.0906 125.0936 115.8671 119.0392 112.1422 110.7369 111.9054 107.4145 106.8157 107.5727 116.662 122.1356 121.1545 125.1169 115.7994 119.0818 126.6619 116.444 116.8508 111.5705 111.569 105.9493 109.1022 109.2843 109.2879 111.554 111.5574 105.9366 109.1253 109.2999 109.2898</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="75">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="75">19 19 13 13 13 20 20 14 14 14 18 18 16 16 18 18 17 17 29 29 30 30 37 37 38 38 9 9 9 10 10 10 8 8 10 10 8 8 9 9 7 7 21 21 22 22 7 7 15 15 7 7 7 12 12 12 7 7 23 23 8 8 17 17 8 8 16 16 9 9 24 24 1 1 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="75">1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="75">13 13 19 19 19 14 14 20 20 20 16 16 18 18 17 17 18 18 16 16 16 16 18 18 18 18 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 15 15 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="75">10 14 31 32 33 12 13 34 35 36 5 11 4 6 11 28 3 6 3 11 3 11 3 4 3 4 11 21 22 11 21 22 12 15 12 15 13 23 13 23 16 17 16 17 16 17 14 24 14 24 25 26 27 25 26 27 1 14 1 14 3 5 3 5 4 28 4 28 2 13 2 13 2 12 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="75">0.1106 179.9864 61.1577 -61.1639 179.9951 0.0433 -179.9197 61.068 -61.2633 179.9074 177.5778 0.0693 0.1858 177.7052 0.1146 -179.376 -0.2738 -177.7843 156.49 -25.9754 14.5121 -167.9533 21.0745 -161.1557 161.7518 -20.4785 -150.3583 -27.1872 87.2368 32.1024 155.2735 -90.3025 -177.9263 1.219 -0.3747 178.7706 177.8271 -2.2815 0.2384 -179.8702 66.6288 -116.5557 -56.5676 120.2478 -170.4562 6.3593 0.1746 -179.8272 -178.9993 0.9988 61.197 -178.8325 -58.8199 -119.6589 0.3116 120.3242 179.9814 0.1092 0.0912 -179.7809 176.8601 -0.538 -0.1977 -177.5958 -176.9509 2.5242 0.1014 179.5765 -179.79 0.1719 0.2118 -179.8263 -0.2295 179.8052 179.6542</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="75">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <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="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">6-31G(d,p)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 7F)</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 2.606992 0.000000 6.247627 7.800562 0.000000 6.552019 8.384066 2.403746 0.000000 5.515769 6.349111 2.305515 4.122095 0.000000 7.650723 9.608342 2.310320 2.315730 4.615673 0.000000 3.725211 4.186349 4.534843 4.826423 3.255700 6.437265 0.000000 4.985834 5.713448 3.807104 3.803366 2.945920 5.586693 1.528854 0.000000 4.190557 3.726807 5.689223 6.167644 3.997940 7.725472 1.403953 2.555208 0.000000 2.447298 3.633193 4.551749 4.777131 3.661722 6.238866 1.406991 2.538852 2.423833 0.000000 5.237236 6.499162 2.419158 2.422489 2.430497 4.077393 2.578873 1.509945 3.826157 2.979377 0.000000 3.634327 2.447702 6.628648 7.202738 4.896186 8.651355 2.419640 3.835305 1.407144 2.767182 4.961226 0.000000 1.367017 2.357002 5.688495 6.057802 4.635977 7.357269 2.445916 3.833670 2.825893 1.391183 4.349188 2.419264 0.000000 2.357448 1.366141 6.649793 7.180384 5.184537 8.513928 2.822540 4.350605 2.448812 2.419072 5.192603 1.392148 1.415032 0.000000 5.701999 4.964082 6.295178 6.784851 4.479240 8.375239 2.555432 3.002714 1.513709 3.832325 4.402043 2.516592 4.338745 3.815476 0.000000 5.502036 6.770804 1.341186 2.756004 1.367644 3.527775 3.273881 2.572883 4.375619 3.519934 1.422591 