<?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-IRENE4520</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">PENASFRA</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">h_biphenylene_prot</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">AS64L-G16RevC.02</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Feb-2024</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">7-Dec-2021</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">AS64L-G16RevC.02</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RwB97XD</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">GenECP</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">wb97xd/genecp</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scrf=(solvent=toluene,pcm)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(regular,orbitals=20)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">optcyc=300</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scfcyc=300</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="1"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="1.16609"
                        y3="-0.18442"
                        z3="-0.04374"/>
                  <atom elementType="C"
                        id="a2"
                        x3="1.77907"
                        y3="1.0828"
                        z3="-0.03619"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.40263"
                        y3="1.73787"
                        z3="0.02005"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.17383"
                        y3="0.44157"
                        z3="0.00863"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.38169"
                        y3="2.85255"
                        z3="0.07547"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.50909"
                        y3="0.23365"
                        z3="0.04995"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.79006"
                        y3="2.63136"
                        z3="0.12012"/>
                  <atom elementType="H"
                        id="a8"
                        x3="0.01136"
                        y3="3.8618"
                        z3="0.08774"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.35142"
                        y3="1.37098"
                        z3="0.10953"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.4501"
                        y3="3.48989"
                        z3="0.16491"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-3.43013"
                        y3="1.26624"
                        z3="0.14684"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.14544"
                        y3="1.18924"
                        z3="-0.07102"/>
                  <atom elementType="H"
                        id="a13"
                        x3="3.68748"
                        y3="2.12729"
                        z3="-0.06782"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.82752"
                        y3="-0.05173"
                        z3="-0.11312"/>
                  <atom elementType="H"
                        id="a15"
                        x3="4.9126"
                        y3="-0.04059"
                        z3="-0.14369"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.17614"
                        y3="-1.2837"
                        z3="-0.11594"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.76122"
                        y3="-1.41847"
                        z3="-0.07873"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.78441"
                        y3="-2.18336"
                        z3="-0.14817"/>
                  <atom elementType="B"
                        id="a19"
                        x3="0.83562"
                        y3="-2.74398"
                        z3="-0.05718"/>
                  <atom elementType="N"
                        id="a20"
                        x3="-2.00479"
                        y3="-1.15077"
                        z3="0.04039"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.65592"
                        y3="-1.53258"
                        z3="1.32348"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.55773"
                        y3="-0.9369"
                        z3="1.45908"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.9011"
                        y3="-2.59289"
                        z3="1.28368"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.94986"
                        y3="-1.3442"
                        z3="2.1292"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.85578"
                        y3="-1.45055"
                        z3="-1.14316"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.08832"
                        y3="-2.51443"
                        z3="-1.13908"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.77082"
                        y3="-0.8629"
                        z3="-1.0888"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.29299"
                        y3="-1.19497"
                        z3="-2.03853"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.44222"
                        y3="-3.79136"
                        z3="-0.18516"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.00945"
                        y3="-2.6504"
                        z3="-0.98548"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.15467"
                        y3="-1.75867"
                        z3="-0.05555"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
               </bondArray>
               <formula concise="C14H15BN"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">192.96749999999997</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C14H15BN/c1-16(2)12-8-4-6-10-9-5-3-7-11(15)13(9)14(10)12/h3-8,16H,15H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,25,14,7,12,5,16,9,2,3,17,6,1,4,19,20/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.4/rA:31nC3C3C3C3C3C3C3HC3HHC3HC3HC3C3HBN4CHHHCHHHHHH/rB:s1;s2;s1s3;s3;s4;s5;s5;s6s7;s7;s9;s2;s12;s12;s14;s14;s1s16;s16;s17;s6;s20;s21;s21;s21;s20;s25;s25;s25;s19;s19;s20;/rC:1.1661,-.1844,-.0437;1.7791,1.0828,-.0362;.4026,1.7379,.02;-.1738,.4416,.0086;-.3817,2.8525,.0755;-1.5091,.2336,.05;-1.7901,2.6314,.1201;.0114,3.8618,.0877;-2.3514,1.371,.1095;-2.4501,3.4899,.1649;-3.4301,1.2662,.1468;3.1454,1.1892,-.071;3.6875,2.1273,-.0678;3.8275,-.0517,-.1131;4.9126,-.0406,-.1437;3.1761,-1.2837,-.1159;1.7612,-1.4185,-.0787;3.7844,-2.1834,-.1482;.8356,-2.744,-.0572;-2.0048,-1.1508,.0404;-2.6559,-1.5326,1.3235;-3.5577,-.9369,1.4591;-2.9011,-2.5929,1.2837;-1.9499,-1.3442,2.1292;-2.8558,-1.4506,-1.1432;-3.0883,-2.5144,-1.1391;-3.7708,-.8629,-1.0888;-2.293,-1.195,-2.0385;1.4422,-3.7914,-.1852;.0095,-2.6504,-.9855;-1.1547,-1.7587,-.0556;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">/ccc/products/gaussian-16-C.02/system/default/g16/g16</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="1">Output=h_biphenylene_prot.log</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=128</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=30GB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=h_biphenylene_prot.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title"># opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regula</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/6=300,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,7=300,38=5,53=13/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/28=1,96=20/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/6=300,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3</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=2,7=300,38=5,53=13/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/6=300,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/19=2,28=1,96=20/1</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">h_biphenylene_prot</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="33">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 1 1 2 2 3 3 4 5 5 6 6 7 7 9 12 12 14 14 16 16 17 19 19 20 20 20 21 21 21 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">2 4 17 3 12 4 5 6 7 8 9 20 9 10 11 13 14 15 16 17 18 19 29 30 21 25 31 22 23 24 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.4077 1.4799 1.3705 1.5254 1.371 1.4187 1.3641 1.352 1.4263 1.0832 1.4165 1.4705 1.3798 1.0838 1.0844 1.0834 1.4167 1.0856 1.3936 1.4218 1.0865 1.6168 1.2171 1.2462 1.4887 1.4882 1.0495 1.0893 1.089 1.0877 1.089 1.0888 1.088</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="57">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">2 2 4 1 1 3 2 2 4 1 1 3 3 3 7 4 4 9 5 5 9 6 6 7 2 2 13 12 12 15 14 14 17 1 1 16 17 17 29 6 6 6 21 21 25 20 20 20 22 22 23 20 20 20 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 12 12 12 14 14 14 16 16 16 17 17 17 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">4 17 17 3 12 12 4 5 5 3 6 6 7 8 8 9 20 20 9 10 10 7 11 11 13 14 14 15 16 16 17 18 18 16 19 19 29 30 30 21 25 31 25 31 31 22 23 24 23 24 24 26 27 28 27 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="57">90.7611 128.4344 140.8027 89.6482 120.2484 150.1025 88.5076 150.6038 120.8868 91.0829 146.1256 122.7898 116.2498 123.5883 120.1618 117.7163 118.5225 123.7597 122.8979 118.67 118.4321 119.4592 121.0246 119.5162 124.4574 114.3675 121.1751 118.2345 123.3261 118.4393 123.2914 118.0608 118.6478 110.3315 119.2918 130.3728 114.7567 107.9399 108.4638 112.5382 112.8029 105.8348 112.5621 106.5306 105.8911 109.2178 108.463 108.0658 110.5245 110.5168 109.9884 108.4159 109.3978 108.1417 110.3411 110.0613 110.4264</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="84">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">4 4 17 17 2 2 17 17 2 2 4 4 1 1 12 12 1 1 3 3 2 2 5 5 2 2 4 4 1 1 3 3 3 3 8 8 4 4 20 20 4 4 4 9 9 9 5 5 10 10 2 2 13 13 12 12 15 15 14 14 18 18 1 1 16 16 6 6 6 25 25 25 31 31 31 6 6 6 21 21 21 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">2 2 2 2 4 4 4 4 17 17 17 17 3 3 3 3 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 20 20 20 20 20 20 9 9 9 9 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="84">3 12 3 12 3 6 3 6 16 19 16 19 4 5 4 5 13 14 13 14 1 6 1 6 7 8 7 8 9 20 9 20 9 10 9 10 7 11 7 11 21 25 31 21 25 31 6 11 6 11 15 16 15 16 17 18 17 18 1 19 1 19 29 30 29 30 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="84">0.0823 179.8325 -179.5095 0.2407 -0.0885 -179.5444 179.4056 -0.0503 -0.2884 179.0716 -179.6426 -0.2826 -0.0859 179.326 -179.6529 -0.241 179.9998 0.005 -0.5014 179.5038 0.0817 179.7209 -179.5819 0.0573 -179.3186 0.5965 -0.0037 179.9114 179.2264 -0.3463 -0.1265 -179.6991 0.0275 179.9934 -179.8907 0.0753 0.145 -179.861 179.6933 -0.3127 112.8202 -118.4899 -3.1503 -66.7247 61.9652 177.3047 -0.0993 179.9066 179.9346 -0.0595 179.9101 -0.1536 -0.0849 179.8514 0.0913 -179.9029 -179.9725 0.0333 0.119 -179.1483 -179.8869 0.8458 175.1019 54.0453 -5.6859 -126.7424 65.4225 -174.0579 -54.8503 -63.3927 57.1269 176.3345 -179.0253 -58.5057 60.7018 173.639 -65.9858 54.328 -57.6835 62.6917 -176.9946 58.3333 178.7084 -60.9778</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="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 11 out of a maximum of 186</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="87">0.00490 0.00522 0.00627 0.01076 0.01260 0.01544 0.01626 0.01683 0.01782 0.01851 0.01961 0.02006 0.02033 0.02047 0.02071 0.02184 0.02198 0.02274 0.02279 0.02393 0.02823 0.03898 0.04798 0.05073 0.06067 0.06078 0.06087 0.06124 0.06271 0.14337 0.15865 0.15889 0.15987 0.16000 0.16000 0.16000 0.16001 0.16003 0.16005 0.16037 0.16069 0.16623 0.16817 0.18518 0.19090 0.21519 0.22040 0.22100 0.23226 0.23503 0.23611 0.23649 0.24522 0.24750 0.25020 0.27208 0.28331 0.29374 0.33685 0.33875 0.34070 0.34900 0.34927 0.34950 0.35045 0.35071 0.35144 0.35220 0.35328 0.35333 0.35486 0.35534 0.35592 0.35616 0.36151 0.39682 0.40163 0.40380 0.41532 0.42099 0.43184 0.45797 0.47787 0.49449 0.50701 0.52079 0.55668</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-1.42060854e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="174">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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="174">2.66282 2.84474 2.60762 2.85200 2.58518 2.67727 2.57788 2.56859 2.67743 2.04515 2.66632 2.78255 2.60860 2.04683 2.04749 2.04655 2.67504 2.04766 2.61197 2.69984 2.04953 2.89682 2.24992 2.27758 2.83000 2.82820 1.93979 2.05655 2.05744 2.05605 2.05667 2.05565 2.05564 1.57038 2.17067 2.54213 1.57627 2.12396 2.58296 1.56263 2.58325 2.13731 1.57390 2.59968 2.10960 2.02412 2.15278 2.10628 2.06369 2.10549 2.11399 2.13573 2.07825 2.06921 2.09592 2.10554 2.08172 2.15290 2.02119 2.10909 2.07402 2.12957 2.07960 2.14356 2.07518 2.06445 1.97742 2.15767 2.14810 2.13378 2.09322 2.05618 1.95971 1.96872 1.84520 1.95606 1.86251 1.86189 1.89497 1.89349 1.89179 1.92539 1.92429 1.93291 1.89100 1.89911 1.89157 1.92193 1.93335 