<?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-IRENE3734</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">ZOUBRITL</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">MeQHBPh2 TS1 init</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Mar-2021</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">3-Jul-2019</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.01</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=(ModRedundant)</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="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="3.13142"
                        y3="1.6639"
                        z3="0.8298"/>
                  <atom elementType="H"
                        id="a2"
                        x3="3.84128"
                        y3="2.34465"
                        z3="1.26685"/>
                  <atom elementType="C"
                        id="a3"
                        x3="3.00601"
                        y3="0.29938"
                        z3="0.86716"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.08924"
                        y3="2.09451"
                        z3="0.07653"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.33889"
                        y3="1.08999"
                        z3="-0.34892"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.89859"
                        y3="0.02045"
                        z3="0.12946"/>
                  <atom elementType="B"
                        id="a7"
                        x3="3.65688"
                        y3="-1.07307"
                        z3="1.34718"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.73615"
                        y3="3.46517"
                        z3="-0.25927"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.90668"
                        y3="3.42909"
                        z3="-0.96123"/>
                  <atom elementType="H"
                        id="a10"
                        x3="1.43669"
                        y3="3.9995"
                        z3="0.64199"/>
                  <atom elementType="H"
                        id="a11"
                        x3="2.59115"
                        y3="3.95796"
                        z3="-0.72026"/>
                  <atom elementType="C"
                        id="a12"
                        x3="5.02088"
                        y3="-1.48093"
                        z3="0.58934"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.14364"
                        y3="-2.46282"
                        z3="-0.38126"/>
                  <atom elementType="C"
                        id="a14"
                        x3="6.18702"
                        y3="-0.80285"
                        z3="0.91307"/>
                  <atom elementType="C"
                        id="a15"
                        x3="6.35164"
                        y3="-2.76627"
                        z3="-0.9922"/>
                  <atom elementType="C"
                        id="a16"
                        x3="7.41161"
                        y3="-1.07279"
                        z3="0.32794"/>
                  <atom elementType="C"
                        id="a17"
                        x3="7.49195"
                        y3="-2.06707"
                        z3="-0.63431"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.62795"
                        y3="-1.47567"
                        z3="2.90397"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.68634"
                        y3="-2.81158"
                        z3="3.28232"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.59629"
                        y3="-0.55946"
                        z3="3.9461"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.70028"
                        y3="-3.23029"
                        z3="4.60138"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.61514"
                        y3="-0.93649"
                        z3="5.28073"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.66493"
                        y3="-2.28023"
                        z3="5.60973"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.1793"
                        y3="-1.35838"
                        z3="0.39579"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.72398"
                        y3="-1.96399"
                        z3="0.81018"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.5686"
                        y3="0.49156"
                        z3="3.74736"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.59339"
                        y3="-0.20004"
                        z3="6.05667"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.67765"
                        y3="-2.58352"
                        z3="6.63576"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.71423"
                        y3="-3.56911"
                        z3="2.52716"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.73856"
                        y3="-4.27044"
                        z3="4.84941"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.28874"
                        y3="-3.02529"
                        z3="-0.6938"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.4107"
                        y3="-3.53209"
                        z3="-1.73713"/>
                  <atom elementType="H"
                        id="a33"
                        x3="8.42921"
                        y3="-2.29075"
                        z3="-1.09951"/>
                  <atom elementType="H"
                        id="a34"
                        x3="8.28837"
                        y3="-0.52578"
                        z3="0.60541"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.15082"
                        y3="-0.02658"
                        z3="1.6486"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
               </bondArray>