5.382202 4.721069 5.545859 4.956684 0.000000 5.830427 7.416708 2.713930 1.343804 3.636763 3.516496 3.643829 2.542941 4.959055 3.786825 1.385732 6.053519 5.141736 6.152128 5.543181 2.362228 0.000000 6.683666 8.489192 1.344754 1.345161 3.525343 1.372909 5.108519 4.213973 6.394293 5.025816 2.705062 7.374437 6.229230 7.327228 7.024084 2.288182 2.264404 0.000000 1.424140 4.030604 5.771828 5.850312 5.585487 6.804300 4.240039 5.179460 5.065396 2.833126 5.055256 4.808627 2.390207 3.664692 6.559441 5.287887 5.362484 5.994135 0.000000 4.030823 1.424411 8.888046 9.565622 7.206068 10.817777 5.062533 6.567947 4.242176 4.808820 7.521243 2.835094 3.665094 2.390630 5.156136 7.783112 8.528931 9.658129 5.453831 0.000000 5.810417 6.194692 4.097250 4.402906 2.882547 6.012107 2.150161 1.096371 2.666830 3.395515 2.132995 4.054208 4.572419 4.839366 2.568107 2.839294 3.238048 4.662858 6.126598 6.871556 0.000000 5.396546 6.139601 4.538275 3.947899 4.003347 6.012026 2.154705 1.098752 3.039041 3.043776 2.125643 4.282378 4.292010 4.803541 3.340252 3.442362 2.607546 4.665256 5.540361 6.974730 1.745177 0.000000 2.718567 4.499922 3.967159 3.943648 3.658742 5.382113 2.146026 2.706218 3.397398 1.083289 2.613053 3.850427 2.144964 3.403380 4.697868 3.164242 3.117283 4.238547 2.519022 5.767067 3.701630 3.133792 0.000000 4.500170 2.717262 7.560925 8.208992 5.678705 9.646042 3.394872 4.698575 2.146458 3.851006 5.908343 1.083848 3.403209 2.144722 2.681834 6.292502 7.036240 8.361769 5.766468 2.518985 4.740833 5.100742 4.934225 0.000000 6.229379 5.649346 5.837491 6.588613 3.903625 7.987192 2.905315 3.012154 2.178267 4.228430 4.212960 3.253830 4.878739 4.480281 1.096516 4.537216 5.442604 6.673629 6.988440 5.870162 2.259844 3.554892 4.983092 3.442655 0.000000 6.130795 4.912435 7.287833 7.863637 5.345476 9.413789 3.450033 4.080617 2.158070 4.581500 5.470437 2.590217 4.811830 3.981910 1.092899 5.952821 6.623469 8.071962 7.150390 4.796320 3.646266 4.380710 5.540645 2.291361 1.764677 0.000000 6.206113 5.645141 6.556733 6.688955 5.010400 8.478877 2.886509 2.961507 2.175023 4.203724 4.440564 3.254862 4.858388 4.471755 1.096094 5.243341 5.392131 7.111368 6.958872 5.877004 2.535659 2.939362 4.954060 3.455725 1.760445 1.766123 0.000000 6.036211 7.570529 3.803836 2.066427 4.551535 4.377881 3.843254 2.752144 5.097973 4.022350 2.139622 6.189799 5.342067 6.314199 5.630053 3.366042 1.090368 3.244168 5.593864 8.659359 3.508548 2.360329 3.409238 7.148953 5.687828 6.692232 5.291497 0.000000 4.946844 5.475466 3.187360 4.709557 1.010316 5.478574 2.555593 2.633343 3.090485 3.085251 2.638047 3.927721 3.937845 4.302890 3.642114 2.045141 3.984284 4.310983 5.253565 6.258271 2.554426 3.731777 3.365940 4.678126 3.155036 4.448231 4.298303 4.748906 0.000000 5.870246 6.737225 2.435642 4.627717 1.010764 4.630411 4.117709 3.942594 4.787649 4.335021 3.306230 5.521457 5.144466 5.694164 5.301402 2.020272 4.379665 3.772083 5.884848 7.586081 3.877943 4.998822 4.281698 6.261742 4.678453 6.080114 5.921799 5.367449 1.707591 0.000000 2.092544 4.559988 5.770694 5.403392 5.802900 6.622557 4.162349 4.916729 5.115509 2.824176 4.795675 5.038150 2.718109 4.036501 6.552690 5.284967 4.877933 5.780945 1.096513 5.961440 5.950863 5.075995 2.319733 6.033947 7.040075 7.218408 6.781313 4.929427 5.517744 6.237303 0.000000 2.092499 4.557796 4.885762 