1.92595 0.00050 -3.13953 3.14048 0.00044 -0.00054 3.13909 -3.13976 -0.00014 0.00059 -3.14121 3.13931 -0.00248 -0.00053 -3.14064 3.13856 -0.00155 3.14081 -0.00084 0.00216 -3.13950 0.00050 -3.13991 3.14116 0.00075 3.14113 -0.00136 0.00129 -3.14119 3.14097 0.00616 -0.00292 -3.13773 -0.00114 3.14115 3.14132 0.00043 0.00305 -3.13969 3.13782 -0.00491 1.95572 -2.09706 -0.06872 -1.17889 1.05151 3.07985 -0.00102 -3.14148 3.13988 -0.00058 3.14099 0.00021 -0.00066 -3.14144 0.00087 -3.14149 -3.13991 0.00092 -0.00121 3.14058 3.14113 -0.00026 -3.13806 0.00348 0.00332 -3.13833 1.13217 -3.05826 -0.95829 -1.10493 0.98783 3.08780 -3.13705 -1.04429 1.05568 3.01322 -1.18041 0.91430 -1.03764 1.05190 -3.13657 0.99485 3.08440 -1.10407</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="174">0.00001 0.00001 0.00002 -0.00001 -0.00000 0.00000 -0.00001 0.00003 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00000 0.00002 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="174">-0.00001 -0.00005 -0.00002 0.00002 -0.00001 -0.00000 0.00001 -0.00002 -0.00000 0.00000 0.00002 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00017 0.00004 0.00016 0.00003 0.00001 -0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00007 -0.00009 -0.00002 -0.00003 0.00005 -0.00001 0.00003 -0.00001 0.00001 -0.00004 0.00003 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00000 -0.00000 0.00002 -0.00001 -0.00004 -0.00014 0.00019 0.00015 -0.00023 0.00008 0.00002 0.00004 -0.00002 0.00005 -0.00002 -0.00009 0.00005 -0.00005 0.00000 0.00004 -0.00001 -0.00003 0.00003 0.00003 0.00001 -0.00003 -0.00001 -0.00002 0.00023 0.00006 0.00003 -0.00014 -0.00025 -0.00017 0.00004 0.00012 0.00006 0.00048 -0.00029 0.00013 -0.00025 -0.00002 0.00002 0.00025 0.00011 0.00011 -0.00021 -0.00021 0.00023 0.00019 0.00009 0.00005 -0.00021 -0.00016 0.00006 0.00011 -0.00024 -0.00008 -0.00015 0.00000 -0.00005 0.00006 -0.00010 0.00001 0.00016 0.00008 0.00000 -0.00008 -0.00030 -0.00018 -0.00028 -0.00014 -0.00001 -0.00012 -0.00006 0.00002 -0.00016 -0.00008 0.00004 -0.00002 0.00004 -0.00002 -0.00005 -0.00010 -0.00011 -0.00016 0.00003 -0.00039 0.00008 -0.00034 -0.00014 0.00007 0.00032 0.00053 -0.00008 -0.00003 -0.00009 -0.00019 -0.00015 -0.00021 -0.00010 -0.00005 -0.00011 -0.00028 -0.00029 -0.00029 -0.00018 -0.00018 -0.00019 -0.00022 -0.00023 -0.00023</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="174">0.00005 0.00008 0.00005 -0.00005 -0.00001 -0.00001 -0.00002 0.00005 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00002 0.00001 -0.00001 -0.00013 -0.00003 -0.00019 0.00001 0.00004 0.00003 0.00001 -0.00005 0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00012 0.00015 0.00001 0.00006 -0.00008 0.00004 -0.00010 0.00007 -0.00002 0.00010 -0.00008 -0.00000 -0.00002 0.00002 0.00003 -0.00001 -0.00002 -0.00003 0.00001 0.00002 0.00003 -0.00008 0.00005 0.00001 0.00002 -0.00003 0.00002 -0.00003 0.00001 0.00002 -0.00002 0.00000 0.00005 0.00015 -0.00021 -0.00014 0.00026 -0.00012 -0.00002 0.00001 0.00001 -0.00006 0.00005 0.00001 -0.00005 0.00007 0.00000 -0.00005 -0.00001 0.00003 -0.00004 -0.00000 0.00001 0.00002 -0.00001 0.00002 0.00015 0.00024 0.00030 0.00039 -0.00016 -0.00012 -0.00038 -0.00034 -0.00021 0.00017 0.00006 0.00044 -0.00016 0.00012 -0.00030 -0.00002 -0.00018 -0.00036 -0.00001 -0.00019 0.00015 0.00013 -0.00003 -0.00005 -0.00037 -0.00017 -0.00003 0.00016 0.00013 0.00003 0.00017 0.00008 -0.00001 -0.00008 -0.00020 -0.00027 -0.00021 0.00020 -0.00012 0.00029 0.00022 0.00013 0.00016 0.00013 0.00004 0.00006 0.00013 -0.00028 0.00020 -0.00021 0.00011 0.00021 -0.00007 0.00003 -0.00005 0.00003 0.00005 0.00013 0.00005 -0.00033 -0.00004 -0.00042 -0.00043 -0.00031 -0.00001 0.00011 -0.00002 -0.00006 0.00002 0.00003 -0.00001 0.00007 0.00002 -0.00002 0.00006 0.00022 0.00023 0.00025 0.00015 0.00016 0.00019 0.00020 0.00020 0.00023</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="174">0.00004 0.00003 0.00003 -0.00003 -0.00002 -0.00001 -0.00001 0.00003 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00002 0.00000 0.00000 0.00004 0.00001 -0.00004 0.00004 0.00005 0.00001 0.00000 -0.00003 -0.00000 0.00000 -0.00001 -0.00000 -0.00002 -0.00005 0.00007 -0.00000 0.00003 -0.00003 0.00002 -0.00008 0.00005 -0.00001 0.00006 -0.00006 -0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00001 -0.00003 0.00001 0.00002 0.00002 -0.00006 0.00003 0.00002 0.00000 -0.00003 -0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00003 -0.00004 -0.00000 0.00005 -0.00001 -0.00001 0.00004 -0.00008 0.00000 0.00002 0.00001 -0.00000 -0.00003 0.00001 -0.00001 0.00003 0.00002 -0.00001 -0.00002 -0.00000 0.00038 0.00031 0.00034 0.00026 -0.00041 -0.00029 -0.00034 -0.00022 -0.00015 0.00065 -0.00023 0.00057 -0.00041 0.00010 -0.00028 0.00023 -0.00007 -0.00026 -0.00022 -0.00041 0.00038 0.00031 0.00006 -0.00001 -0.00058 -0.00033 0.00002 0.00027 -0.00012 -0.00005 0.00002 0.00009 -0.00006 -0.00002 -0.00029 -0.00026 -0.00005 0.00028 -0.00012 0.00021 -0.00008 -0.00005 -0.00012 -0.00001 0.00002 -0.00005 0.00007 -0.00025 0.00004 -0.00029 0.00015 0.00019 -0.00003 0.00001 -0.00010 -0.00007 -0.00006 -0.00003 0.00007 -0.00073 0.00004 -0.00076 -0.00058 -0.00024 0.00030 0.00064 -0.00010 -0.00009 -0.00007 -0.00016 -0.00015 -0.00013 -0.00008 -0.00008 -0.00006 -0.00006 -0.00006 -0.00004 -0.00002 -0.00002 -0.00000 -0.00003 -0.00003 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="174">2.66287 2.84477 2.60765 2.85197 2.58516 2.67726 2.57787 2.56861 2.67743 2.04515 2.66633 2.78256 2.60860 2.04683 2.04748 2.04655 2.67505 2.04766 2.61195 2.69984 2.04953 2.89686 2.24992 2.27755 2.83005 2.82825 1.93980 2.05655 2.05742 2.05605 2.05668 2.05564 2.05564 1.57037 2.17062 2.54220 1.57627 2.12399 2.58293 1.56265 2.58317 2.13736 1.57390 2.59974 2.10955 2.02412 2.15276 2.10630 2.06370 2.10547 2.11400 2.13570 2.07826 2.06923 2.09595 2.10549 2.08175 2.15293 2.02119 2.10906 2.07402 2.12956 2.07961 2.14358 2.07517 2.06443 1.97743 2.15768 2.14807 2.13379 2.09325 2.05614 1.95971 1.96877 1.84519 1.95605 1.86255 1.86181 1.89497 1.89351 1.89179 1.92538 1.92427 1.93292 1.89099 1.89914 1.89159 1.92192 1.93333 1.92594 0.00089 -3.13923 3.14082 0.00070 -0.00095 3.13879 -3.14010 -0.00037 0.00044 -3.14055 3.13908 -0.00191 -0.00094 -3.14054 3.13828 -0.00132 3.14074 -0.00110 0.00193 -3.13991 0.00088 -3.13959 3.14122 0.00075 3.14055 -0.00169 0.00132 -3.14093 3.14085 0.00611 -0.00290 -3.13765 -0.00119 3.14113 3.14103 0.00017 0.00300 -3.13941 3.13771 -0.00470 1.95564 -2.09711 -0.06884 -1.17890 1.05153 3.07980 -0.00095 3.14145 3.13992 -0.00087 3.14114 0.00040 -0.00069 -3.14143 0.00077 -3.14155 -3.13997 0.00089 -0.00114 3.13985 3.14118 -0.00102 -3.13863 0.00324 0.00362 -3.13769 1.13207 -3.05835 -0.95836 -1.10509 0.98768 3.08767 -3.13713 -1.04436 1.05563 3.01317 -1.18047 0.91426 -1.03767 1.05188 -3.13657 0.99483 3.08437 -1.10408</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">0.000026 0.000007 0.001701 0.000256</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-6.812971e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="33">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 1 1 2 2 3 3 4 5 5 6 6 7 7 9 12 12 14 14 16 16 17 19 19 20 20 20 21 21 21 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">2 4 17 3 12 4 5 6 7 8 9 20 9 10 11 13 14 15 16 17 18 19 29 30 21 25 31 22 23 24 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.4091 1.5054 1.3799 1.5092 1.368 1.4168 1.3642 1.3592 1.4168 1.0822 1.411 1.4725 1.3804 1.0831 1.0835 1.083 1.4156 1.0836 1.3822 1.4287 1.0846 1.5329 1.1906 1.2052 1.4976 1.4966 1.0265 1.0883 1.0888 1.088 1.0883 1.0878 1.0878</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="57">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">2 2 4 1 1 3 2 2 4 1 1 3 3 3 7 4 4 9 5 5 9 6 6 7 2 2 13 12 12 15 14 14 17 1 1 16 17 17 29 6 6 6 21 21 25 20 20 20 22 22 23 20 20 20 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 12 12 12 14 14 14 16 16 16 17 17 17 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">4 17 17 3 12 12 4 5 5 3 6 6 7 8 8 9 20 20 9 10 10 7 11 11 13 14 14 15 16 16 17 18 18 16 19 19 29 30 30 21 25 31 25 31 31 22 23 24 23 24 24 26 27 28 27 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="57">89.9764 124.3701 145.6534 90.3136 121.6939 147.9924 89.5319 148.0092 122.4589 90.1781 148.9505 120.8713 115.9735 123.3454 120.6811 118.2405 120.6355 121.1228 122.368 119.0748 118.5572 120.0874 120.6388 119.2738 123.3524 115.8057 120.8419 118.8324 122.0152 119.1524 122.8171 118.8988 118.2841 113.2979 123.6252 123.0768 122.2567 119.9329 117.8104 112.2832 112.7992 105.722 112.074 106.7141 106.6783 108.5739 108.4891 108.3914 110.3166 110.2538 110.7476 108.3461 108.8112 108.379 110.1187 110.7729 110.3485</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="83">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="83">4 4 17 17 2 2 17 17 2 2 4 4 1 1 12 12 1 1 3 3 2 2 5 5 2 2 4 4 1 1 3 3 3 3 8 8 4 4 20 20 4 4 4 9 9 9 5 5 10 10 2 2 13 13 12 12 15 15 14 14 18 18 1 1 16 16 6 6 6 25 25 25 31 31 31 6 6 6 21 21 21 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="83">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="83">2 2 2 2 4 4 4 4 17 17 17 17 3 3 3 3 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 20 20 20 20 20 20 9 9 9 9 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="83">3 12 3 12 3 6 3 6 16 19 16 19 4 5 4 5 13 14 13 14 1 6 1 6 7 8 7 8 9 20 9 20 9 10 9 10 7 11 7 11 21 25 31 21 25 31 6 11 6 11 15 16 15 16 17 18 17 18 1 19 1 19 29 30 29 30 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="83">0.0288 -179.882 179.9363 0.0254 -0.0307 179.8563 -179.8953 -0.0082 0.0335 -179.9779 179.8694 -0.1421 -0.0307 -179.9455 179.8263 -0.0886 179.9554 -0.0482 0.1235 -179.8801 0.0287 -179.9034 179.9752 0.0431 179.9733 -0.0779 0.0742 -179.977 179.9642 0.3527 -0.1673 -179.7789 -0.0652 179.9747 179.9845 0.0244 0.1745 -179.891 179.7841 -0.2814 112.0547 -120.1527 -3.9371 -67.5456 60.2471 176.4626 -0.0584 180.0062 179.9018 -0.0335 179.9656 0.0123 -0.038 -179.9913 0.0496 -179.994 -179.9036 0.0529 -0.0696 179.9418 179.9737 -0.0149 -179.7975 0.1994 0.1899 -179.8132 64.8684 -175.2252 -54.9059 -63.3077 56.5987 176.9179 -179.7396 -59.8332 60.486 172.645 -67.6327 52.3855 -59.4526 60.2697 -179.7121 57.0009 176.7232</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="83">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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.basis2">
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <module cmlx:templateRef="pseudopot">
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">2</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">3</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">4</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">5</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">6</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">7</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">8</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">9</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">10</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">11</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">12</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">13</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">14</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">15</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">16</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">17</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">18</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">19</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">5</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">20</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">7</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">21</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">22</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">23</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">24</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">25</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">26</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">27</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">28</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">29</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">30</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">31</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                     </module>
                     <module cmlx:templateRef="natoms">
                        <list cmlx:templateRef="natoms">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="cc:natoms">31</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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>
                           </list>
                        </list>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="1.166086"
                                 y3="-0.184422"