               <formula concise="C15H16BN3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">232.9915999999999</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C15H15BN3.H/c1-19-12-15(17-18-19)16(13-8-4-2-5-9-13)14-10-6-3-7-11-14;/h2-12,16H,1H3;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,17,23,15,16,21,22,13,14,19,20,1,12,18,3,7,6,5,4;24/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,17.2,18.2;/rA:35nC3HC3NN2N2B4CHHHC3C3C3C3C3C3C3C3C3C3C3C3H0HHHHHHHHHHH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s12;s12;s13;s14;s15s16;s7;s18;s18;s19;s20;s21s22;;s7;s20;s22;s23;s19;s21;s13;s15;s17;s16;s14;/rC:3.1314,1.6639,.8298;3.8413,2.3447,1.2669;3.006,.2994,.8672;2.0892,2.0945,.0765;1.3389,1.09,-.3489;1.8986,.0204,.1295;3.6569,-1.0731,1.3472;1.7362,3.4652,-.2593;.9067,3.4291,-.9612;1.4367,3.9995,.642;2.5911,3.958,-.7203;5.0209,-1.4809,.5893;5.1436,-2.4628,-.3813;6.187,-.8028,.9131;6.3516,-2.7663,-.9922;7.4116,-1.0728,.3279;7.492,-2.0671,-.6343;3.6279,-1.4757,2.904;3.6863,-2.8116,3.2823;3.5963,-.5595,3.9461;3.7003,-3.2303,4.6014;3.6151,-.9365,5.2807;3.6649,-2.2802,5.6097;2.1793,-1.3584,.3958;2.724,-1.964,.8102;3.5686,.4916,3.7474;3.5934,-.2,6.0567;3.6776,-2.5835,6.6358;3.7142,-3.5691,2.5272;3.7386,-4.2704,4.8494;4.2887,-3.0253,-.6938;6.4107,-3.5321,-1.7371;8.4292,-2.2908,-1.0995;8.2884,-.5258,.6054;6.1508,-.0266,1.6486;</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.01/system/default/g16/g16</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="1">Output=MeQHBPh2_TS1.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=64</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=30GB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=MeQHBPh2_TS1_init.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title"># opt=(ModRedundant) wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm p</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/6=300,18=120,19=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">MeQHBPh2 TS1 init</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101"/>
                     <scalar dataType="xsd:string" dictRef="x:l101">Add virtual bond connecting atoms H25        and H24        Dist= 1.73D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">The following ModRedundant input section has been read:</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">B       7      25 F</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">B      24      25 F</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">B       6      24 F</scalar>
                     <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="38">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 1 1 3 3 4 4 5 6 7 7 7 8 8 8 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">2 3 4 6 7 5 8 6 24 12 18 25 9 10 11 13 14 15 31 16 35 17 32 17 34 33 19 20 21 29 22 26 23 30 23 27 28 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.0763 1.3708 1.3561 1.3595 1.593 1.3241 1.4547 1.2985 1.4321 1.6128 1.6083 1.3973 1.0872 1.0897 1.0892 1.3861 1.3873 1.3873 1.07 1.3838 1.07 1.3847 1.07 1.386 1.07 1.07 1.3897 1.388 1.384 1.07 1.387 1.07 1.3859 1.07 1.3843 1.07 1.07 0.9139</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|Frozen|estimate D2E/DX2|estimate D2E/DX2|Frozen|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|Frozen</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="60">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">2 2 3 1 1 6 1 1 5 4 3 3 3 3 12 12 18 4 4 4 9 9 10 7 7 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 7 7 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">1 1 1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">3 4 4 6 7 7 5 8 8 6 5 12 18 25 18 25 25 9 10 11 10 11 11 13 14 14 15 31 31 16 35 35 17 32 32 17 34 34 16 33 33 19 20 20 21 29 29 22 26 26 23 30 30 23 27 27 22 28 28 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">132.7575 122.1139 105.1248 105.305 145.9393 108.636 111.907 127.8762 120.2068 105.2039 112.4591 114.9504 120.0007 99.2493 114.0011 102.8747 101.5597 107.6348 109.7434 109.4788 109.9137 109.915 110.1154 125.6678 118.5325 115.7991 122.7135 120.408 116.8784 123.3582 119.1168 117.5246 119.5265 120.7439 119.7295 118.9999 121.0479 119.952 119.6013 120.2275 120.171 120.2277 124.1912 115.5376 123.4178 119.3091 117.2711 122.87 120.6323 116.4929 119.0651 121.023 119.9119 119.5403 120.6923 119.7673 119.5666 120.2041 120.2293 98.6071</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="88">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">2 2 4 4 2 2 3 3 1 7 1 1 1 6 6 6 1 8 1 1 1 5 5 5 4 3 3 18 18 25 25 3 3 12 12 25 25 3 12 18 7 7 14 14 7 7 13 13 12 12 31 31 12 12 35 35 13 13 32 32 14 14 34 34 7 7 20 20 7 7 19 19 18 18 29 29 18 18 26 26 19 19 30 30 20 20 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">3 3 3 3 4 4 4 4 6 6 7 7 7 7 7 7 5 5 8 8 8 8 8 8 6 12 12 12 12 12 12 18 18 18 18 18 18 25 25 25 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="88">6 7 6 7 5 8 5 8 5 5 12 18 25 12 18 25 6 6 9 10 11 9 10 11 3 13 14 13 14 13 14 19 20 19 20 19 20 24 24 24 15 31 15 31 16 35 16 35 17 32 17 32 17 34 17 34 16 33 16 33 15 33 15 33 21 29 21 29 22 26 22 26 23 30 23 30 23 27 23 27 22 28 22 28 21 28 21 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="88">179.4221 -5.4839 0.1381 175.2321 -179.4526 -0.6152 -0.0733 178.7641 -0.1674 -177.2699 -68.2815 73.5922 -177.2324 106.7245 -111.4018 -2.2264 -0.0268 -178.965 174.2173 -66.1912 54.7743 -7.0308 112.5607 -126.4738 0.1217 -104.9102 74.8011 110.9128 -69.3759 1.8394 -178.4493 154.5565 -27.9528 -63.2327 114.2579 46.6459 -135.8635 2.222 -116.1786 125.616 -179.8233 0.2846 0.4584 -179.4337 179.8521 -0.3897 -0.4084 179.3498 -0.2347 179.8966 179.661 -0.2077 0.1316 179.9567 -179.6302 0.1949 -0.0689 -179.8975 179.8011 -0.0274 0.1185 179.9471 -179.7086 0.12 178.2996 -2.2377 0.5999 -179.9373 -177.8693 1.3076 -0.2722 178.9047 -0.5121 179.5413 -179.9851 0.0683 -0.1319 179.757 -179.3406 0.5483 0.0687 -179.8331 -179.9841 0.1141 0.238 -179.8602 -179.6519 0.2499</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 out of a maximum of 210</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="186">0.00021 0.00067 0.00457 0.00496 0.00642 0.01425 0.01511 0.01568 0.01832 0.02083 0.02236 0.02258 0.02267 0.02270 0.02273 0.02276 0.02280 0.02283 0.02287 0.02290 0.02292 0.02304 0.02306 0.02351 0.02444 0.03097 0.03812 0.04603 0.05301 0.07593 0.07871 0.08437 0.09735 0.14535 0.15511 0.15975 0.15996 0.15999 0.16000 0.16002 0.16004 0.16008 0.16013 0.16025 0.16051 0.16060 0.16167 0.17315 0.18141 0.21853 0.21867 0.21997 0.22014 0.22255 0.22566 0.23010 0.23425 0.24258 0.24849 0.25076 0.25813 0.26562 0.30471 0.34829 0.34888 0.35026 0.35168 0.36486 0.37037 0.37228 0.37230 0.37230 0.37232 0.37235 0.37263 0.37340 0.37535 0.38175 0.38421 0.43285 0.43501 0.43913 0.44244 0.46830 0.47337 0.47875 0.47977 0.48102 0.48175 0.48218 0.48517 0.49056 0.52459 0.56150 0.60002 0.65253 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-2.09288882e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="186">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="186">2.03729 2.59689 2.57016 2.57568 3.03030 2.50771 2.74551 2.46365 2.70625 3.03249 3.02041 2.64050 2.05668 2.06170 2.06152 2.65185 2.64691 2.62806 2.05750 2.63522 2.05365 2.63496 2.05282 2.62917 2.05285 2.05229 2.65360 2.64714 2.62899 2.05545 2.63401 2.05492 2.63422 2.05263 2.62983 2.05287 2.05226 1.72697 2.31889 2.12617 1.83811 1.83502 2.53121 1.91643 1.95166 2.23630 2.09523 1.83544 1.96455 2.00411 2.04987 1.69856 2.07106 1.76485 1.77692 1.87739 1.91742 1.91663 1.91693 1.91716 1.91792 2.11162 2.12479 2.04548 2.12544 2.08128 2.07646 2.12138 