5.232853 4.844510 5.921687 4.161369 4.933316 5.117192 2.822846 4.553906 5.039515 2.718114 4.036356 6.561565 4.543274 4.898132 5.179457 1.096478 5.959071 5.831438 5.447637 2.315519 6.035866 6.821770 7.231954 7.017691 5.325930 4.654645 5.030756 1.786483 0.000000 2.017674 4.434571 6.644007 6.723250 6.544428 7.504528 5.302701 6.269964 6.045275 3.899187 6.106977 5.635788 3.267097 4.374578 7.553167 6.270598 6.345418 6.826214 1.090547 5.814531 7.213494 6.612072 3.602014 6.517834 8.005513 8.078339 7.976112 6.563460 6.232317 6.749661 1.783668 1.783679 0.000000 4.559634 2.092513 8.749639 9.665694 6.882507 10.800022 5.110724 6.566530 4.161853 5.037156 7.515721 2.824692 4.036183 2.718071 4.904156 7.631962 8.642958 9.641853 5.960318 1.096426 6.718364 7.095197 6.033029 2.318426 5.469084 4.452085 5.760235 8.872914 5.915589 7.193050 6.542404 6.292048 6.389903 0.000000 4.558995 2.092569 9.278359 9.764854 7.593367 11.204888 5.117383 6.560840 4.166100 5.041912 7.670865 2.826831 4.037911 2.719485 4.899674 8.101266 8.637623 9.983408 5.960373 1.096445 6.829654 6.820959 6.038485 2.317807 5.746518 4.437122 5.477541 8.646937 6.621779 8.088099 6.294686 6.541666 6.388497 1.786641 0.000000 4.433505 2.017710 9.705768 10.391965 8.094792 11.568795 6.041819 7.562644 5.304687 5.635000 8.443336 3.900888 4.374121 3.266865 6.246631 8.663530 9.406942 10.462138 5.813494 1.090506 7.914802 7.963031 6.517608 3.602075 6.950498 5.866853 6.956859 9.539122 7.175941 8.404917 6.390099 6.386252 5.979925 1.783737 1.783641 0.000000 8.144083 10.004770 2.463408 3.193559 4.655308 1.009523 6.916776 6.100841 8.129953 6.766956 4.614961 9.039864 7.839499 8.933723 8.725181 3.792091 4.282000 2.030289 7.356129 11.171860 6.401574 6.642658 5.985571 9.995931 8.234037 9.732754 8.910261 5.218852 5.596373 4.475761 7.298323 6.397644 8.033115 11.066889 11.616052 11.916764 0.000000 8.307384 10.331371 3.188383 2.464635 5.474495 1.009517 7.054041 6.098706 8.373300 6.873234 4.615157 9.345106 8.029967 9.218082 8.982707 4.300364 3.790641 2.026894 7.393979 11.559975 6.545078 6.368501 5.970363 10.351611 8.628648 10.046729 8.980554 4.468789 6.313361 5.570910 7.089449 6.583703 8.073167 11.593732 11.893637 12.317931 1.710225 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.6210467 0.1852570 0.1596020</array>
                  </module>
               </module>
               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">1</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-913.834904990</scalar>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=11111111111111111111111111111111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to electric field.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">with respect to dipole field.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to nuclear coordinates.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu exits because no D1Ps are significant.