                                 z3="-0.043737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.779067"
                                 y3="1.082796"
                                 z3="-0.036188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.402626"
                                 y3="1.737872"
                                 z3="0.020045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.173826"
                                 y3="0.441573"
                                 z3="0.008632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.381692"
                                 y3="2.852549"
                                 z3="0.075469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.509092"
                                 y3="0.233652"
                                 z3="0.049948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.790056"
                                 y3="2.63136"
                                 z3="0.120119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.011355"
                                 y3="3.861796"
                                 z3="0.087738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.351423"
                                 y3="1.37098"
                                 z3="0.109534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.450095"
                                 y3="3.489888"
                                 z3="0.164907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-3.430133"
                                 y3="1.266241"
                                 z3="0.146839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.145444"
                                 y3="1.189243"
                                 z3="-0.071022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="3.687479"
                                 y3="2.127285"
                                 z3="-0.067818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.82752"
                                 y3="-0.051733"
                                 z3="-0.113119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="4.912603"
                                 y3="-0.040586"
                                 z3="-0.143685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.176143"
                                 y3="-1.283695"
                                 z3="-0.115942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.761217"
                                 y3="-1.418472"
                                 z3="-0.078732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.784408"
                                 y3="-2.183356"
                                 z3="-0.148173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a19"
                                 x3="0.835619"
                                 y3="-2.743984"
                                 z3="-0.057175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a20"
                                 x3="-2.004785"
                                 y3="-1.15077"
                                 z3="0.040386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.655916"
                                 y3="-1.53258"
                                 z3="1.323484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.557727"
                                 y3="-0.936896"
                                 z3="1.459082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.901098"
                                 y3="-2.592893"
                                 z3="1.283681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.949855"
                                 y3="-1.344201"
                                 z3="2.129202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.855775"
                                 y3="-1.450549"
                                 z3="-1.143158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.088315"
                                 y3="-2.51443"
                                 z3="-1.139083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.770816"
                                 y3="-0.862903"
                                 z3="-1.0888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.292987"
                                 y3="-1.194966"
                                 z3="-2.038529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.442224"
                                 y3="-3.791358"
                                 z3="-0.185155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.009454"
                                 y3="-2.650399"
                                 z3="-0.985475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.154673"
                                 y3="-1.758669"
                                 z3="-0.055548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                        </bondArray>
                        <formula concise="C14H15BN"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">192.96749999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C14H15BN/c1-16(2)12-8-4-6-10-9-5-3-7-11(15)13(9)14(10)12/h3-8,16H,15H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,25,14,7,12,5,16,9,2,3,17,6,1,4,19,20/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.4/rA:31nC3C3C3C3C3C3C3HC3HHC3HC3HC3C3HBN4CHHHCHHHHHH/rB:s1;s2;s1s3;s3;s4;s5;s5;s6s7;s7;s9;s2;s12;s12;s14;s14;s1s16;s16;s17;s6;s20;s21;s21;s21;s20;s25;s25;s25;s19;s19;s20;/rC:1.1661,-.1844,-.0437;1.7791,1.0828,-.0362;.4026,1.7379,.02;-.1738,.4416,.0086;-.3817,2.8525,.0755;-1.5091,.2337,.0499;-1.7901,2.6314,.1201;.0114,3.8618,.0877;-2.3514,1.371,.1095;-2.4501,3.4899,.1649;-3.4301,1.2662,.1468;3.1454,1.1892,-.071;3.6875,2.1273,-.0678;3.8275,-.0517,-.1131;4.9126,-.0406,-.1437;3.1761,-1.2837,-.1159;1.7612,-1.4185,-.0787;3.7844,-2.1834,-.1482;.8356,-2.744,-.0572;-2.0048,-1.1508,.0404;-2.6559,-1.5326,1.3235;-3.5577,-.9369,1.4591;-2.9011,-2.5929,1.2837;-1.9499,-1.3442,2.1292;-2.8558,-1.4505,-1.1432;-3.0883,-2.5144,-1.1391;-3.7708,-.8629,-1.0888;-2.293,-1.195,-2.0385;1.4422,-3.7914,-.1852;.0095,-2.6504,-.9855;-1.1547,-1.7587,-.0555;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 1.407709 0.000000 2.069336 1.525410 0.000000 1.479857 2.055959 1.418738 0.000000 3.410721 2.795241 1.364086 2.420843 0.000000 2.709269 3.397124 2.432743 1.351989 2.851369 0.000000 4.085860 3.893728 2.369850 2.723930 1.426327 2.415133 0.000000 4.209818 3.295907 2.160724 3.426146 1.083151 3.934033 2.181766 0.000000 3.849109 4.143095 2.779821 2.369791 2.464964 1.416540 1.379784 3.433272 0.000000 5.159540 4.870353 3.350905 3.807630 2.166216 3.391427 1.083849 2.490584 2.121927 0.000000 4.823481 5.215641 3.863749 3.361951 3.437217 2.183123 2.134038 4.310944 1.084425 2.430104 0.000000 2.409473 1.370960 2.798631 3.403367 3.902401 4.753156 5.145425 4.121924 5.502833 6.054642 6.579636 0.000000 3.420817 2.175774 3.309021 4.213923 4.135782 5.532094 5.503890 4.067753 6.088661 6.291316 7.172717 1.083391 0.000000 2.665643 2.342911 3.866564 4.033478 5.117410 5.346725 6.229811 5.469842 6.344527 7.213101 7.380932 1.416694 2.183983 0.000000 3.750609 3.330554 4.850733 5.111501 6.037203 6.430464 7.220424 6.269320 7.404236 8.171218 8.449464 2.154208 2.491255 1.085571 0.000000 2.292148 2.749266 4.103749 3.770194 5.459244 4.927605 6.328231 6.044290 6.136133 7.383802 7.086192 2.473536 3.449430 1.393567 2.135739 0.000000 1.370505 2.501693 3.437737 2.685478 4.780947 3.666196 5.390011 5.565156 4.972956 6.471979 5.848819 2.952342 4.035220 2.477653 3.440061 1.421818 0.000000 3.295793 3.834277 5.180808 4.752100 6.539629 5.822570 7.370761 7.129898 7.095642 8.435209 8.002272 3.433461 4.312479 2.132347 2.421633 1.086469 2.164064 0.000000 2.580842 3.941418 4.503385 3.342317 5.728929 3.791499 5.984975 6.658584 5.207491 7.050276 5.858342 4.561333 5.644686 4.025272 4.892611 2.759339 1.616842 3.002989 0.000000 3.315920 4.394567 3.760358 2.426721 4.319980 1.470519 3.789060 5.403044 2.546402 4.663637 2.808005 5.657997 6.569568 5.936938 7.008327 5.184990 3.777383 5.883583 3.258181 0.000000 4.277210 5.325221 4.663635 3.433204 5.094997 2.461031 4.419977 6.143346 3.161811 5.158473 3.133258 6.558105 7.454461 6.803799 7.852459 6.012221 4.635763 6.638302 3.945191 1.488654 0.000000 5.013890 5.898844 4.990953 3.931255 5.134343 2.748226 4.201182 6.135664 2.933043 4.743222 2.567504 7.196818 8.013341 7.602447 8.667106 6.924303 5.557693 7.618653 4.986591 2.114254 1.089261 0.000000 4.909660 6.095629 5.591681 4.274546 6.120459 3.383657 5.466362 7.181620 4.170498 6.201232 4.057734 7.259507 8.216811 7.326858 8.342995 6.372268 4.997261 6.849373 3.972880 2.104490 1.089019 1.790043 0.000000 3.971881 4.948140 4.413829 3.292428 4.928455 2.647110 4.457245 5.925903 3.407715 5.241861 3.596581 6.100934 6.975503 6.330603 7.345662 5.596444 4.318859 6.226748 3.807690 2.098472 1.087746 1.788913 1.782975 0.000000 4.357427 5.396756 4.704917 3.478447 5.111046 2.464465 4.403817 6.160889 3.128040 5.126746 3.061850 6.643238 7.534681 6.905367 7.958306 6.121033 4.738211 6.754186 4.059399 1.488230 2.476085 2.743762 2.682639 3.397108 0.000000 4.972791 6.152058 5.622483 4.306907 6.132325 3.385217 5.454376 7.195089 4.147103 6.177342 4.007981 7.329236 8.282784 7.412574 8.433588 6.465676 5.083643 6.951679 4.076822 2.103510 2.686119 3.075617 2.431253 3.653384 1.089006 0.000000 5.091708 5.974524 5.040951 3.980496 5.162002 2.759452 4.194612 6.165374 2.905325 4.718355 2.485181 7.285728 8.099987 7.703549 8.773324 7.027358 5.650866 7.727211 5.081531 2.115844 2.740544 2.557848 3.062342 3.728684 1.088845 1.787702 0.000000 4.118930 5.077321 4.483926 3.370456 4.950193 2.648995 4.421931 5.949945 3.346889 5.179543 3.482309 6.255563 7.119482 6.517269 7.539466 5.797896 4.508584 6.440892 4.014149 2.099262 3.398357 3.728197 3.655281 4.184494 1.087999 1.783966 1.787800 0.000000 3.620254 4.888050 5.629854 4.535072 6.894642 4.996623 7.196675 7.790547 6.413138 8.263730 7.030604 5.265014 6.331293 4.436172 5.110141 3.049531 2.396596 2.841279 1.217103 4.348039 4.916586 5.987569 4.739013 4.780275 4.986978 4.802740 6.047165 4.912031 0.000000 2.881963 4.239035 4.519135 3.253019 5.617921 3.419917 5.688370 6.600036 4.790018 6.713858 5.334132 5.041181 6.098871 4.700181 5.617883 3.556949 2.325618 3.894802 1.246213 2.712644 3.699325 4.651530 3.691028 3.904646 3.110312 3.104554 4.182853 2.920350 1.998782 0.000000 2.804339 4.084254 3.828406 2.409823 4.677392 2.026348 4.439248 5.741932 3.354723 5.410552 3.790615 5.213581 6.208641 5.266801 6.306458 4.357203 2.935760 4.958171 2.220836 1.049493 2.050994 2.957040 2.353607 2.361616 2.042445 2.341836 2.951984 2.354938 3.300378 1.736415 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8340187 0.4719570 0.3216099</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="50">-10.37644 -10.37226 -10.37068 -10.36900 -10.36492 -10.36262 -10.36025 -10.35426 -10.35091 -10.34953 -6.94994 -1.20701 -1.08629 -1.02059 -0.97139 -0.94393 -0.92808 -0.91672 -0.88426 -0.85876 -0.81144 -0.80118 -0.76285 -0.73641 -0.70789 -0.70713 -0.66916 -0.66308 -0.65286 -0.63568 -0.61904 -0.60916 -0.59316 -0.58297 -0.57619 -0.57452 -0.57118 -0.56529 -0.55486 -0.53700 -0.52896 -0.51310 -0.49516 -0.48696 -0.47552 -0.45722 -0.43892 -0.42720 -0.39530 -0.34317</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="396">-0.10597 -0.05762 -0.03330 -0.00527 0.00988 0.01237 0.01441 0.02423 0.02594 0.02746 0.02924 0.03975 0.04201 0.04337 0.04642 0.04659 0.05608 0.06230 0.06499 0.06706 0.06956 0.07848 0.08676 0.09386 0.09478 0.09809 0.09840 0.10362 0.10715 0.11276 0.11732 0.11880 0.12362 0.12752 0.12929 0.12989 0.13176 0.13715 0.13754 0.14111 0.14374 0.14745 0.14860 0.15173 0.15922 0.16145 0.16526 0.16578 0.16937 0.17049 0.17250 0.17487 0.17896 0.18389 0.18748 0.18852 0.18971 0.19217 0.19720 0.20034 0.20611 0.21083 0.21610 0.21761 0.21954 0.22096 0.22928 0.23022 0.23860 0.23977 0.24072 0.24553 0.24945 0.25250 0.25844 0.26500 0.27026 0.27150 0.27417 0.28154 0.28693 0.29088 0.29277 0.29573 0.29742 0.30300 0.30824 0.31215 0.31406 0.31972 0.32623 0.33351 0.34234 0.34487 0.35298 0.35715 0.36246 0.36496 0.36827 0.37638 0.37792 0.38972 0.40002 0.40223 0.42041 0.42691 0.43948 0.45045 0.46928 0.48095 0.48798 0.49496 0.51045 0.53273 0.53346 0.54860 0.55957 0.56442 0.56733 0.57563 0.58160 0.58432 0.59273 0.59822 0.60219 0.60417 0.61122 0.61527 0.61977 0.62496 0.63301 0.63607 0.64100 0.64282 0.64831 0.66231 0.66505 0.66629 0.67355 0.67880 0.68245 0.68844 0.69599 0.70218 0.71733 0.72164 0.73196 0.74386 0.74869 0.75410 0.76179 0.76815 0.77265 0.78701 0.78989 0.79434 0.80696 0.81271 0.81667 0.83131 0.83726 0.84912 0.85431 0.86850 0.88125 0.88496 0.89276 0.89693 0.90453 0.91012 0.91592 0.92396 0.92973 0.93379 0.94683 0.95623 0.96054 0.97115 0.97605 0.98368 1.00114 1.02002 1.02174 1.02609 1.03132 1.05292 1.06215 1.08438 1.09155 1.09902 1.10528 1.11078 1.12504 1.13127 1.14805 1.15551 1.15994 1.16589 1.18850 1.21251 1.25929 1.27906 1.28626 1.30563 1.34099 1.35801 1.37117 1.37298 1.42841 1.43383 1.45381 1.45666 1.46614 1.47519 1.48893 1.51377 1.53175 1.53643 1.54225 1.54660 1.55513 1.56310 1.57441 1.57837 1.59424 1.60256 1.61097 1.62483 1.63449 1.64174 1.65017 1.66585 1.67218 1.67985 1.69567 1.71189 1.71330 1.71865 1.72925 1.73855 1.76066 1.76944 1.78677 1.79867 1.80402 1.82557 1.83066 1.84055 1.85513 1.86271 1.87042 1.88201 1.89138 1.89791 1.90023 1.91595 1.92744 1.93683 1.95506 1.95749 1.96649 1.97092 1.99131 1.99514 2.00479 2.02517 2.03932 2.04884 2.05617 2.07916 2.08427 2.08590 2.09896 2.10557 2.11506 2.14331 2.15773 2.16816 2.18620 2.21600 2.23424 2.24245 2.24970 2.28015 2.29840 2.33303 2.34843 2.36298 2.37774 2.41250 2.45352 2.45948 2.47030 2.47503 2.49757 2.51991 2.52446 2.52646 2.53634 2.55876 2.57245 2.59608 2.60239 2.62130 2.63656 2.64746 2.67217 2.68174 2.69166 2.69680 2.70117 2.72077 2.73881 2.74672 2.75575 2.76398 2.76672 2.77252 2.78060 2.79839 2.81520 2.81929 2.82923 2.83777 2.85607 2.86857 2.87742 2.88297 2.89379 2.89889 2.93106 2.94209 2.94707 2.97000 2.97385 3.00944 3.01706 3.03856 3.07268 3.07671 3.10098 3.12189 3.13266 3.15581 3.21834 3.23777 3.25852 3.28585 3.30547 3.39303 3.43157 3.43636 3.44385 3.47934 3.52533 3.55485 3.56283 3.59384 3.61242 3.68379 3.72853 3.74999 3.78314 3.79284 3.81610 3.85309 3.87952 4.01737 4.05954 4.07018 4.10611 4.15894 4.29196 4.34999 4.49867 4.70571 4.77867 4.80903 4.89302 4.94148 14.63684 23.55539 23.73605 23.95963 23.98091 23.98232 23.99705 24.00459 24.01755 24.15222 24.17297 24.20179 24.23114 24.27393 24.44331 35.57173</array>