2.08191 2.07989 2.09273 2.09511 2.09535 2.09604 2.09203 2.09511 2.08524 2.09833 2.09962 2.10831 2.13088 2.04399 2.12451 2.07940 2.07927 2.12420 2.08274 2.07625 2.09364 2.09454 2.09501 2.09418 2.09396 2.09503 2.08579 2.09838 2.09901 1.76627 -3.13439 -0.03511 0.00195 3.10122 3.13451 -0.00645 -0.00254 3.13968 -0.00081 -3.11663 -1.26023 1.30025 -3.10822 1.83794 -1.88475 -0.01004 0.00204 -3.14012 3.12681 -1.07038 1.04098 -0.01411 2.07189 -2.09994 -0.00071 -0.93077 2.15474 2.79940 -0.39827 0.87621 -2.32146 2.95277 -0.18363 -0.79264 2.35414 1.12383 -2.01258 0.00644 -2.03861 2.10275 3.09524 -0.04928 0.00727 -3.13725 -3.08559 0.05582 0.00195 -3.13982 -0.01001 3.13247 3.13451 -0.00621 -0.00842 3.13807 3.13336 -0.00334 0.00333 -3.13965 -3.13914 0.00106 0.00568 -3.13452 -3.14082 0.00217 -3.13828 0.00745 -0.00163 -3.13908 -3.13620 0.00622 0.01040 -3.13036 -0.00623 3.13785 3.13122 -0.00788 -0.01131 3.13520 3.12946 -0.00723 0.00547 -3.13718 -3.13861 0.00192 0.00310 -3.13744 3.13978 -0.00076</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="186">0.00000 -0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00003 0.00000 -0.00008 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00002 0.00002 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00003 -0.00002 0.00000 0.00005 -0.00005 0.00003 -0.00001 -0.00003 -0.00004 0.00003 0.00013 -0.00012 0.00008 -0.00002 -0.00008 0.00002 -0.00001 -0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00005 -0.00005 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00008 -0.00004 -0.00004 0.00003 0.00000 -0.00003 0.00003 0.00009 -0.00012 0.00001 -0.00000 -0.00001 0.00000 -0.00003 0.00003 -0.00003 -0.00002 0.00005 -0.00014 -0.00019 -0.00015 -0.00001 0.00003 0.00014 0.00022 -0.00002 0.00006 0.00003 0.00001 -0.00008 -0.00010 -0.00006 -0.00004 -0.00006 -0.00002 0.00004 -0.00003 -0.00040 -0.00039 -0.00040 -0.00031 -0.00031 -0.00031 -0.00005 0.00006 0.00013 0.00012 0.00019 0.00015 0.00022 -0.00026 -0.00024 -0.00023 -0.00021 -0.00032 -0.00031 0.00008 -0.00007 -0.00002 0.00004 0.00001 -0.00004 -0.00006 -0.00006 -0.00007 0.00001 -0.00000 0.00004 0.00006 0.00006 0.00009 0.00002 0.00004 0.00003 0.00005 -0.00001 -0.00006 -0.00003 -0.00009 -0.00002 0.00003 -0.00004 0.00002 0.00005 0.00007 0.00004 0.00006 -0.00009 -0.00016 -0.00008 -0.00015 0.00004 0.00009 0.00001 0.00007 0.00005 0.00014 0.00012 0.00021 -0.00007 -0.00006 -0.00013 -0.00012 0.00003 0.00002 -0.00006 -0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="186">-0.00001 0.00006 -0.00002 -0.00000 0.00003 -0.00001 0.00002 0.00003 0.00000 0.00007 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00006 0.00007 -0.00000 -0.00004 0.00004 -0.00011 0.00003 0.00008 0.00013 -0.00008 -0.00007 0.00009 -0.00005 -0.00001 0.00008 -0.00004 0.00001 0.00002 0.00002 -0.00001 -0.00002 -0.00002 0.00001 -0.00002 0.00001 -0.00000 -0.00004 0.00004 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00009 0.00006 0.00003 -0.00002 0.00000 0.00002 -0.00002 -0.00006 0.00008 -0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00002 0.00002 0.00002 -0.00004 0.00003 0.00017 0.00031 -0.00000 0.00014 -0.00015 -0.00021 -0.00001 -0.00006 0.00001 -0.00008 0.00009 0.00010 0.00005 0.00024 0.00025 0.00020 0.00001 0.00006 0.00002 0.00002 0.00002 -0.00005 -0.00005 -0.00004 -0.00001 0.00019 0.00019 0.00014 0.00014 0.00014 0.00014 -0.00016 -0.00023 -0.00017 -0.00024 -0.00010 -0.00017 -0.00027 -0.00020 -0.00021 -0.00001 0.00001 -0.00001 0.00001 0.00003 0.00004 0.00003 0.00004 -0.00001 -0.00003 -0.00003 -0.00005 -0.00002 -0.00004 -0.00003 -0.00005 0.00002 0.00007 0.00004 0.00008 -0.00001 -0.00005 0.00001 -0.00003 -0.00007 -0.00009 -0.00000 -0.00002 0.00010 0.00017 0.00003 0.00010 -0.00003 -0.00008 -0.00001 -0.00006 -0.00002 -0.00010 -0.00010 -0.00017 0.00004 0.00003 0.00009 0.00007 -0.00001 0.00000 0.00006 0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="186">-0.00000 0.00003 -0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00003 0.00005 -0.00000 0.00001 -0.00000 -0.00008 0.00003 0.00005 0.00009 -0.00005 0.00007 -0.00003 0.00003 -0.00003 -0.00000 -0.00002 0.00000 0.00002 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00003 -0.00003 -0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00010 -0.00003 0.00016 -0.00001 0.00017 -0.00001 0.00001 -0.00002 -0.00000 0.00004 -0.00007 0.00001 0.00000 -0.00002 0.00020 0.00019 0.00017 0.00005 0.00003 -0.00038 -0.00038 -0.00038 -0.00036 -0.00035 -0.00035 -0.00006 0.00025 0.00032 0.00026 0.00033 0.00030 0.00037 -0.00041 -0.00047 -0.00039 -0.00045 -0.00042 -0.00048 -0.00019 -0.00027 -0.00023 0.00002 0.00002 -0.00005 -0.00005 -0.00004 -0.00004 0.00003 0.00003 0.00002 0.00003 0.00003 0.00004 0.00001 0.00000 0.00000 -0.00000 0.00002 0.00001 0.00001 -0.00000 -0.00003 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 0.00004 0.00004 0.00001 0.00001 -0.00005 -0.00004 0.00000 0.00001 -0.00000 0.00001 0.00002 0.00004 0.00002 0.00004 -0.00003 -0.00003 -0.00004 -0.00004 0.00002 0.00002 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="186">2.03729 2.59692 2.57016 2.57569 3.03032 2.50771 2.74553 2.46366 2.70625 3.03248 3.02042 2.64050 2.05668 2.06171 2.06152 2.65186 2.64691 2.62806 2.05751 2.63522 2.05366 2.63496 2.05282 2.62917 2.05285 2.05229 2.65359 2.64714 2.62900 2.05546 2.63401 2.05493 2.63422 2.05263 2.62983 2.05287 2.05226 1.72697 2.31888 2.12615 1.83815 1.83501 2.53122 1.91643 1.95158 2.23633 2.09527 1.83552 1.96450 2.00418 2.04984 1.69858 2.07103 1.76485 1.77691 1.87740 1.91745 1.91663 1.91692 1.91716 1.91791 2.11162 2.12480 2.04548 2.12544 2.08129 2.07645 2.12139 2.08191 2.07989 2.09273 2.09510 2.09535 2.09604 2.09203 2.09511 2.08524 2.09833 2.09962 2.10830 2.13090 2.04397 2.12452 2.07940 2.07925 2.12420 2.08277 2.07622 2.09364 2.09453 2.09502 2.09419 2.09395 2.09504 2.08578 2.09838 2.09902 1.76617 -3.13442 -0.03495 0.00193 3.10140 3.13450 -0.00644 -0.00257 3.13968 -0.00077 -3.11670 -1.26022 1.30026 -3.10824 1.83814 -1.88456 -0.00987 0.00209 -3.14009 3.12643 -1.07075 1.04060 -0.01446 2.07154 -2.10029 -0.00077 -0.93052 2.15506 2.79966 -0.39794 0.87651 -2.32109 2.95236 -0.18410 -0.79303 2.35369 1.12340 -2.01306 0.00625 -2.03888 2.10253 3.09527 -0.04926 0.00722 -3.13730 -3.08563 0.05579 0.00199 -3.13979 -0.00998 3.13250 3.13454 -0.00617 -0.00841 3.13807 3.13336 -0.00334 0.00335 -3.13964 -3.13914 0.00106 0.00565 -3.13454 -3.14084 0.00215 -3.13830 0.00744 -0.00159 -3.13904 -3.13619 0.00624 0.01035 -3.13041 -0.00622 3.13786 3.13122 -0.00788 -0.01129 3.13523 3.12947 -0.00719 0.00544 -3.13722 -3.13865 0.00188 0.00312 -3.13741 3.13978 -0.00075</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">0.000030 0.000004 0.001566 0.000365</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">-7.721870e-09</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="38">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 