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">There are   117 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">114 vectors produced by pass  0 Test12= 2.31D-14 1.00D-09 XBig12= 2.28D+02 7.50D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form   114 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">114 vectors produced by pass  1 Test12= 2.31D-14 1.00D-09 XBig12= 3.80D+01 7.32D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">114 vectors produced by pass  2 Test12= 2.31D-14 1.00D-09 XBig12= 2.50D-01 5.03D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">114 vectors produced by pass  3 Test12= 2.31D-14 1.00D-09 XBig12= 7.60D-04 3.23D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">114 vectors produced by pass  4 Test12= 2.31D-14 1.00D-09 XBig12= 1.08D-06 1.13D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">82 vectors produced by pass  5 Test12= 2.31D-14 1.00D-09 XBig12= 1.10D-09 3.02D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">16 vectors produced by pass  6 Test12= 2.31D-14 1.00D-09 XBig12= 1.02D-12 1.31D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  7 Test12= 2.31D-14 1.00D-09 XBig12= 9.80D-16 4.01D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass  8 Test12= 2.31D-14 1.00D-09 XBig12= 2.78D-16 1.61D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 1.42D-14</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension   672 with   117 vectors.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      241.99 Bohr**3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">End of Minotr F.D. properties file   721 does not exist.</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT9289.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2025-11-21T10:22:37.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="68">-14.31530 -10.28244 -10.26888 -10.24523 -10.24447 -10.23528 -10.23486 -10.22492 -10.19580 -10.19398 -10.19259 -10.18898 -10.18490 -10.18467 -10.18059 -1.07134 -1.05164 -0.99488 -0.93601 -0.88760 -0.85843 -0.85360 -0.79715 -0.77328 -0.74764 -0.71529 -0.70836 -0.68550 -0.65250 -0.64565 -0.62167 -0.59588 -0.56996 -0.55396 -0.54233 -0.53085 -0.50536 -0.50169 -0.49485 -0.47070 -0.46283 -0.45678 -0.45506 -0.44773 -0.44080 -0.43546 -0.43033 -0.42417 -0.41838 -0.41030 -0.39477 -0.39066 -0.38285 -0.37774 -0.36929 -0.35688 -0.35524 -0.33200 -0.32343 -0.32163 -0.31076 -0.30775 -0.29961 -0.25268 -0.24733 -0.23595 -0.21388 -0.20083</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="317">-0.01297 0.00465 0.01071 0.01470 0.08526 0.09130 0.10459 0.10948 0.11201 0.12028 0.12845 0.14312 0.14402 0.14949 0.15308 0.15683 0.15694 0.16182 0.16500 0.16781 0.17365 0.17918 0.17992 0.18582 0.19820 0.21974 0.23662 0.24911 0.25539 0.25618 0.27464 0.28684 0.29547 0.31990 0.33735 0.34427 0.35561 0.36235 0.37402 0.39217 0.40518 0.42733 0.47266 0.48698 0.49395 0.50329 0.50706 0.51872 0.52216 0.53716 0.53829 0.54693 0.54888 0.55263 0.57160 0.57530 0.57661 0.58313 0.59367 0.59565 0.60053 0.61303 0.61699 0.62531 0.63950 0.64702 0.65524 0.66237 0.66848 0.67384 0.68015 0.68702 0.69571 0.70254 0.71292 0.72881 0.73330 0.74519 0.75799 0.76443 0.78011 0.78743 0.79715 0.80558 0.80865 0.81566 0.83058 0.83352 0.83884 0.84245 0.84701 0.85419 0.85660 0.86651 0.87841 0.88126 0.89135 0.89222 0.90361 0.91061 0.92156 0.92348 0.93606 0.94436 0.95593 0.95892 0.97727 0.98164 0.99467 1.00109 1.00326 1.01160 1.03296 1.04495 1.05673 1.06334 1.07248 1.08565 1.09259 1.11107 1.13520 1.16058 1.18062 1.19723 1.20703 1.22679 1.23579 1.24981 1.26292 1.27788 1.28616 1.30121 1.30443 1.32173 1.33059 1.33495 1.34259 1.35559 1.36559 1.39620 1.40377 1.42238 1.43732 1.44066 1.45804 1.47385 1.49234 1.50114 1.52408 1.54290 1.59338 1.61006 1.62781 1.63880 