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                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-6.6971 -3.0434 0.7119</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.3905</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-49.4926 -68.1321 -91.9245</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">11.0394 -1.3151 -1.3913</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">20.3571 1.7176 -22.0748 11.0394 -1.3151 -1.3913</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-43.6760 22.6218 2.1369 -28.8920 -17.0077 -1.5346 -27.3718 -16.3290 6.4652 0.6607</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2214.5996 -1463.8071 -245.1780 94.3327 24.2759 44.3694 -25.2394 42.7869 -24.0698 -603.0816 -516.8350 -326.2295 -0.5237 4.4520 37.4659</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="1.190487"
                                 y3="-0.261388"
                                 z3="-0.069385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.771211"
                                 y3="1.022013"
                                 z3="-0.0345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.400222"
                                 y3="1.649692"
                                 z3="0.029771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.180194"
                                 y3="0.357793"
                                 z3="-0.006222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.349377"
                                 y3="2.78751"
                                 z3="0.096079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.529729"
                                 y3="0.198431"
                                 z3="0.023539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.753925"
                                 y3="2.60422"
                                 z3="0.128917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
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                                 x3="0.078668"
                                 y3="3.781119"
                                 z3="0.123902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.336977"
                                 y3="1.353448"
                                 z3="0.094843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.397151"
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                                 z3="0.182029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-3.417002"
                                 y3="1.271436"
                                 z3="0.122384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.1274"
                                 y3="1.198389"
                                 z3="-0.067928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="3.602059"
                                 y3="2.171502"
                                 z3="-0.043212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.901159"
                                 y3="0.015093"
                                 z3="-0.138222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="4.981157"
                                 y3="0.097932"
                                 z3="-0.167712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.320908"
                                 y3="-1.238973"
                                 z3="-0.171191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.906652"
                                 y3="-1.438871"
                                 z3="-0.138286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.962209"
                                 y3="-2.111965"
                                 z3="-0.225041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a19"
                                 x3="1.256788"
                                 y3="-2.826726"
                                 z3="-0.175855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a20"
                                 x3="-2.127308"
                                 y3="-1.146922"
                                 z3="-0.009232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.799368"
                                 y3="-1.501349"
                                 z3="1.281289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.643346"
                                 y3="-0.830213"
                                 z3="1.428358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.14276"
                                 y3="-2.532703"
                                 z3="1.219879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.078633"
                                 y3="-1.382449"
                                 z3="2.08763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.02715"
                                 y3="-1.353274"
                                 z3="-1.187183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.322495"
                                 y3="-2.400452"
                                 z3="-1.213361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.904221"
                                 y3="-0.719863"
                                 z3="-1.073799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.480058"
                                 y3="-1.084085"
                                 z3="-2.088033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.898926"
                                 y3="-3.827758"
                                 z3="-0.231841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.056247"
                                 y3="-2.929575"
                                 z3="-0.148615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.341419"
                                 y3="-1.797698"
                                 z3="-0.121275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                        </bondArray>
                        <formula concise="C14H15BN"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">192.96749999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C14H15BN/c1-16(2)12-8-4-6-10-9-5-3-7-11(15)13(9)14(10)12/h3-8,16H,15H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,25,14,7,12,5,16,9,2,3,17,6,1,4,19,20/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.4/rA:31nC3C3C3C3C3C3C3HC3HHC3HC3HC3C3HBN4CHHHCHHHHHH/rB:s1;s2;s1s3;s3;s4;s5;s5;s6s7;s7;s9;s2;s12;s12;s14;s14;s1s16;s16;s17;s6;s20;s21;s21;s21;s20;s25;s25;s25;s19;s19;s20;/rC:1.1905,-.2614,-.0694;1.7712,1.022,-.0345;.4002,1.6497,.0298;-.1802,.3578,-.0062;-.3494,2.7875,.0961;-1.5297,.1984,.0235;-1.7539,2.6042,.1289;.0787,3.7811,.1239;-2.337,1.3534,.0948;-2.3972,3.4741,.182;-3.417,1.2714,.1224;3.1274,1.1984,-.0679;3.6021,2.1715,-.0432;3.9012,.0151,-.1382;4.9812,.0979,-.1677;3.3209,-1.239,-.1712;1.9067,-1.4389,-.1383;3.9622,-2.112,-.225;1.2568,-2.8267,-.1759;-2.1273,-1.1469,-.0092;-2.7994,-1.5013,1.2813;-3.6433,-.8302,1.4284;-3.1428,-2.5327,1.2199;-2.0786,-1.3824,2.0876;-3.0271,-1.3533,-1.1872;-3.3225,-2.4005,-1.2134;-3.9042,-.7199,-1.0738;-2.4801,-1.0841,-2.088;1.8989,-3.8278,-.2318;.0562,-2.9296,-.1486;-1.3414,-1.7977,-.1213;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 1.409105 0.000000 2.070405 1.509212 0.000000 1.505370 2.061545 1.416750 0.000000 3.419699 2.762413 1.364157 2.437748 0.000000 2.760370 3.402626 2.414728 1.359238 2.846370 0.000000 4.113465 3.867385 2.358241 2.746147 1.416837 2.418510 0.000000 4.197066 3.240750 2.157600 3.435565 1.082246 3.928444 2.177961 0.000000 3.882998 4.123565 2.753953 2.377658 2.450936 1.410957 1.380413 3.424875 0.000000 5.185358 4.840937 3.343173 3.829029 2.161508 3.392240 1.083137 2.495465 2.123257 0.000000 4.859555 5.196574 3.837037 3.365741 3.421913 2.173226 2.131239 4.303280 1.083484 2.428005 0.000000 2.425404 1.368019 2.765994 3.413296 3.826250 4.764151 5.083546 4.000258 5.469000 5.980120 6.547576 0.000000 3.425685 2.161805 3.244899 4.194799 4.001589 5.498428 5.376191 3.877251 5.996701 6.143120 7.078471 1.082987 0.000000 2.725605 2.358246 3.867388 4.097841 5.080182 5.436389 6.225344 5.372438 6.384344 7.192755 7.429790 1.415568 2.179125 0.000000 3.808932 3.342967 4.840653 5.170411 5.976455 6.514470 7.192412 6.138836 7.429694 8.121576 8.484712 2.158095 2.493412 1.083572 0.000000 2.346216 2.744504 4.112807 3.851570 5.454814 5.062878 6.372921 5.983354 6.229213 7.418467 7.196372 2.447210 3.424436 1.382193 2.131608 0.000000 1.379893 2.466793 3.440464 2.756876 4.796550 3.809942 5.460568 5.537018 5.085252 6.539283 5.979549 2.906943 3.989766 2.468212 3.437327 1.428693 0.000000 3.336361 3.828654 5.186785 4.827741 6.534351 5.963313 7.419020 7.066264 7.196607 8.474128 8.125322 3.417606 4.302424 2.129704 2.434171 1.084565 2.164693 0.000000 2.568402 3.885538 4.562270 3.497835 5.845798 4.117767 6.217109 6.718738 5.519264 7.292412 6.223197 4.439863 5.522696 3.882016 4.735464 2.604146 1.532930 2.798679 0.000000 3.434466 4.461320 3.769746 2.460779 4.318783 1.472464 3.772210 5.400893 2.511303 4.632805 2.743918 5.754641 6.621083 6.140793 7.218384 5.451401 4.046569 6.169287 3.781747 0.000000 4.390987 5.384129 4.661838 3.460371 5.079516 2.466408 4.390513 6.125937 3.125912 5.111248 3.068040 6.650981 7.498159 7.015103 8.074273 6.295738 4.915864 6.954193 4.509134 1.497573 0.000000 5.092419 5.906617 4.945343 3.932277 5.070810 2.738431 4.129624 6.067897 2.872845 4.651141 2.484700 7.224756 7.979455 7.751662 8.819918 7.157267 5.798906 7.888033 5.529093 2.113135 1.088279 0.000000 5.059457 6.193270 5.609056 4.316838 6.113148 3.390014 5.432038 7.172386 4.125187 6.141195 3.968776 7.409076 8.319707 7.612654 8.651225 6.737049 5.342063 7.262602 4.624991 2.112402 1.088752 1.786763 0.000000 4.073897 5.010606 4.424182 3.319146 4.934081 2.657245 4.453709 5.930650 3.394566 5.226706 3.563219 6.197575 7.031451 6.531879 7.557694 5.854733 4.565126 6.509409 4.281861 2.110609 1.088017 1.785478 1.791213 0.000000 4.497794 5.476763 4.716530 3.525277 5.095421 2.473035 4.360617 6.142234 3.073479 5.057154 2.959063 6.755901 7.594677 7.139622 8.202335 6.429864 5.044790 7.095947 4.641763 1.496618 2.483378 2.737580 2.682977 3.409536 0.000000 5.123600 6.248905 5.639828 4.351914 6.121193 3.390888 5.413766 7.181086 4.095657 6.108459 3.908441 7.474277 8.379824 7.692331 8.734183 6.824219 5.424426 7.357099 4.714653 2.109439 2.702837 3.089866 2.443450 3.671520 1.088345 0.000000 5.212973 6.027006 5.035959 4.021124 5.129053 2.772296 4.137611 6.128355 2.849666 4.630050 2.373502 7.357660 8.109644 7.895531 8.968820 7.299771 5.929451 8.033620 5.646342 2.114970 2.716222 2.518139 3.021120 3.710313 1.087804 1.783889 0.000000 4.269037 5.169714 4.500516 3.420866 4.929442 2.647019 4.364142 5.925365 3.275208 5.092814 3.363375 6.382327 7.195296 6.762388 7.794520 6.111423 4.813586 6.784547 4.545023 2.109454 3.410044 3.712506 3.671505 4.205511 1.087798 1.790970 1.785936 0.000000 3.639680 4.855464 5.684805 4.678940 6.994581 5.294439 7.405660 7.831660 6.700335 8.481988 7.374710 5.176694 6.239179 4.334190 4.991523 2.954237 2.390730 2.683491 1.190605 4.842210 5.456712 6.516004 5.404004 5.213488 5.594816 5.501256 6.636596 5.490783 0.000000 2.900345 4.309197 4.595632 3.298935 5.736678 3.511322 5.828948 6.716263 4.912340 6.865497 5.457600 5.145734 6.213282 4.842987 5.781082 3.676501 2.376195 3.991348 1.205246 2.822268 3.498427 4.536646 3.501990 3.457182 3.615340 3.581837 4.628617 3.687821 2.051615 0.000000 2.962008 4.200806 3.865311 2.451086 4.696331 2.010214 4.428277 5.761941 3.311732 5.384980 3.713085 5.380495 6.340238 5.547172 6.600799 4.695952 3.267875 5.313944 2.795095 1.026492 2.044658 2.938751 2.362997 2.365413 2.043369 2.341073 2.938874 2.381990 3.825337 1.798712 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8523200 0.4436823 0.3104083</array>