1 1 3 3 4 4 5 6 7 7 7 8 8 8 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">2 3 4 6 7 5 8 6 24 12 18 25 9 10 11 13 14 15 31 16 35 17 32 17 34 33 19 20 21 29 22 26 23 30 23 27 28 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.0781 1.3742 1.3601 1.363 1.6036 1.327 1.4529 1.3037 1.4321 1.6047 1.5983 1.3973 1.0883 1.091 1.0909 1.4033 1.4007 1.3907 1.0888 1.3945 1.0867 1.3944 1.0863 1.3913 1.0863 1.086 1.4042 1.4008 1.3912 1.0877 1.3939 1.0874 1.394 1.0862 1.3916 1.0863 1.086 0.9139</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0074|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0101|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0065</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="60">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">2 2 3 1 1 6 1 1 5 4 3 3 3 3 12 12 18 4 4 4 9 9 10 7 7 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 7 7 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">1 1 1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">3 4 4 6 7 7 5 8 8 6 5 12 18 25 18 25 25 9 10 11 10 11 11 13 14 14 15 31 31 16 35 35 17 32 32 17 34 34 16 33 33 19 20 20 21 29 29 22 26 26 23 30 30 23 27 27 22 28 28 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">132.8628 121.8208 105.3157 105.1387 145.0277 109.8034 111.8219 128.1304 120.0477 105.1628 112.5607 114.8271 117.4489 97.3201 118.663 101.1187 101.8102 107.5667 109.8603 109.8148 109.8318 109.8453 109.8885 120.9871 121.7417 117.1974 121.779 119.2484 118.9724 121.5463 119.2848 119.1689 119.9045 120.0408 120.0547 120.0944 119.8642 120.0408 119.4752 120.2253 120.2995 120.7973 122.0903 117.1117 121.7254 119.1407 119.1335 121.7075 119.3321 118.9604 119.9567 120.0081 120.0351 119.9877 119.9753 120.0363 119.5072 120.2283 120.2644 101.2</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="87">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">2 2 4 4 2 2 3 3 1 7 1 1 1 6 6 6 1 8 1 1 1 5 5 5 4 3 3 18 18 25 25 3 3 12 12 25 25 3 12 18 7 7 14 14 7 7 13 13 12 12 31 31 12 12 35 35 13 13 32 32 14 14 34 34 7 7 20 20 7 7 19 19 18 18 29 29 18 18 26 26 19 19 30 30 20 20 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">3 3 3 3 4 4 4 4 6 6 7 7 7 7 7 7 5 5 8 8 8 8 8 8 6 12 12 12 12 12 12 18 18 18 18 18 18 25 25 25 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="87">6 7 6 7 5 8 5 8 5 5 12 18 25 12 18 25 6 6 9 10 11 9 10 11 3 13 14 13 14 13 14 19 20 19 20 19 20 24 24 24 15 31 15 31 16 35 16 35 17 32 17 32 17 34 17 34 16 33 16 33 15 33 15 33 21 29 21 29 22 26 22 26 23 30 23 30 23 27 23 27 22 28 22 28 21 28 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="87">-179.5873 -2.0118 0.1115 177.6869 179.5944 -0.3695 -0.1457 179.8903 -0.0465 -178.5698 -72.2061 74.4991 -178.088 105.3064 -107.9885 -0.5755 0.117 -179.9158 179.1531 -61.328 59.6438 -0.8082 118.7107 -120.3175 -0.041 -53.3293 123.4576 160.394 -22.8191 50.2031 -133.01 169.1815 -10.5212 -45.415 134.8824 64.3906 -115.3121 0.3691 -116.8037 120.4788 177.3444 -2.8234 0.4164 -179.7513 -176.7912 3.1983 0.112 -179.8985 -0.5734 179.4771 179.594 -0.3556 -0.4824 179.7982 179.528 -0.1914 0.1909 -179.8887 -179.8596 0.0608 0.3255 -179.5948 -179.9556 0.1241 -179.8104 0.4271 -0.0934 -179.8559 -179.6911 0.3566 0.5959 -179.3565 -0.3567 179.7858 179.4058 -0.4517 -0.6478 179.6335 179.3047 -0.414 0.3133 -179.7474 -179.8292 0.1101 0.1775 -179.7618 179.896</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">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">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">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">5</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">6</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">7</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">8</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">9</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">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">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">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">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">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">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">19</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">20</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">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">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">23</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">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">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">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 cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">32</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">33</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">34</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">35</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">35</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                              <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                              <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="3.131415"
                                 y3="1.663901"
                                 z3="0.829797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a2"
                                 x3="3.841281"
                                 y3="2.344654"
                                 z3="1.266849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="3.006007"
                                 y3="0.299377"
                                 z3="0.867161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.089238"
                                 y3="2.094515"
                                 z3="0.076526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.338885"
                                 y3="1.089988"
                                 z3="-0.348921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.898593"
                                 y3="0.020446"
                                 z3="0.129459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a7"
                                 x3="3.65688"
                                 y3="-1.073066"
                                 z3="1.34718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.736149"
                                 y3="3.46517"
                                 z3="-0.259266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.906678"
                                 y3="3.429092"
                                 z3="-0.961227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="1.436691"
                                 y3="3.999502"