1.66218 1.67088 1.69785 1.72106 1.72688 1.74263 1.75410 1.77059 1.78275 1.79954 1.81084 1.81837 1.82567 1.84215 1.84505 1.85760 1.86325 1.87626 1.88578 1.89131 1.89426 1.89885 1.90888 1.91590 1.93603 1.93757 1.97892 1.98468 1.98685 2.00659 2.02592 2.02646 2.03081 2.03489 2.03715 2.04951 2.05647 2.05905 2.06540 2.07822 2.07962 2.09320 2.09809 2.11027 2.11972 2.12814 2.12831 2.13184 2.15174 2.16014 2.17575 2.18306 2.22195 2.23068 2.23866 2.26417 2.27293 2.28473 2.28744 2.30798 2.31743 2.32779 2.33066 2.35166 2.35788 2.38119 2.39128 2.39558 2.42080 2.43737 2.45141 2.46259 2.46648 2.48619 2.49738 2.51566 2.52671 2.53119 2.54177 2.55478 2.55902 2.57165 2.57793 2.58091 2.59724 2.60040 2.61243 2.61720 2.63419 2.65048 2.66809 2.67430 2.67567 2.70838 2.71978 2.72135 2.72592 2.73289 2.74673 2.75046 2.77349 2.79704 2.79961 2.80899 2.82097 2.83745 2.84008 2.84583 2.85526 2.87176 2.87508 2.89301 2.95482 2.97379 2.97547 2.99287 3.06391 3.07536 3.12324 3.13873 3.14614 3.17953 3.18828 3.20479 3.22732 3.24607 3.25886 3.30176 3.34926 3.35807 3.35980 3.40606 3.40912 3.43555 3.43777 3.45241 3.46393 3.47988 3.49837 3.54460 3.57524 3.59867 3.69768 4.00745 4.01828 4.11872 4.14359 4.15348 4.18264 4.19370 4.27099 4.30905 4.34161 4.36084 4.40416 4.42655 4.45336 4.46622 4.53376 4.57930 4.68695 4.75112 5.05657</array>
                     <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="38">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="38">O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="38">-0.539906 -0.539067 -0.575166 -0.533086 -0.650728 -0.638225 0.025061 -0.306025 0.065985 -0.176497 0.073909 -0.193237 0.312020 0.320698 -0.391379 0.451029 0.046746 0.596964 -0.088918 -0.089243 0.121017 0.130186 0.100850 0.101389 0.127540 0.115583 0.126934 0.103576 0.289036 0.285872 0.123445 0.123572 0.131380 0.123822 0.123845 0.132024 0.284453 0.284539</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">O O N N N N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.539906 -0.539067 -0.575166 -0.533086 -0.075819 -0.069233 0.025061 -0.054821 0.065985 -0.075646 0.073909 -0.091848 0.312020 0.320698 -0.021321 0.451029 0.150322 0.596964 0.289479 0.290448</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.polariz">
                     <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">293.393 -50.091 243.397 -17.127 -8.588 189.168</array>
                     <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">316.865 -50.691 288.857 -24.028 -5.381 232.328</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">-3.0869 -0.0007 -0.0006 0.0007 2.6308 10.0719 17.9701 38.6783 41.0212</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations" id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="108">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</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="cc:irrep" size="108">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|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="108">17.7873 38.6432 41.0047 72.3813 77.4307 111.6298 137.0160 150.0104 177.8106 188.9472 191.2675 221.2197 222.2502 246.8978 257.6659 275.8190 300.7949 312.6303 338.6367 371.7149 397.8279 416.0883 440.7047 448.8003 456.7411 468.8283 474.1513 476.5943 506.8770 527.4239 534.1479 588.0513 593.4324 632.5109 644.0429 669.5328 