                  </module>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="31">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="31">6 6 6 6 6 6 6 1 6 1 1 6 1 6 1 6 6 1 5 7 6 1 1 1 6 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010850695 0.001526470 -0.001375113</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001687988 0.001902632 -0.000534973</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001615243 -0.004124709 -0.000057374</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001641202 0.005294229 -0.000382965</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001379654 0.001286415 0.000122341</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000702964 0.003666369 0.000079307</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003686973 0.000550401 -0.000012545</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000143595 -0.000420913 -0.000044441</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000011713 -0.003780227 0.000211702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000407805 -0.000358200 -0.000112750</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000278535 0.000114343 0.000024989</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004594835 -0.001790904 0.000318400</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000470250 -0.000405198 0.000287896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000756322 -0.006423670 -0.002618211</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001306387 -0.000914624 -0.000349307</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011621832 -0.006271464 0.004448003</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020666049 -0.010300486 0.021942967</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000244406 0.001039593 0.000696047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.064634501 0.013529722 -0.075973552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006088337 -0.003390096 0.000945656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001610089 -0.001177817 0.002897648</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000782221 -0.000419087 0.000095735</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001134025 0.000181498 -0.000178474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000493952 0.001127843 0.001102348</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000703008 -0.001769252 -0.003335388</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000628855 0.000205723 0.000263181</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000844484 -0.000258850 0.000267563</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000348267 0.000670327 -0.000281128</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012678442 0.001695634 0.023572301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015254125 -0.000733243 0.031158746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013287411 0.009747540 -0.003178608</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.075973552</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012240180</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-621.792531855</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT51670.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2024-02-13T11:34:54.000</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="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">C C C C C C C H C H H C H C H C C H B N C H H H C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">0.223363 -0.025780 -0.551692 -0.114711 -0.279591 0.018642 -0.146694 0.238083 -0.587514 0.276241 0.221991 -0.472326 0.248658 -0.325565 0.260396 0.261970 0.512494 0.278002 -0.348458 0.288352 -0.398841 0.246180 0.229896 0.246779 -0.390459 0.241937 0.229738 0.258353 0.049338 0.042799 0.268418</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  B  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  N  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        </list>
                     </module>
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                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="457">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
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                                dataType="xsd:double"
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               <property>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">C C C C C C C H C H H C H C H C C H B N C H H H C H H H H H H</array>
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                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
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               </property>
               <property>
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                        <array dataType="xsd:integer" dictRef="x:serial" size="10">51 52 53 54 55 56 57 58 59 60</array>
                        <array dataType="xsd:string" dictRef="x:label" size="10">O O O O O V V V V V</array>
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               <property dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">23.5142 -0.8463 -22.6678 11.4074 -0.7115 0.4733</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-58.6384 31.3142 6.5573 -30.7206 -21.2741 -0.8812 -30.2348 -15.0134 4.7986 -0.0489</array>
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                  </list>
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            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.21E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.343E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">17.482202,-0.6292343,-16.8529677,8.4811345,-0.5289826,0.3519201</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H15B1N1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-2.8293294 -0.9819997 0.0513626</array>
               </module>
            </module>
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000009533 0.000020062 -0.000029817</array>
                     </property>
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                     </property>
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                        <array dataType="xsd:double" id="a1.3" size="3">0.000015039 -0.000003721 -0.000010769</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                     </property>
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                     </property>
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                        <array dataType="xsd:double" id="a1.7" size="3">-0.000008938 -0.000000474 -0.000000022</array>
                     </property>
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                     </property>
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                     </property>
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                        <array dataType="xsd:double" id="a1.13" size="3">0.000004603 0.000000633 0.000012789</array>
                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                        z3="-0.17119087"/>
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                        id="a17"
                        x3="1.90665166"
                        y3="-1.43887116"
                        z3="-0.13828612"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.96220852"
                        y3="-2.11196496"
                        z3="-0.22504057"/>
                  <atom elementType="B"
                        id="a19"
                        x3="1.2567876"
                        y3="-2.82672597"
                        z3="-0.17585524"/>
                  <atom elementType="N"
                        id="a20"
                        x3="-2.12730849"
                        y3="-1.14692205"
                        z3="-0.00923152"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.79936771"
                        y3="-1.50134892"
                        z3="1.28128944"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.6433458"
                        y3="-0.83021349"
                        z3="1.42835825"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.14276013"
                        y3="-2.53270336"
                        z3="1.21987882"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.07863284"
                        y3="-1.38244902"
                        z3="2.08763005"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.02714979"
                        y3="-1.35327418"
                        z3="-1.18718252"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.32249492"
                        y3="-2.4004517"
                        z3="-1.21336071"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.90422053"
                        y3="-0.71986323"
                        z3="-1.07379878"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.48005815"
                        y3="-1.08408523"
                        z3="-2.08803321"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.89892622"
                        y3="-3.82775751"
                        z3="-0.23184066"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.05624726"
                        y3="-2.9295755"
                        z3="-0.14861501"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.34141909"
                        y3="-1.79769805"
                        z3="-0.12127539"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">192.96749999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C14H15BN/c1-16(2)12-8-4-6-10-9-5-3-7-11(15)13(9)14(10)12/h3-8,16H,15H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,25,14,7,12,5,16,9,2,3,17,6,1,4,19,20/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.4/rA:31nC3C3C3C3C3C3C3HC3HHC3HC3HC3C3HBN4CHHHCHHHHHH/rB:s1;s2;s1s3;s3;s4;s5;s5;s6s7;s7;s9;s2;s12;s12;s14;s14;s1s16;s16;s17;s6;s20;s21;s21;s21;s20;s25;s25;s25;s19;s19;s20;/rC:1.1905,-.2614,-.0694;1.7712,1.022,-.0345;.4002,1.6497,.0298;-.1802,.3578,-.0062;-.3494,2.7875,.0961;-1.5297,.1984,.0235;-1.7539,2.6042,.1289;.0787,3.7811,.1239;-2.337,1.3534,.0948;-2.3972,3.4741,.182;-3.417,1.2714,.1224;3.1274,1.1984,-.0679;3.6021,2.1715,-.0432;3.9012,.0151,-.1382;4.9812,.0979,-.1677;3.3209,-1.239,-.1712;1.9067,-1.4389,-.1383;3.9622,-2.112,-.225;1.2568,-2.8267,-.1759;-2.1273,-1.1469,-.0092;-2.7994,-1.5013,1.2813;-3.6433,-.8302,1.4284;-3.1428,-2.5327,1.2199;-2.0786,-1.3824,2.0876;-3.0271,-1.3533,-1.1872;-3.3225,-2.4005,-1.2134;-3.9042,-.7199,-1.0738;-2.4801,-1.0841,-2.088;1.8989,-3.8278,-.2318;.0562,-2.9296,-.1486;-1.3414,-1.7977,-.1213;</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-IRENE4520</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">PENASFRA</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">h_biphenylene_prot</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">AS64L-G16RevC.02</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RwB97XD</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">GenECP</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#N</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Geom=AllCheck</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Guess=TCheck</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCRF=Check</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GenChk</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">RwB97XD/GenECPFreq</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="atom"
                      formalCharge="1"
                      id="mol.l202.orient"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="1.190487"
                        y3="-0.261388"
                        z3="-0.069385">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="1.771211"
                        y3="1.022013"
                        z3="-0.0345">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a3"
                        x3="0.400222"
                        y3="1.649692"
                        z3="0.029771">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.180194"
                        y3="0.357793"
                        z3="-0.006222">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.349377"
                        y3="2.78751"
                        z3="0.096079">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.529729"
                        y3="0.198431"
                        z3="0.023539">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.753925"
                        y3="2.60422"
                        z3="0.128917">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a8"
                        x3="0.078668"
                        y3="3.781119"
                        z3="0.123902">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.336977"