                                 z3="0.641991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="2.591148"
                                 y3="3.957961"
                                 z3="-0.720259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.020875"
                                 y3="-1.48093"
                                 z3="0.589338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.143637"
                                 y3="-2.462824"
                                 z3="-0.381263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="6.187019"
                                 y3="-0.802845"
                                 z3="0.913074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="6.351641"
                                 y3="-2.766265"
                                 z3="-0.992202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="7.411611"
                                 y3="-1.072788"
                                 z3="0.327942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="7.491948"
                                 y3="-2.067069"
                                 z3="-0.634311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.627949"
                                 y3="-1.475672"
                                 z3="2.903968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.686344"
                                 y3="-2.811579"
                                 z3="3.282321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.596285"
                                 y3="-0.559458"
                                 z3="3.946099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.700275"
                                 y3="-3.230287"
                                 z3="4.601381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.615136"
                                 y3="-0.936485"
                                 z3="5.280732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.664932"
                                 y3="-2.280231"
                                 z3="5.609728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.179297"
                                 y3="-1.358376"
                                 z3="0.39579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.723976"
                                 y3="-1.96399"
                                 z3="0.810179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.568596"
                                 y3="0.491558"
                                 z3="3.747357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.593386"
                                 y3="-0.200038"
                                 z3="6.056665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.677652"
                                 y3="-2.583524"
                                 z3="6.635765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.714231"
                                 y3="-3.569107"
                                 z3="2.527157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.738563"
                                 y3="-4.27044"
                                 z3="4.849406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.288741"
                                 y3="-3.025295"
                                 z3="-0.693801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.4107"
                                 y3="-3.532092"
                                 z3="-1.737132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="8.42921"
                                 y3="-2.290752"
                                 z3="-1.099506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="8.288367"
                                 y3="-0.525785"
                                 z3="0.605406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.150823"
                                 y3="-0.026579"
                                 z3="1.648602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a30" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a23 a28" order="S"/>
                        </bondArray>
                        <formula concise="C15H16BN3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">232.9915999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C15H15BN3.H/c1-19-12-15(17-18-19)16(13-8-4-2-5-9-13)14-10-6-3-7-11-14;/h2-12,16H,1H3;">
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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">3PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                     </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="346">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="346">1   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|2   H  1S|2S|3PX|3PY|3PZ|3   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4   N  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5   N  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6   N  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|7   B  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|9   H  1S|2S|3PX|3PY|3PZ|10  H  1S|2S|3PX|3PY|3PZ|11  H  1S|2S|3PX|3PY|3PZ|12  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|13  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|14  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|15  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|16  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|17  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|18  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|19  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|20  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|21  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|22  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|23  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|24  H  1S|2S|3PX|3PY|3PZ|25  H  1S|2S|3PX|3PY|3PZ|26  H  1S|2S|3PX|3PY|3PZ|27  H  1S|2S|3PX|3PY|3PZ|28  H  1S|2S|3PX|3PY|3PZ|29  H  1S|2S|3PX|3PY|3PZ|30  H  1S|2S|3PX|3PY|3PZ|31  H  1S|2S|3PX|3PY|3PZ|32  H  1S|2S|3PX|3PY|3PZ|33  H  1S|2S|3PX|3PY|3PZ|34  H  1S|2S|3PX|3PY|3PZ|35  H  1S|2S|3PX|3PY|3PZ</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="346">1.99610 0.68147 0.67075 0.76550 0.64393 0.42760 0.23179 0.22025 0.32604 0.00694 0.00853 0.00931 0.01101 0.01362 0.52460 0.27564 0.00498 0.00401 0.00370 1.99681 0.68699 0.65781 0.78534 0.61172 0.48229 0.16122 0.12228 0.26660 0.00716 0.00903 0.00832 0.01423 0.00964 1.99700 0.78677 0.83258 0.81123 0.86316 0.72800 0.37363 0.30686 0.47656 0.01128 0.00771 0.01248 0.01713 0.01637 1.99730 0.83979 0.85594 0.68462 0.79099 0.82782 0.40848 0.14466 0.43220 0.00955 0.00916 0.01834 0.01146 0.02341 1.99740 0.80850 0.78699 0.87279 0.76168 0.85237 0.37728 0.42203 0.44660 0.00964 0.00740 0.01099 0.01420 0.01348 1.99686 0.54321 0.48410 0.47226 0.58025 0.33231 0.18031 