706.5903 734.2242 761.3807 783.9493 797.6551 826.9746 860.4515 862.9841 880.5944 936.1052 983.1747 997.5786 1020.8020 1030.8645 1057.4888 1062.9823 1071.3299 1115.0906 1174.8373 1176.0207 1176.1438 1209.4415 1212.1894 1213.0942 1226.8664 1233.3404 1242.7949 1294.0277 1309.0380 1316.2548 1344.4313 1353.0390 1384.4625 1391.2523 1422.3476 1431.9401 1473.5958 1480.0997 1487.3495 1490.4693 1492.3506 1495.7043 1495.7627 1499.3290 1506.9006 1510.5103 1511.4935 1558.6311 1593.4739 1622.4550 1625.3240 1643.0748 1652.1573 1655.3262 3023.1699 3024.0203 3025.2507 3034.7679 3064.4519 3086.3934 3088.8229 3089.6370 3124.4822 3145.4484 3153.4762 3154.0629 3214.8724 3222.1686 3576.5208 3593.5985 3696.3568 3717.5381</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="108">4.0866 5.3943 4.8084 3.1466 3.2257 4.9992 4.6171 1.1788 2.4329 3.9833 3.6166 2.2904 2.3957 3.0126 1.2317 1.8562 2.0337 5.4832 2.5829 3.9198 4.0941 3.5208 1.6183 1.2041 1.3353 4.1551 1.7428 2.9161 2.0510 1.9104 3.7807 4.9156 5.6437 3.7756 4.9074 5.2275 4.9052 8.9808 6.1737 5.3875 6.8844 5.1687 1.3389 2.4466 1.6948 2.0109 1.4761 3.1490 6.4557 1.5062 1.4922 1.5175 5.5279 4.9636 2.0424 1.2734 1.2731 1.6617 1.7450 1.3699 1.7153 2.5492 2.4792 2.5844 1.9515 5.1499 1.6759 1.6648 4.2714 3.9963 1.6686 1.9881 1.3036 3.0555 1.2173 1.1800 1.4812 1.0458 1.0480 1.5260 1.2076 1.0705 1.0603 2.8840 5.4134 1.5935 3.9189 2.0549 2.6016 5.6902 1.0636 1.0338 1.0345 1.0388 1.0971 1.1008 1.1064 1.1065 1.1002 1.0905 1.1013 1.1013 1.0894 1.0889 1.0470 1.0468 1.1020 1.1021</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="108">0.0008 0.0047 0.0048 0.0097 0.0114 0.0367 0.0511 0.0156 0.0453 0.0838 0.0780 0.0660 0.0697 0.1082 0.0482 0.0832 0.1084 0.3158 0.1745 0.3191 0.3818 0.3591 0.1852 0.1429 0.1641 0.5381 0.2309 0.3903 0.3105 0.3131 0.6355 1.0015 1.1710 0.8900 1.1993 1.3807 1.4429 2.8525 2.1086 1.9508 2.5808 2.0827 0.5841 1.0736 0.7743 1.0382 0.8407 1.8463 3.9635 0.9431 0.9832 1.0102 3.7382 3.6364 1.6609 1.0376 1.0376 1.4321 1.5107 1.1878 1.5212 2.2847 2.2561 2.5497 1.9702 5.2569 1.7848 1.7957 4.8238 4.5574 1.9889 2.4018 1.6678 3.9438 1.5866 1.5445 1.9436 1.3784 1.3814 2.0212 1.6156 1.4390 1.4272 4.1279 8.0986 2.4715 6.0994 3.2685 4.1840 9.1863 5.7272 5.5698 5.5782 5.6369 6.0701 6.1781 6.2197 6.2234 6.3283 6.3568 6.4524 6.4550 6.6341 6.6610 7.8906 7.9645 8.8713 8.9738</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="108">0.3489 0.3391 0.8425 0.6454 14.6706 3.8964 0.1187 0.1571 0.3007 0.4110 4.7112 8.6762 6.4747 0.2292 0.3744 0.0897 0.3107 7.0303 18.3578 1.5554 15.3342 23.7848 466.5828 101.6213 149.4418 23.8162 164.2351 11.1530 56.7098 128.3701 14.8435 16.6693 7.1276 2.8997 1.3303 1.2261 0.0665 4.4410 2.5002 9.1951 52.5620 33.3396 8.7624 58.2834 31.6046 13.9525 8.3694 25.4002 46.1641 17.5151 9.4253 23.1137 20.3994 146.6930 38.7565 0.0145 3.1617 36.6651 56.1512 10.0923 67.4771 74.2883 296.5512 201.0235 101.3390 68.2577 53.8741 34.7894 62.7648 11.3135 35.5140 42.1851 99.5262 703.5885 31.2230 4.6581 40.7805 2.7395 10.7251 16.6759 15.8462 88.3055 37.8163 294.9523 308.9920 132.9737 148.9305 393.5399 478.5298 132.8481 47.5384 147.3355 12.5243 48.4596 27.3481 27.9050 54.0668 56.4902 36.7685 51.7683 29.4350 38.1311 18.2010 5.8139 99.7213 88.3274 105.9949 56.4518</array>
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