                        y3="1.353448"
                        z3="0.094843">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.397151"
                        y3="3.474061"
                        z3="0.182029">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a11"
                        x3="-3.417002"
                        y3="1.271436"
                        z3="0.122384">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a12"
                        x3="3.1274"
                        y3="1.198389"
                        z3="-0.067928">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a13"
                        x3="3.602059"
                        y3="2.171502"
                        z3="-0.043212">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a14"
                        x3="3.901159"
                        y3="0.015093"
                        z3="-0.138222">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a15"
                        x3="4.981157"
                        y3="0.097932"
                        z3="-0.167712">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a16"
                        x3="3.320908"
                        y3="-1.238973"
                        z3="-0.171191">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a17"
                        x3="1.906652"
                        y3="-1.438871"
                        z3="-0.138286">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a18"
                        x3="3.962209"
                        y3="-2.111965"
                        z3="-0.225041">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="B"
                        id="a19"
                        x3="1.256788"
                        y3="-2.826726"
                        z3="-0.175855">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a20"
                        x3="-2.127308"
                        y3="-1.146922"
                        z3="-0.009232">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.799368"
                        y3="-1.501349"
                        z3="1.281289">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.643346"
                        y3="-0.830213"
                        z3="1.428358">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.14276"
                        y3="-2.532703"
                        z3="1.219879">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.078633"
                        y3="-1.382449"
                        z3="2.08763">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.02715"
                        y3="-1.353274"
                        z3="-1.187183">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.322495"
                        y3="-2.400452"
                        z3="-1.213361">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.904221"
                        y3="-0.719863"
                        z3="-1.073799">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.480058"
                        y3="-1.084085"
                        z3="-2.088033">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a29"
                        x3="1.898926"
                        y3="-3.827758"
                        z3="-0.231841">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a30"
                        x3="0.056247"
                        y3="-2.929575"
                        z3="-0.148615">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.341419"
                        y3="-1.797698"
                        z3="-0.121275">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
               </bondArray>
               <formula concise="C14H15BN"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">192.96749999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C14H15BN/c1-16(2)12-8-4-6-10-9-5-3-7-11(15)13(9)14(10)12/h3-8,16H,15H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,25,14,7,12,5,16,9,2,3,17,6,1,4,19,20/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.4/rA:31nC3C3C3C3C3C3C3HC3HHC3HC3HC3C3HBN4CHHHCHHHHHH/rB:s1;s2;s1s3;s3;s4;s5;s5;s6s7;s7;s9;s2;s12;s12;s14;s14;s1s16;s16;s17;s6;s20;s21;s21;s21;s20;s25;s25;s25;s19;s19;s20;/rC:1.1905,-.2614,-.0694;1.7712,1.022,-.0345;.4002,1.6497,.0298;-.1802,.3578,-.0062;-.3494,2.7875,.0961;-1.5297,.1984,.0235;-1.7539,2.6042,.1289;.0787,3.7811,.1239;-2.337,1.3534,.0948;-2.3972,3.4741,.182;-3.417,1.2714,.1224;3.1274,1.1984,-.0679;3.6021,2.1715,-.0432;3.9012,.0151,-.1382;4.9812,.0979,-.1677;3.3209,-1.239,-.1712;1.9067,-1.4389,-.1383;3.9622,-2.112,-.225;1.2568,-2.8267,-.1759;-2.1273,-1.1469,-.0092;-2.7994,-1.5013,1.2813;-3.6433,-.8302,1.4284;-3.1428,-2.5327,1.2199;-2.0786,-1.3824,2.0876;-3.0271,-1.3533,-1.1872;-3.3225,-2.4005,-1.2134;-3.9042,-.7199,-1.0738;-2.4801,-1.0841,-2.088;1.8989,-3.8278,-.2318;.0562,-2.9296,-.1486;-1.3414,-1.7977,-.1213;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">h_biphenylene_prot</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">Charge =  1 Multiplicity = 1</scalar>
                  </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="33">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 1 1 2 2 3 3 4 5 5 6 6 7 7 9 12 12 14 14 16 16 17 19 19 20 20 20 21 21 21 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">2 4 17 3 12 4 5 6 7 8 9 20 9 10 11 13 14 15 16 17 18 19 29 30 21 25 31 22 23 24 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.4091 1.5054 1.3799 1.5092 1.368 1.4168 1.3642 1.3592 1.4168 1.0822 1.411 1.4725 1.3804 1.0831 1.0835 1.083 1.4156 1.0836 1.3822 1.4287 1.0846 1.5329 1.1906 1.2052 1.4976 1.4966 1.0265 1.0883 1.0888 1.088 1.0883 1.0878 1.0878</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">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="57">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">2 2 4 1 1 3 2 2 4 1 1 3 3 3 7 4 4 9 5 5 9 6 6 7 2 2 13 12 12 15 14 14 17 1 1 16 17 17 29 6 6 6 21 21 25 20 20 20 22 22 23 20 20 20 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 12 12 12 14 14 14 16 16 16 17 17 17 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">4 17 17 3 12 12 4 5 5 3 6 6 7 8 8 9 20 20 9 10 10 7 11 11 13 14 14 15 16 16 17 18 18 16 19 19 29 30 30 21 25 31 25 31 31 22 23 24 23 24 24 26 27 28 27 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="57">89.9764 124.3701 145.6534 90.3136 121.6939 147.9924 89.5319 148.0092 122.4589 90.1781 148.9505 120.8713 115.9735 123.3454 120.6811 118.2405 120.6355 121.1228 122.368 119.0748 118.5572 120.0874 120.6388 119.2738 123.3524 115.8057 120.8419 118.8324 122.0152 119.1524 122.8171 118.8988 118.2841 113.2979 123.6252 123.0768 122.2567 119.9329 117.8104 112.2832 112.7992 105.722 112.074 106.7141 106.6783 108.5739 108.4891 108.3914 110.3166 110.2538 110.7476 108.3461 108.8112 108.379 110.1187 110.7729 110.3485</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">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="84">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">4 4 17 17 2 2 17 17 2 2 4 4 1 1 12 12 1 1 3 3 2 2 5 5 2 2 4 4 1 1 3 3 3 3 8 8 4 4 20 20 4 4 4 9 9 9 5 5 10 10 2 2 13 13 12 12 15 15 14 14 18 18 1 1 16 16 6 6 6 25 25 25 31 31 31 6 6 6 21 21 21 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">2 2 2 2 4 4 4 4 17 17 17 17 3 3 3 3 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 20 20 20 20 20 20 9 9 9 9 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="84">3 12 3 12 3 6 3 6 16 19 16 19 4 5 4 5 13 14 13 14 1 6 1 6 7 8 7 8 9 20 9 20 9 10 9 10 7 11 7 11 21 25 31 21 25 31 6 11 6 11 15 16 15 16 17 18 17 18 1 19 1 19 29 30 29 30 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="84">0.0288 -179.882 179.9363 0.0254 -0.0307 179.8563 -179.8953 -0.0082 0.0335 -179.9779 179.8694 -0.1421 -0.0307 -179.9455 179.8263 -0.0886 179.9554 -0.0482 0.1235 -179.8801 0.0287 -179.9034 179.9752 0.0431 179.9733 -0.0779 0.0742 -179.977 179.9642 0.3527 -0.1673 -179.7789 -0.0652 179.9747 179.9845 0.0244 0.1745 -179.891 179.7841 -0.2814 112.0547 -120.1527 -3.9371 -67.5456 60.2471 176.4626 -0.0584 -179.9938 179.9018 -0.0335 179.9656 0.0123 -0.038 -179.9913 0.0496 -179.994 -179.9036 0.0529 -0.0696 179.9418 179.9737 -0.0149 -179.7975 0.1994 0.1899 -179.8132 64.8684 -175.2252 -54.9059 -63.3077 56.5987 176.9179 -179.7396 -59.8332 60.486 172.645 -67.6327 52.3855 -59.4526 60.2697 -179.7121 57.0009 176.7232 -63.2586</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">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|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="87">0.00325 0.00406 0.00423 0.00477 0.00708 0.00873 0.01002 0.01431 0.01688 0.01762 0.01804 0.02073 0.02121 0.02340 0.02517 0.02582 0.02785 0.02888 0.03013 0.03252 0.03386 0.04389 0.04759 0.04841 0.04850 0.04874 0.04923 0.05209 0.05618 0.08243 0.10372 0.10773 0.11035 0.11707 0.11918 0.12316 0.12419 0.13119 0.13209 0.13903 0.14883 0.16717 0.16992 0.17401 0.17914 0.18018 0.18664 0.18947 0.19158 0.19448 0.19712 0.20495 0.20785 0.21037 0.22789 0.23628 0.24614 0.26346 0.26682 0.29132 0.30546 0.31777 0.32116 0.32411 0.35176 0.35365 0.35439 0.35489 0.35584 0.35787 0.36074 0.36151 0.36338 0.36450 0.36541 0.36615 0.36748 0.38657 0.40074 0.40918 0.41559 0.46738 0.48091 0.49591 0.51277 0.51740 0.53821</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 60.65 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">0.00034612 0.00000009</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000006 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="174">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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="174">2.66282 2.84474 2.60762 2.85200 2.58518 2.67727 2.57788 2.56859 2.67743 2.04515 2.66632 2.78255 2.60860 2.04683 2.04749 2.04655 2.67504 2.04766 2.61197 2.69984 2.04953 2.89682 2.24992 2.27758 2.83000 2.82820 1.93979 2.05655 2.05744 2.05605 2.05667 2.05565 2.05564 1.57038 2.17067 2.54213 1.57627 2.12396 2.58296 1.56263 2.58325 2.13731 1.57390 2.59968 2.10960 2.02412 2.15278 2.10628 2.06369 2.10549 2.11399 2.13573 2.07825 2.06921 2.09592 2.10554 2.08172 2.15290 2.02119 2.10909 2.07402 2.12957 2.07960 2.14356 2.07518 2.06445 1.97742 2.15767 2.14810 2.13378 2.09322 2.05618 1.95971 1.96872 1.84520 1.95606 1.86251 1.86189 1.89497 1.89349 1.89179 1.92539 1.92429 1.93291 1.89100 1.89911 1.89157 1.92193 1.93335 1.92595 0.00050 -3.13953 3.14048 0.00044 -0.00054 3.13909 -3.13976 -0.00014 0.00059 -3.14121 3.13931 -0.00248 -0.00053 -3.14064 3.13856 -0.00155 3.14081 -0.00084 0.00216 -3.13950 0.00050 -3.13991 3.14116 0.00075 3.14113 -0.00136 0.00129 -3.14119 3.14097 0.00616 -0.00292 -3.13773 -0.00114 3.14115 3.14132 0.00043 0.00305 -3.13969 3.13782 -0.00491 1.95572 -2.09706 -0.06872 -1.17889 1.05151 3.07985 -0.00102 -3.14148 3.13988 -0.00058 3.14099 0.00021 -0.00066 -3.14144 0.00087 -3.14149 -3.13991 0.00092 -0.00121 3.14058 3.14113 -0.00026 -3.13806 0.00348 0.00332 -3.13833 1.13217 -3.05826 -0.95829 -1.10493 0.98783 3.08780 -3.13705 -1.04429 1.05568 3.01322 -1.18041 0.91430 -1.03764 1.05190 -3.13657 0.99485 3.08440 -1.10407</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="174">0.00001 0.00001 0.00002 -0.00001 -0.00000 0.00000 -0.00001 0.00003 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00000 0.00002 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="174">0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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="174">0.00004 0.00004 0.00003 -0.00003 -0.00002 -0.00000 -0.00002 0.00005 -0.00000 -0.00000 0.00001 0.00004 -0.00002 -0.00000 -0.00000 -0.00000 0.00002 -0.00000 -0.00001 0.00000 0.00000 0.00006 0.00004 -0.00002 0.00004 0.00007 0.00001 0.00000 -0.00002 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00005 0.00006 -0.00000 0.00003 -0.00003 0.00003 -0.00010 0.00006 -0.00002 0.00008 -0.00007 -0.00001 -0.00002 0.00002 0.00000 -0.00000 -0.00000 -0.00003 0.00001 0.00002 0.00003 -0.00006 0.00002 0.00003 -0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00003 -0.00004 -0.00002 0.00006 -0.00004 -0.00005 0.00005 0.00006 0.00002 0.00003 -0.00011 0.00004 0.00002 0.00001 -0.00002 -0.00005 -0.00001 0.00001 0.00003 0.00001 -0.00000 -0.00004 -0.00000 0.00029 0.00016 0.00042 0.00029 -0.00031 -0.00070 -0.00051 -0.00090 -0.00023 0.00079 0.00001 0.00102 -0.00031 0.00048 -0.00009 0.00069 -0.00003 -0.00021 -0.00028 -0.00047 0.00029 0.00052 -0.00020 0.00003 -0.00088 -0.00066 0.00005 0.00027 0.00039 0.00055 -0.00007 0.00009 -0.00010 -0.00002 -0.00031 -0.00023 0.00003 0.00030 -0.00013 0.00014 0.00004 0.00008 -0.00000 0.00021 0.00024 0.00017 0.00006 -0.00021 -0.00002 -0.00029 0.00011 0.00012 -0.00007 -0.00006 -0.00009 -0.00006 -0.00007 -0.00005 0.00013 -0.00088 0.00011 -0.00090 -0.00082 -0.00050 0.00029 0.00061 -0.00007 -0.00005 -0.00004 -0.00012 -0.00010 -0.00009 -0.00001 0.00000 0.00002 0.00007 0.00009 0.00011 0.00007 0.00009 0.00010 0.00005 0.00007 0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="174">0.00004 