0.15476 0.22647 0.01347 0.01554 0.01100 0.00884 0.01397 1.99622 0.66127 0.75097 0.61244 0.74900 0.57260 0.34718 0.16027 0.34709 0.00540 0.00768 0.01014 0.01046 0.00806 0.52314 0.27722 0.00528 0.00141 0.00442 0.52647 0.28364 0.00271 0.00284 0.00543 0.52639 0.28537 0.00507 0.00267 0.00328 1.99689 0.67734 0.76186 0.65286 0.64606 0.49176 0.15581 0.22775 0.25043 0.00655 0.00679 0.00512 0.00751 0.00781 1.99658 0.67706 0.74217 0.66820 0.66064 0.50703 0.25618 0.32398 0.32226 0.00678 0.00844 0.00483 0.00673 0.01011 1.99657 0.67713 0.75595 0.66461 0.65337 0.50635 0.19377 0.34829 0.35440 0.00432 0.00811 0.00639 0.01002 0.00807 1.99656 0.67825 0.75664 0.66257 0.65328 0.48124 0.18308 0.32737 0.33746 0.00434 0.00806 0.00588 0.00884 0.00840 1.99657 0.67824 0.74701 0.66729 0.65902 0.48030 0.22809 0.30979 0.31142 0.00699 0.00736 0.00492 0.00720 0.00922 1.99653 0.67768 0.74512 0.67098 0.65819 0.49285 0.25137 0.29498 0.32242 0.00577 0.00830 0.00503 0.00912 0.00737 1.99693 0.67493 0.53563 0.75055 0.77561 0.50782 0.37390 0.11309 0.14719 0.00750 0.00417 0.01100 0.00511 0.00574 1.99657 0.67840 0.55718 0.75922 0.75420 0.50911 0.43270 0.21872 0.22612 0.00819 0.00432 0.01527 0.00471 0.00433 1.99658 0.67749 0.55907 0.74757 0.76198 0.51133 0.44452 0.25978 0.19369 0.01201 0.00651 0.01010 0.00608 0.00219 1.99657 0.67828 0.56042 0.74954 0.76404 0.48114 0.43455 0.23622 0.17952 0.01027 0.00629 0.01118 0.00533 0.00249 1.99656 0.67793 0.56201 0.75578 0.75589 0.48043 0.43661 0.20544 0.20803 0.00834 0.00422 0.01376 0.00465 0.00452 1.99653 0.67849 0.55870 0.76335 0.75092 0.49322 0.43209 0.17741 0.25634 0.01044 0.00260 0.01127 0.00511 0.00628 0.40766 0.29598 0.00846 0.01430 0.00520 0.54828 0.49680 0.00206 0.00564 0.00176 0.54235 0.35415 0.00285 0.00733 0.00227 0.54021 0.32865 0.00284 0.00461 0.00490 0.54038 0.32746 0.00281 0.00246 0.00710 0.54197 0.34038 0.00278 0.00474 0.00489 0.53979 0.32523 0.00281 0.00726 0.00226 0.54205 0.34326 0.00566 0.00390 0.00289 0.54006 0.32730 0.00203 0.00522 0.00510 0.54039 0.32883 0.00628 0.00263 0.00347 0.54000 0.32745 0.00575 0.00380 0.00279 0.54291 0.34497 0.00210 0.00517 0.00513</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.7919 5.6462 -0.8120</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.7590</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-119.4368 -88.9426 -111.6579</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">17.3503 -4.2516 5.7677</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-12.7577 17.7365 -4.9788 17.3503 -4.2516 5.7677</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-1366.2487 291.5206 -461.1864 -397.0358 153.3143 -199.1247 -445.7336 85.1781 -160.4424 32.1374</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12796.6729 -2450.1788 -4114.8472 1944.8141 -2054.7106 1685.9238 746.6747 -1653.0409 744.5828 -2531.6799 -2967.4122 -1102.6075 486.6101 -598.4294 538.4047</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="3.124088"
                                 y3="1.573405"
                                 z3="0.791541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a2"
                                 x3="3.83212"
                                 y3="2.295817"
                                 z3="1.164482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="3.054354"
                                 y3="0.203512"
                                 z3="0.875204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.032406"
                                 y3="1.945328"
                                 z3="0.070642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.302506"
                                 y3="0.898961"
                                 z3="-0.29453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.924419"
                                 y3="-0.137674"
                                 z3="0.193597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a7"
                                 x3="3.784418"
                                 y3="-1.118944"
                                 z3="1.413291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.622541"
                                 y3="3.286409"
                                 z3="-0.309247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.709102"
                                 y3="3.197393"
                                 z3="-0.89423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="1.433191"
                                 y3="3.883176"
                                 z3="0.584236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="2.40297"
                                 y3="3.755313"
                                 z3="-0.910203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.108081"
                                 y3="-1.533564"
                                 z3="0.606352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.084705"
                                 y3="-1.690937"
                                 z3="-0.787901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="6.343761"
                                 y3="-1.688443"
                                 z3="1.247463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="6.233397"
                                 y3="-1.996562"
                                 z3="-1.509825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="7.504312"
                                 y3="-1.984214"
                                 z3="0.533137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="7.452025"
                                 y3="-2.142641"
                                 z3="-0.848122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.722212"
                                 y3="-1.40751"
                                 z3="2.984125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.134681"
                                 y3="-2.64472"
                                 z3="3.504733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.254171"
                                 y3="-0.454487"
                                 z3="3.897874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.08513"
                                 y3="-2.917929"
                                 z3="4.867945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.209302"
                                 y3="-0.712367"
                                 z3="5.266932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.623666"
                                 y3="-1.947595"
                                 z3="5.756006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.263025"
                                 y3="-1.494261"
                                 z3="0.503269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.864236"
                                 y3="-2.045273"