0.00004 0.00003 -0.00003 -0.00002 -0.00000 -0.00002 0.00005 -0.00000 -0.00000 0.00001 0.00004 -0.00002 -0.00000 -0.00000 -0.00000 0.00002 -0.00000 -0.00001 0.00000 0.00000 0.00006 0.00004 -0.00002 0.00004 0.00007 0.00001 0.00000 -0.00002 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00005 0.00006 -0.00000 0.00003 -0.00003 0.00003 -0.00010 0.00006 -0.00002 0.00008 -0.00007 -0.00001 -0.00002 0.00002 0.00000 -0.00000 -0.00000 -0.00003 0.00001 0.00002 0.00003 -0.00006 0.00002 0.00003 -0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00003 -0.00004 -0.00002 0.00006 -0.00004 -0.00005 0.00005 0.00006 0.00002 0.00003 -0.00011 0.00004 0.00002 0.00001 -0.00002 -0.00005 -0.00001 0.00001 0.00003 0.00001 -0.00000 -0.00004 -0.00000 0.00029 0.00016 0.00042 0.00029 -0.00031 -0.00070 -0.00051 -0.00090 -0.00023 0.00079 0.00001 0.00102 -0.00031 0.00048 -0.00009 0.00069 -0.00003 -0.00021 -0.00028 -0.00047 0.00029 0.00052 -0.00020 0.00003 -0.00088 -0.00066 0.00005 0.00027 0.00039 0.00055 -0.00007 0.00009 -0.00010 -0.00002 -0.00031 -0.00023 0.00003 0.00030 -0.00013 0.00014 0.00004 0.00008 -0.00000 0.00021 0.00024 0.00017 0.00006 -0.00021 -0.00002 -0.00029 0.00011 0.00012 -0.00007 -0.00006 -0.00009 -0.00006 -0.00007 -0.00005 0.00013 -0.00088 0.00011 -0.00090 -0.00082 -0.00050 0.00029 0.00061 -0.00007 -0.00005 -0.00004 -0.00012 -0.00010 -0.00009 -0.00001 0.00000 0.00002 0.00007 0.00009 0.00011 0.00007 0.00009 0.00010 0.00005 0.00007 0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="174">2.66287 2.84478 2.60765 2.85196 2.58516 2.67727 2.57787 2.56864 2.67743 2.04514 2.66634 2.78259 2.60859 2.04683 2.04749 2.04655 2.67506 2.04765 2.61195 2.69984 2.04953 2.89688 2.24996 2.27756 2.83004 2.82827 1.93980 2.05655 2.05743 2.05605 2.05668 2.05564 2.05564 1.57037 2.17062 2.54219 1.57627 2.12399 2.58293 1.56266 2.58315 2.13737 1.57389 2.59976 2.10954 2.02411 2.15277 2.10631 2.06369 2.10548 2.11399 2.13570 2.07826 2.06923 2.09595 2.10549 2.08174 2.15293 2.02119 2.10907 2.07402 2.12956 2.07961 2.14358 2.07517 2.06444 1.97743 2.15769 2.14806 2.13376 2.09328 2.05614 1.95966 1.96877 1.84525 1.95608 1.86254 1.86177 1.89501 1.89352 1.89179 1.92537 1.92425 1.93291 1.89101 1.89914 1.89157 1.92193 1.93331 1.92594 0.00079 -3.13938 3.14090 0.00073 -0.00085 3.13838 -3.14027 -0.00104 0.00036 -3.14042 3.13932 -0.00146 -0.00084 -3.14016 3.13847 -0.00085 3.14078 -0.00105 0.00187 -3.13997 0.00079 -3.13938 3.14096 0.00078 3.14025 -0.00202 0.00135 -3.14092 3.14135 0.00670 -0.00299 -3.13764 -0.00124 3.14113 3.14101 0.00019 0.00307 -3.13939 3.13769 -0.00477 1.95577 -2.09698 -0.06872 -1.17868 1.05175 3.08002 -0.00096 3.14149 3.13986 -0.00087 3.14110 0.00034 -0.00073 -3.14150 0.00078 -3.14155 -3.13998 0.00087 -0.00108 3.13970 3.14124 -0.00116 -3.13888 0.00298 0.00360 -3.13772 1.13210 -3.05831 -0.95833 -1.10505 0.98773 3.08771 -3.13706 -1.04428 1.05570 3.01330 -1.18032 0.91441 -1.03758 1.05199 -3.13647 0.99490 3.08447 -1.10399</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">0.000026 0.000007 0.001365 0.000346</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-7.655939e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="33">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 1 1 2 2 3 3 4 5 5 6 6 7 7 9 12 12 14 14 16 16 17 19 19 20 20 20 21 21 21 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">2 4 17 3 12 4 5 6 7 8 9 20 9 10 11 13 14 15 16 17 18 19 29 30 21 25 31 22 23 24 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.4091 1.5054 1.3799 1.5092 1.368 1.4168 1.3642 1.3592 1.4168 1.0822 1.411 1.4725 1.3804 1.0831 1.0835 1.083 1.4156 1.0836 1.3822 1.4287 1.0846 1.5329 1.1906 1.2052 1.4976 1.4966 1.0265 1.0883 1.0888 1.088 1.0883 1.0878 1.0878</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="57">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">2 2 4 1 1 3 2 2 4 1 1 3 3 3 7 4 4 9 5 5 9 6 6 7 2 2 13 12 12 15 14 14 17 1 1 16 17 17 29 6 6 6 21 21 25 20 20 20 22 22 23 20 20 20 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 12 12 12 14 14 14 16 16 16 17 17 17 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">4 17 17 3 12 12 4 5 5 3 6 6 7 8 8 9 20 20 9 10 10 7 11 11 13 14 14 15 16 16 17 18 18 16 19 19 29 30 30 21 25 31 25 31 31 22 23 24 23 24 24 26 27 28 27 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="57">89.9764 124.3701 145.6534 90.3136 121.6939 147.9924 89.5319 148.0092 122.4589 90.1781 148.9505 120.8713 115.9735 123.3454 120.6811 118.2405 120.6355 121.1228 122.368 119.0748 118.5572 120.0874 120.6388 119.2738 123.3524 115.8057 120.8419 118.8324 122.0152 119.1524 122.8171 118.8988 118.2841 113.2979 123.6252 123.0768 122.2567 119.9329 117.8104 112.2832 112.7992 105.722 112.074 106.7141 106.6783 108.5739 108.4891 108.3914 110.3166 110.2538 110.7476 108.3461 108.8112 108.379 110.1187 110.7729 110.3485</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="83">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="83">4 4 17 17 2 2 17 17 2 2 4 4 1 1 12 12 1 1 3 3 2 2 5 5 2 2 4 4 1 1 3 3 3 3 8 8 4 4 20 20 4 4 4 9 9 9 5 5 10 10 2 2 13 13 12 12 15 15 14 14 18 18 1 1 16 16 6 6 6 25 25 25 31 31 31 6 6 6 21 21 21 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="83">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="83">2 2 2 2 4 4 4 4 17 17 17 17 3 3 3 3 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 20 20 20 20 20 20 9 9 9 9 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="83">3 12 3 12 3 6 3 6 16 19 16 19 4 5 4 5 13 14 13 14 1 6 1 6 7 8 7 8 9 20 9 20 9 10 9 10 7 11 7 11 21 25 31 21 25 31 6 11 6 11 15 16 15 16 17 18 17 18 1 19 1 19 29 30 29 30 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="83">0.0288 -179.882 179.9363 0.0254 -0.0307 179.8563 -179.8953 -0.0082 0.0335 -179.9779 179.8694 -0.1421 -0.0307 -179.9455 179.8263 -0.0886 179.9554 -0.0482 0.1235 -179.8801 0.0287 -179.9034 179.9752 0.0431 179.9733 -0.0779 0.0742 -179.977 179.9642 0.3527 -0.1673 -179.7789 -0.0652 179.9747 179.9845 0.0244 0.1745 -179.891 179.7841 -0.2814 112.0547 -120.1527 -3.9371 -67.5456 60.2471 176.4626 -0.0584 180.0062 179.9018 -0.0335 179.9656 0.0123 -0.038 -179.9913 0.0496 -179.994 -179.9036 0.0529 -0.0696 179.9418 179.9737 -0.0149 -179.7975 0.1994 0.1899 -179.8132 64.8684 -175.2252 -54.9059 -63.3077 56.5987 176.9179 -179.7396 -59.8332 60.486 172.645 -67.6327 52.3855 -59.4526 60.2697 -179.7121 57.0009 176.7232</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="83">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 1.409105 0.000000 2.070405 1.509212 0.000000 1.505370 2.061545 1.416750 0.000000 3.419699 2.762413 1.364157 2.437748 0.000000 2.760370 3.402626 2.414728 1.359238 2.846370 0.000000 4.113465 3.867385 2.358241 2.746147 1.416837 2.418510 0.000000 4.197066 3.240750 2.157600 3.435565 1.082246 3.928444 2.177961 0.000000 3.882998 4.123565 2.753953 2.377658 2.450936 1.410957 1.380413 3.424875 0.000000 5.185358 4.840937 3.343173 3.829029 2.161508 3.392240 1.083137 2.495465 2.123257 0.000000 4.859555 5.196574 3.837037 3.365741 3.421913 2.173226 2.131239 4.303280 1.083484 2.428005 0.000000 2.425404 1.368019 2.765994 3.413296 3.826250 4.764151 5.083546 4.000258 5.469000 5.980120 6.547576 0.000000 3.425685 2.161805 3.244899 4.194799 4.001589 5.498428 5.376191 3.877251 5.996701 6.143120 7.078471 1.082987 0.000000 2.725605 2.358246 3.867388 4.097841 5.080182 5.436389 6.225344 5.372438 6.384344 7.192755 7.429790 1.415568 2.179125 0.000000 3.808932 3.342967 4.840653 5.170411 5.976455 6.514470 7.192412 6.138836 7.429694 8.121576 8.484712 2.158095 2.493412 1.083572 0.000000 2.346216 2.744504 4.112807 3.851570 5.454814 5.062878 6.372921 5.983354 6.229213 7.418467 7.196372 2.447210 3.424436 1.382193 2.131608 0.000000 1.379893 2.466793 3.440464 2.756876 4.796550 3.809942 5.460568 5.537018 5.085252 6.539283 5.979549 2.906943 3.989766 2.468212 3.437327 1.428693 0.000000 3.336361 3.828654 5.186785 4.827741 6.534351 5.963313 7.419020 7.066264 7.196607 8.474128 8.125322 3.417606 4.302424 2.129704 2.434171 1.084565 2.164693 0.000000 2.568402 3.885538 4.562270 3.497835 5.845798 4.117767 6.217109 6.718738 5.519264 7.292412 6.223197 4.439863 5.522696 3.882016 4.735464 2.604146 1.532930 2.798679 0.000000 3.434466 4.461320 3.769746 2.460779 4.318783 1.472464 3.772210 5.400893 2.511303 4.632805 2.743918 5.754641 6.621083 6.140793 7.218384 5.451401 4.046569 6.169287 3.781747 0.000000 4.390987 5.384129 4.661838 3.460371 5.079516 2.466408 4.390513 6.125937 3.125912 5.111248 3.068040 6.650981 7.498159 7.015103 8.074273 6.295738 4.915864 6.954193 4.509134 1.497573 0.000000 5.092419 5.906617 4.945343 3.932277 5.070810 2.738431 4.129624 6.067897 2.872845 4.651141 2.484700 7.224756 7.979455 7.751662 8.819918 7.157267 5.798906 7.888033 5.529093 2.113135 1.088279 0.000000 5.059457 6.193270 5.609056 4.316838 6.113148 3.390014 5.432038 7.172386 4.125187 6.141195 3.968776 7.409076 8.319707 7.612654 8.651225 6.737049 5.342063 7.262602 4.624991 2.112402 1.088752 1.786763 0.000000 4.073897 5.010606 4.424182 3.319146 4.934081 2.657245 4.453709 5.930650 3.394566 5.226706 3.563219 6.197575 7.031451 6.531879 7.557694 5.854733 4.565126 6.509409 4.281861 2.110609 1.088017 1.785478 1.791213 0.000000 4.497794 5.476763 4.716530 3.525277 5.095421 2.473035 4.360617 6.142234 3.073479 5.057154 2.959063 6.755901 7.594677 7.139622 8.202335 6.429864 5.044790 7.095947 4.641763 1.496618 2.483378 2.737580 2.682977 3.409536 0.000000 5.123600 6.248905 5.639828 4.351914 6.121193 3.390888 5.413766 7.181086 4.095657 6.108459 3.908441 7.474277 8.379824 7.692331 8.734183 6.824219 5.424426 7.357099 4.714653 2.109439 2.702837 3.089866 2.443450 3.671520 1.088345 0.000000 5.212973 6.027006 5.035959 4.021124 5.129053 2.772296 4.137611 6.128355 2.849666 4.630050 2.373502 7.357660 8.109644 7.895531 8.968820 7.299771 5.929451 8.033620 5.646342 2.114970 2.716222 2.518139 3.021120 3.710313 1.087804 1.783889 0.000000 4.269037 5.169714 4.500516 3.420866 4.929442 2.647019 4.364142 5.925365 3.275208 5.092814 3.363375 6.382327 7.195296 6.762388 7.794520 6.111423 4.813586 6.784547 4.545023 2.109454 3.410044 3.712506 3.671505 4.205511 1.087798 1.790970 1.785936 0.000000 3.639680 4.855464 5.684805 4.678940 6.994581 5.294439 7.405660 7.831660 6.700335 8.481988 7.374710 5.176694 6.239179 4.334190 4.991523 2.954237 2.390730 2.683491 1.190605 4.842210 5.456712 6.516004 5.404004 5.213488 5.594816 5.501256 6.636596 5.490783 0.000000 2.900345 4.309197 4.595632 3.298935 5.736678 3.511322 5.828948 6.716263 4.912340 6.865497 5.457600 5.145734 6.213282 4.842987 5.781082 3.676501 2.376195 3.991348 1.205246 2.822268 3.498427 4.536646 3.501990 3.457182 3.615340 3.581837 4.628617 3.687821 2.051615 0.000000 2.962008 4.200806 3.865311 2.451086 4.696331 2.010214 4.428277 5.761941 3.311732 5.384980 3.713085 5.380495 6.340238 5.547172 6.600799 4.695952 3.267875 5.313944 2.795095 1.026492 2.044658 2.938751 2.362997 2.365413 2.043369 2.341073 2.938874 2.381990 3.825337 1.798712 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8523200 0.4436823 0.3104083</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">-621.792531855</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=1111111111111111111111111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=   2.3741, EpsInf=   2.2383)</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    96 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">93 vectors produced by pass  0 Test12= 2.27D-14 1.04D-09 XBig12= 1.42D+02 5.85D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form    93 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">93 vectors produced by pass  1 Test12= 2.27D-14 1.04D-09 XBig12= 1.41D+01 6.24D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">93 vectors produced by pass  2 Test12= 2.27D-14 1.04D-09 XBig12= 4.13D-01 9.05D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">93 vectors produced by pass  3 Test12= 2.27D-14 1.04D-09 XBig12= 3.28D-03 6.37D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">93 vectors produced by pass  4 Test12= 2.27D-14 1.04D-09 XBig12= 2.83D-05 6.51D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">93 vectors produced by pass  5 Test12= 2.27D-14 1.04D-09 XBig12= 2.21D-07 6.20D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">90 vectors produced by pass  6 Test12= 2.27D-14 1.04D-09 XBig12= 1.34D-09 4.92D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">39 vectors produced by pass  7 Test12= 2.27D-14 1.04D-09 XBig12= 7.56D-12 3.28D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  8 Test12= 2.27D-14 1.04D-09 XBig12= 4.43D-14 1.69D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  9 Test12= 2.27D-14 1.04D-09 XBig12= 2.63D-16 1.80D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension   693 with    96 vectors.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      213.75 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 cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="10">51 52 53 54 55 56 57 58 59 60</array>