                                 z3="0.915691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.915638"
                                 y3="0.512261"
                                 z3="3.532808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.846553"
                                 y3="0.049469"
                                 z3="5.951136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.586977"
                                 y3="-2.154701"
                                 z3="6.821452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.506217"
                                 y3="-3.408116"
                                 z3="2.824827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.408045"
                                 y3="-3.885967"
                                 z3="5.240063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.14249"
                                 y3="-1.573724"
                                 z3="-1.320763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.181358"
                                 y3="-2.120473"
                                 z3="-2.587784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="8.352613"
                                 y3="-2.379492"
                                 z3="-1.406948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="8.448975"
                                 y3="-2.095266"
                                 z3="1.057898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.400472"
                                 y3="-1.575495"
                                 z3="2.326835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a21 a30" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a28" order="S"/>
                        </bondArray>
                        <formula concise="C15H16BN3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">232.9915999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C15H15BN3.H/c1-19-12-15(17-18-19)16(13-8-4-2-5-9-13)14-10-6-3-7-11-14;/h2-12,16H,1H3;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,17,23,15,16,21,22,13,14,19,20,1,12,18,3,7,6,5,4;24/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,17.2,18.2;/rA:35nC3HC3NN2N2B4CHHHC3C3C3C3C3C3C3C3C3C3C3C3H0HHHHHHHHHHH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s12;s12;s13;s14;s15s16;s7;s18;s18;s19;s20;s21s22;;s7;s20;s22;s23;s19;s21;s13;s15;s17;s16;s14;/rC:3.1241,1.5734,.7915;3.8321,2.2958,1.1645;3.0544,.2035,.8752;2.0324,1.9453,.0706;1.3025,.899,-.2945;1.9244,-.1377,.1936;3.7844,-1.1189,1.4133;1.6225,3.2864,-.3092;.7091,3.1974,-.8942;1.4332,3.8832,.5842;2.403,3.7553,-.9102;5.1081,-1.5336,.6064;5.0847,-1.6909,-.7879;6.3438,-1.6884,1.2475;6.2334,-1.9966,-1.5098;7.5043,-1.9842,.5331;7.452,-2.1426,-.8481;3.7222,-1.4075,2.9841;4.1347,-2.6447,3.5047;3.2542,-.4545,3.8979;4.0851,-2.9179,4.8679;3.2093,-.7124,5.2669;3.6237,-1.9476,5.756;2.263,-1.4943,.5033;2.8642,-2.0453,.9157;2.9156,.5123,3.5328;2.8466,.0495,5.9511;3.587,-2.1547,6.8215;4.5062,-3.4081,2.8248;4.408,-3.886,5.2401;4.1425,-1.5737,-1.3208;6.1814,-2.1205,-2.5878;8.3526,-2.3795,-1.4069;8.449,-2.0953,1.0579;6.4005,-1.5755,2.3268;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 1.078088 0.000000 1.374216 2.250854 0.000000 1.360071 2.135017 2.173850 0.000000 2.225441 3.237108 2.218310 1.327022 0.000000 2.173599 3.240960 1.362993 2.089420 1.303709 0.000000 2.841012 3.424146 1.603565 3.776509 3.626084 2.431078 0.000000 2.529973 2.834676 3.599621 1.452861 2.408848 3.473950 5.200768 0.000000 3.363231 3.847646 4.194572 2.061499 2.448379 3.712552 5.780397 1.088348 0.000000 2.870044 2.934493 4.031472 2.092390 3.113655 4.069539 5.588990 1.091007 1.783386 0.000000 2.859488 2.911515 4.028309 2.091751 3.122310 4.074646 5.573635 1.090912 1.783457 1.786104 0.000000 3.691040 4.074770 2.703240 4.674340 4.605558 3.500654 1.604725 6.018260 6.632098 6.545715 6.131051 0.000000 4.122448 4.612480 3.236847 4.824525 4.610424 3.655594 2.619764 6.081913 6.561477 6.803458 6.071927 1.403300 0.000000 4.605845 4.710580 3.812908 5.759946 5.872534 4.800635 2.627178 7.032952 7.759358 7.456307 7.058317 1.400684 2.393310 0.000000 5.263910 5.598444 4.542577 5.973667 5.845911 4.992434 3.913095 7.114153 7.607494 7.873906 6.936554 2.441087 1.390710 2.776644 0.000000 5.648874 5.674704 4.970441 6.752552 6.889131 5.887291 3.919307 7.942563 8.663793 8.443186 7.813392 2.439338 2.772300 1.394497 2.406048 0.000000 5.935363 6.070767 5.273879 6.850394 6.882906 5.971557 4.428689 7.984226 8.601460 8.636463 7.764192 2.824986 2.410782 2.413715 1.394362 1.391297 0.000000 3.748470 4.127689 2.736599 4.752405 4.682347 3.554095 1.598331 6.106374 6.732430 6.244233 6.600071 2.755055 4.020559 3.157124 5.181565 4.543590 5.397966 0.000000 5.116179 5.475146 4.024171 6.105824 5.917203 4.704695 2.612433 7.485692 8.075628 7.644657 7.965608 3.253120 4.498772 3.299965 5.474533 4.541043 5.495835 1.404226 0.000000 3.711950 3.920412 3.099907 4.679694 4.818410 3.948453 2.625989 5.861433 6.540480 5.754259 6.447059 3.928805 5.180361 4.253574 6.363724 5.632514 6.557158 1.400804 2.393110 0.000000 6.141071 6.400219 5.171834 7.132956 6.997342 5.852181 3.906586 8.447572 9.055242 8.463922 8.986035 4.596094 5.873096 4.440827 6.792637 5.599393 6.679108 2.441691 1.391203 2.774901 0.000000 5.026046 5.125151 4.488888 5.953978 6.096074 5.264972 3.917476 7.042854 7.713439 6.797149 7.665986 5.099091 6.413714 5.189767 7.531184 6.517171 7.578936 2.440801 2.774105 1.393856 2.406402 0.000000 6.106793 6.255565 5.364103 7.071797 7.078111 6.091276 4.423989 8.257517 8.898945 8.095880 8.857291 5.375299 6.709934 5.271910 7.720452 6.506851 7.636025 2.825726 2.411503 2.412167 1.393969 1.391646 0.000000 3.199234 4.154991 1.909704 3.474352 2.699369 1.432088 1.812081 4.891340 5.136078 5.441692 5.438337 2.847194 3.109288 4.152582 4.479810 5.264222 5.401145 2.879479 3.719602 3.686034 4.939362 4.919277 5.445007 0.000000 3.630119 4.454634 2.257170 4.163045 3.545723 2.245798 1.397292 5.609734 5.950292 6.107722 6.098644 2.322149 2.821039 3.513473 4.151715 4.656219 4.916129 2.328365 2.945591 3.402362 4.227579 4.563881 4.900502 0.913872 0.000000 2.946866 3.103221 2.679072 3.849724 4.171361 3.543341 2.812110 4.912167 5.628269 4.717499 5.524542 4.190030 5.312951 4.670966 6.536808 6.023814 6.842504 2.153401 3.384284 1.087419 3.862189 2.143161 3.390398 3.691902 3.659634 0.000000 5.387098 5.378613 5.082519 6.231960 6.489535 5.833919 4.778789 7.153208 7.831805 6.745259 7.810764 6.015582 7.311153 6.113538 8.445288 7.428681 8.499743 3.419462 3.860417 2.153140 3.393056 1.086332 2.151801 5.692352 5.453803 2.463181 0.000000 7.104426 7.201980 6.418934 8.049868 8.073467 7.124673 5.509990 9.182133 9.821346 8.944139 9.803501 6.428611 7.769203 6.235913 8.742924 7.410633 8.588429 3.911734 3.397164 3.398352 2.155658 2.153950 