                     <array dataType="xsd:string" dictRef="x:label" size="10">O O O O O V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="10">-0.460603 -0.441379 -0.429510 -0.398788 -0.345286 -0.080848 -0.057059 -0.016667 -0.006650 0.008639</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="10">1.501309 1.075032 1.126707 1.130983 1.251243 1.031933 1.230486 1.101487 0.233422 0.225963</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.190673573254D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT38411S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2024-02-13T11:40:34.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="50">-10.37875 -10.37800 -10.37217 -10.36628 -10.36572 -10.36201 -10.35972 -10.35211 -10.34750 -10.34119 -6.91726 -1.20776 -1.08629 -1.02151 -0.97296 -0.94425 -0.92695 -0.91439 -0.88678 -0.86255 -0.81449 -0.80093 -0.76347 -0.73606 -0.71181 -0.70439 -0.66848 -0.66134 -0.64917 -0.63572 -0.62143 -0.61065 -0.59318 -0.58555 -0.57714 -0.57425 -0.57320 -0.56655 -0.55765 -0.54005 -0.52872 -0.51336 -0.49962 -0.49107 -0.47348 -0.46060 -0.44138 -0.42951 -0.39879 -0.34529</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="396">-0.08085 -0.05706 -0.01667 -0.00665 0.00864 0.01001 0.01444 0.02309 0.02628 0.02751 0.02783 0.03564 0.04184 0.04281 0.04593 0.05040 0.05954 0.06451 0.06488 0.06882 0.07004 0.07651 0.08722 0.09156 0.09433 0.09616 0.10033 0.10089 0.10559 0.11343 0.11827 0.11905 0.12241 0.12716 0.12817 0.13069 0.13251 0.13599 0.13759 0.14042 0.14209 0.14627 0.14959 0.15042 0.15504 0.16297 0.16365 0.16428 0.16810 0.17273 0.17429 0.17725 0.17952 0.18399 0.18525 0.18988 0.19136 0.19226 0.19381 0.19972 0.20513 0.21058 0.21330 0.21744 0.22277 0.22921 0.23047 0.23254 0.23894 0.24306 0.24331 0.24636 0.25182 0.25321 0.25480 0.26657 0.27105 0.27269 0.28007 0.28208 0.28436 0.28613 0.29204 0.29561 0.30088 0.30503 0.31404 0.31504 0.31899 0.32086 0.32839 0.33691 0.34615 0.34761 0.35356 0.35929 0.36107 0.36944 0.37266 0.37399 0.38411 0.39487 0.40180 0.40483 0.42317 0.42897 0.44065 0.44612 0.47975 0.48705 0.49166 0.50051 0.51841 0.52670 0.53606 0.54544 0.55626 0.56498 0.56595 0.57215 0.58438 0.58575 0.58685 0.59248 0.60069 0.60615 0.61161 0.61741 0.62600 0.62998 0.63208 0.63762 0.64319 0.64769 0.65619 0.66487 0.66674 0.66874 0.67426 0.68664 0.69369 0.69531 0.69704 0.70810 0.71406 0.71950 0.72463 0.74123 0.74472 0.76169 0.76427 0.76671 0.77801 0.79005 0.79648 0.79918 0.80650 0.81378 0.81747 0.83297 0.84200 0.85020 0.86442 0.86703 0.87127 0.88486 0.88687 0.89547 0.89666 0.91363 0.91396 0.92251 0.93827 0.94046 0.94611 0.95197 0.96483 0.96811 0.98258 0.98721 0.99976 1.01252 1.02277 1.02452 1.02566 1.04406 1.05296 1.06119 1.07038 1.09804 1.10014 1.10204 1.12812 1.13036 1.13698 1.14959 1.16070 1.17209 1.19424 1.21221 1.26692 1.27099 1.29943 1.32528 1.35483 1.36998 1.39349 1.41823 1.42458 1.43323 1.45635 1.46799 1.47038 1.47696 1.49411 1.52477 1.52985 1.53403 1.53902 1.55295 1.55868 1.56624 1.57604 1.59717 1.60731 1.60891 1.61694 1.62682 1.62843 1.66162 1.66684 1.67282 1.68385 1.68830 1.69915 1.70892 1.71969 1.72702 1.72976 1.74763 1.75404 1.76819 1.77017 1.79040 1.79624 1.81979 1.83304 1.84239 1.84874 1.85254 1.86183 1.87923 1.89509 1.89994 1.91456 1.92113 1.93320 1.93753 1.94812 1.96594 1.97199 1.98147 1.99301 2.00035 2.00445 2.01835 2.02946 2.06121 2.06598 2.07052 2.08801 2.10120 2.10256 2.11359 2.11905 2.15174 2.16975 2.18867 2.20140 2.22781 2.23278 2.24756 2.25072 2.29679 2.32561 2.32668 2.36954 2.38077 2.39049 2.40793 2.44969 2.46463 2.46814 2.49453 2.50038 2.52271 2.53050 2.53259 2.53457 2.56925 2.58242 2.60853 2.60933 2.61521 2.62622 2.65408 2.67390 2.68138 2.68874 2.69834 2.71754 2.72675 2.72865 2.74652 2.75343 2.75708 2.76890 2.77645 2.78954 2.81088 2.81869 2.82681 2.82967 2.84548 2.85017 2.86353 2.88144 2.89255 2.89852 2.92152 2.92572 2.94088 2.96311 2.96857 2.97093 3.02579 3.03037 3.03793 3.06126 3.07249 3.09254 3.12429 3.14905 3.15275 3.21633 3.23530 3.26216 3.28404 3.30423 3.39136 3.42017 3.42651 3.43877 3.48311 3.52307 3.57010 3.58926 3.60274 3.62065 3.68856 3.72687 3.74332 3.78056 3.79381 3.84115 3.85931 3.88118 4.01762 4.07448 4.07813 4.11412 4.16723 4.30692 4.37923 4.46536 4.72767 4.75585 4.82464 4.89490 4.94438 14.75936 23.56175 23.73240 23.96888 23.97540 23.98759 23.99924 24.00304 24.02916 24.13881 24.16666 24.21763 24.23941 24.26489 24.42949 35.57113</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="10">51 52 53 54 55 56 57 58 59 60</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="10">O|O|O|O|O|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="10">-0.46060 -0.44138 -0.42951 -0.39879 -0.34529 -0.08085 -0.05706 -0.01667 -0.00665 0.00864</array>
                        <matrix cols="10"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="457">0.00090 0.00000 0.00002 0.00003 -0.00003 0.00004 -0.00001 0.00001 -0.00227 0.00522 0.00153 0.00001 0.00003 0.00004 -0.00005 0.00007 -0.00002 0.00002 -0.00379 0.00869 0.02905 -0.00132 -0.00183 0.00152 0.00266 -0.00297 0.00186 -0.00134 -0.00311 0.01416 0.12660 0.00208 0.00232 -0.00221 -0.00400 0.00433 -0.00257 0.00167 0.00037 -0.00071 0.00435 -0.04426 -0.05971 0.05734 0.09767 -0.10458 0.06418 -0.03683 -0.00031 -0.00164 -0.00231 -0.00002 -0.00008 -0.00014 0.00011 -0.00039 0.00005 -0.00002 0.01304 -0.03129 0.04818 -0.00216 -0.00292 0.00244 0.00432 -0.00480 0.00280 -0.00203 -0.00669 0.02392 0.17821 0.00340 0.00383 -0.00356 -0.00647 0.00691 -0.00408 0.00258 0.00197 -0.00469 0.00591 -0.07295 -0.09811 0.09149 0.15785 -0.16717 0.10242 -0.05750 -0.00001 -0.00257 -0.01162 0.00131 -0.00035 -0.00128 0.00088 0.00461 -0.00758 0.00061 0.05285 0.00808 0.00446 -0.00226 -0.00206 0.00141 0.00396 -0.01215 0.00674 -0.00492 0.04384 -0.13459 0.18566 0.00356 0.00128 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                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">8   H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">20  N  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
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                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="457">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457</array>
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                               delimiter="|"
                               dictRef="x:label"
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                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="457">1.10455 0.88446 0.20989 0.25255 0.16392 0.77149 0.50182 0.54585 0.42531 0.43740 0.21848 0.07352 0.33726 -0.18448 -0.41112 0.35762 0.02937 0.00496 0.00818 0.01510 0.02718 0.02656 1.10445 0.88455 0.23815 0.22242 0.17398 0.76328 0.52347 0.52025 0.44967 0.42830 0.07094 0.18412 0.35532 -0.22281 0.07695 0.09082 -0.04367 0.00491 0.01493 0.00662 0.02553 0.02655 1.10451 0.88450 0.21719 0.24446 0.16785 0.76845 0.51423 0.53327 0.43512 0.42941 0.20411 0.08074 0.33854 0.11970 -0.01611 0.35257 -0.00910 0.00495 0.01012 0.01333 0.02430 0.02788 1.10443 0.88449 0.23653 0.22939 0.17157 0.76304 0.52036 0.53408 0.44394 0.41093 0.00028 0.25416 0.33957 -0.13646 -0.08647 0.37747 -0.01289 0.00513 0.01777 0.00719 0.02550 0.02199 1.10441 0.88466 0.23139 0.23928 0.16743 0.75469 0.53177 0.53037 0.43325 0.51104 0.16097 0.22833 0.34484 0.01354 -0.06063 0.10611 0.03162 0.00383 0.00845 0.00620 0.02002 0.01982 1.10443 0.88462 0.23941 0.19391 0.19947 0.74845 0.53379 0.47278 0.49824 0.45644 0.24434 0.00184 0.39057 0.07695 -0.07300 0.07810 -0.05193 0.00605 0.01411 0.00919 0.02773 0.03058 1.10446 0.88470 0.23335 0.23631 0.16317 0.75945 0.52955 0.53077 0.42205 0.44850 0.18588 0.23278 0.34434 0.09939 -0.09344 0.02462 0.00427 0.00381 0.00873 0.00663 0.01714 0.02167 0.26958 0.48964 0.00856 -0.02711 0.00579 0.01381 0.00550 1.10437 0.88470 0.23153 0.23316 0.17599 0.75136 0.52214 0.52557 0.44758 0.46378 0.23945 0.13938 0.37566 0.30384 0.13088 -0.12275 0.02643 0.00403 0.00398 0.01147 0.01914 0.01712 0.27085 0.48581 -0.00333 -0.05657 0.00790 0.01123 0.00550 0.27046 0.48720 0.02581 -0.01339 0.01531 0.00427 0.00618 1.10446 0.88465 0.23766 0.23578 0.16069 0.76014 0.53487 0.53374 0.41780 0.49169 0.18243 0.22556 0.33152 0.07966 0.06476 0.06148 0.03184 0.00376 0.01029 0.00524 0.01965 0.02057 0.26999 0.48925 0.00655 -0.03471 0.00645 0.01316 0.00527 1.10444 0.88472 0.23357 0.23554 0.16600 0.75706 0.52926 0.52895 0.42817 0.45588 0.25700 0.14462 0.36044 0.15502 0.09114 -0.06126 0.00366 0.00376 0.00382 0.00976 0.02215 0.01704 0.27122 0.48727 0.00515 -0.04821 0.01488 0.00409 0.00557 1.10451 0.88467 0.23152 0.23867 0.15869 0.76303 0.52896 0.53497 0.40956 0.46520 0.18930 0.22215 0.34318 -0.33191 -0.17602 0.20504 0.02150 0.00371 0.00800 0.00646 0.01738 0.02302 1.10439 0.88479 0.22721 0.24362 0.16626 0.74887 0.52981 0.55458 0.43643 0.51218 0.16765 0.16865 0.38985 -0.07675 -0.44652 -0.01305 0.00240 0.00340 0.00873 0.00387 0.02034 0.02092 0.27169 0.48415 0.01033 -0.07784 0.00786 0.01111 0.00540 1.13291 0.85375 0.20578 0.22323 0.02222 0.67973 0.40421 0.44287 0.06647 0.49577 0.23465 0.17835 0.04438 0.15208 0.03666 0.08439 0.00214 0.00578 0.00160 0.00901 0.02285 0.01801 1.09543 0.89593 0.26684 0.26034 0.25609 0.85926 0.61646 0.60975 0.60640 0.68557 0.41874 0.38730 0.38215 -0.51181 -0.10266 0.01032 -0.05925 0.00945 0.00737 0.00703 0.00479 0.00976 1.10440 0.88480 0.22154 0.23181 0.18207 0.74285 0.52723 0.54628 0.45411 0.53268 0.30180 0.33416 0.17619 0.07929 0.00070 0.02565 -0.02893 0.01455 0.01680 0.00566 0.00742 0.01033 0.27016 0.46544 -0.00625 -0.00292 0.01031 0.00801 0.00364 0.26978 0.46819 0.01215 -0.00064 0.00572 0.01306 0.00316 0.26928 0.46939 -0.00655 0.00374 0.00783 0.00473 0.00931 1.10440 0.88480 0.20988 0.23470 0.19135 0.74170 0.50623 0.55137 0.47065 0.53924 0.25943 0.34774 0.20495 0.08085 -0.00918 0.01911 -0.03820 0.01308 0.01818 0.00449 0.00877 0.01019 0.26986 0.46820 0.00790 0.00318 0.00518 0.01321 0.00355 0.27047 0.46548 0.00491 0.00409 0.01061 0.00788 0.00352 0.26928 0.46971 -0.01409 -0.00276 0.00580 0.00531 0.01073 0.26242 0.55479 0.14625 -0.00563 0.00499 0.00883 0.00051 0.26444 0.59016 0.17767 -0.07813 0.00934 0.00323 0.00053 0.26207 0.38266 0.04782 0.00683 0.01814 0.01458 0.00685</matrix>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="31">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="31">C C C C C C C H C H H C H C H C C H B N C H H H C H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="31">0.200116 0.101253 -0.450025 -0.111975 -0.271420 -0.086071 -0.168149 0.234237 -0.488815 0.278609 0.204158 -0.398220 0.244044 -0.330731 0.260049 0.148438 0.342366 0.287293 -0.316831 0.284725 -0.371384 0.251619 0.228586 0.242277 -0.353741 0.228911 0.233022 0.256013 0.027852 0.032752 0.261043</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</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="16">1 2 3 4 5 6 7 9 12 14 16 17 19 20 21 25</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">C C C C C C C C C C C C B N C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">0.200116 0.101253 -0.450025 -0.111975 -0.037184 -0.086071 0.110460 -0.284657 -0.154177 -0.070682 0.435730 0.342366 -0.256226 0.545768 0.351098 0.364205</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.polariz">
                     <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">286.806 -21.377 242.554 -5.844 5.566 111.902</array>
                     <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">255.217 -12.896 232.482 -4.293 4.713 122.300</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-0.0004 -0.0003 -0.0003 9.8465 12.9521 26.8765 74.2134 100.2287 118.2881</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="87">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
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                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">192.96749999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C14H15BN/c1-16(2)12-8-4-6-10-9-5-3-7-11(15)13(9)14(10)12/h3-8,16H,15H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,25,14,7,12,5,16,9,2,3,17,6,1,4,19,20/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.4/rA:31nC3C3C3C3C3C3C3HC3HHC3HC3HC3C3HBN4CHHHCHHHHHH/rB:s1;s2;s1s3;s3;s4;s5;s5;s6s7;s7;s9;s2;s12;s12;s14;s14;s1s16;s16;s17;s6;s20;s21;s21;s21;s20;s25;s25;s25;s19;s19;s20;/rC:1.1905,-.2614,-.0694;1.7712,1.022,-.0345;.4002,1.6497,.0298;-.1802,.3578,-.0062;-.3494,2.7875,.0961;-1.5297,.1984,.0235;-1.7539,2.6042,.1289;.0787,3.7811,.1239;-2.337,1.3534,.0948;-2.3972,3.4741,.182;-3.417,1.2714,.1224;3.1274,1.1984,-.0679;3.6021,2.1715,-.0432;3.9012,.0151,-.1382;4.9812,.0979,-.1677;3.3209,-1.239,-.1712;1.9067,-1.4389,-.1383;3.9622,-2.112,-.225;1.2568,-2.8267,-.1759;-2.1273,-1.1469,-.0092;-2.7994,-1.5013,1.2813;-3.6433,-.8302,1.4284;-3.1428,-2.5327,1.2199;-2.0786,-1.3824,2.0876;-3.0271,-1.3533,-1.1872;-3.3225,-2.4005,-1.2134;-3.9042,-.7199,-1.0738;-2.4801,-1.0841,-2.088;1.8989,-3.8278,-.2318;.0562,-2.9296,-.1486;-1.3414,-1.7977,-.1213;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