1.086009 6.489104 5.950827 4.287022 2.482749 0.000000 5.555185 5.978797 4.353481 6.508813 6.208468 4.927966 2.784553 7.934399 8.478339 8.223545 8.347983 2.966112 4.041677 2.970172 4.874919 4.033350 4.875425 2.154638 1.087697 3.382746 2.142879 3.861726 3.391729 3.752917 2.863258 4.289584 4.948049 4.288247 0.000000 7.158395 7.426742 6.132561 8.146814 7.948058 6.759061 4.763351 9.486667 10.074012 9.533418 10.011756 5.243579 6.450765 4.951460 7.243116 5.946317 7.026449 3.420873 2.150997 3.861081 1.086206 3.392557 2.153772 5.723512 4.946887 4.948374 4.293197 2.484397 2.464009 0.000000 3.924715 4.609352 3.027355 4.332688 3.902926 3.045548 2.794653 5.567244 5.893526 6.383344 5.620776 2.155864 1.088784 3.384455 2.141595 3.860996 3.391177 4.328547 4.942925 5.410727 6.333268 6.708986 7.105604 2.620266 2.618781 5.423435 7.562719 8.181796 4.547880 6.961423 0.000000 5.866129 6.253163 5.212614 6.388409 6.178931 5.457939 4.770428 7.430271 7.816228 8.285566 7.184383 3.420364 2.150984 3.862919 1.086305 3.392480 2.154417 6.132038 6.448449 7.308057 7.785757 8.515424 8.728717 5.029918 4.825276 7.420098 9.420336 9.760415 5.810377 8.218077 2.461963 0.000000 6.913482 6.993257 6.320735 7.799511 7.854282 6.993510 5.514629 8.865736 9.475643 9.542759 8.560424 3.911006 3.396551 3.399844 2.155991 2.154017 1.086023 6.454990 6.479654 7.605320 7.607603 8.589158 8.594032 6.443264 5.968973 7.894563 9.505681 9.511487 5.810401 7.874760 4.287404 2.485119 0.000000 6.471824 6.372467 5.866830 7.646793 7.865525 6.866514 4.778870 8.799530 9.577510 9.229700 8.640421 3.417745 3.858597 2.152526 3.392894 1.086322 2.151526 5.150306 4.990195 6.143583 5.851187 6.861673 6.736292 6.239775 5.586773 6.598651 7.741499 7.540631 4.515634 6.084918 4.947307 4.293451 2.483050 0.000000 4.796601 4.789003 4.058152 6.047032 6.243696 5.162662 2.808333 7.308602 8.096136 7.583378 7.407830 2.152230 3.383215 1.086746 3.863310 2.145429 3.392310 2.762847 2.768483 3.691074 3.690553 4.424107 4.428128 4.522218 3.836271 4.237589 5.329766 5.334118 2.682293 4.218405 4.289924 4.949595 4.289336 2.465103 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3746370 0.3270198 0.1922003</array>
                  </module>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="35">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="35">6 1 6 7 7 7 5 6 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001752636 -0.000346288 0.002770260</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001020133 0.001062995 -0.000182497</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001185240 -0.002822626 0.002061843</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002031180 0.005047005 -0.001316328</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004016634 0.002620513 -0.003446060</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001967346 0.001703651 -0.000728241</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013211827 -0.000862335 0.007130539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000202858 -0.002193075 0.000238083</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000578144 -0.000036874 -0.000454579</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000209292 0.000828887 0.000571970</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000580397 0.000679485 -0.000317263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009168506 0.000627419 0.000887301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001011648 -0.006462711 -0.005472202</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006376949 0.006862754 0.004615691</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002954141 0.007079890 0.005960654</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006620032 -0.006224932 -0.004784764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001018864 -0.000291067 0.000178416</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001734238 0.002117627 -0.005866167</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000235084 -0.009284671 0.000040040</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000045001 0.007245511 0.003646163</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000550025 0.010003130 0.000093422</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001157900 -0.008584177 -0.003986825</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000153985 0.000905724 -0.000855847</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004288122 -0.007775399 0.002768932</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006757149 0.000090292 -0.005370407</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001783017 0.013113341 -0.006496639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000315688 0.009022671 0.007347781</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000064828 -0.003297169 0.011499344</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001114470 -0.008725968 -0.011332438</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000470700 -0.011408488 0.001010877</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012904676 -0.005861813 -0.002043651</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000907937 -0.008523404 -0.007841913</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010427846 -0.002655191 -0.005198070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008490431 0.006632134 0.004077862</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001290028 0.009713159 0.010794709</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.013211827</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.005354923</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">6</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-770.018195807</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT158097.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Mar  9 19:11:42 2021</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="35">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">C H C N N N B C H H H C C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">-0.012844 0.187072 0.180545 -0.240757 -0.053709 -0.381352 -0.033344 -0.238776 0.188531 0.178916 0.177220 0.105482 -0.190977 -0.187352 -0.111968 -0.113424 -0.145720 0.090850 -0.169022 -0.188906 -0.115814 -0.114174 -0.142730 0.268399 -0.054544 0.091046 0.118799 0.119797 0.105242 0.122651 0.102238 0.120292 0.118397 0.120217 0.099722</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
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                        <array dataType="xsd:integer" dictRef="cc:serial" size="35">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">C H C N N N B C H H H C C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">-0.018692 0.189691 0.177089 -0.238304 -0.058235 -0.373929 -0.043160 -0.239141 0.188090 0.177231 0.177927 0.084677 -0.170338 -0.178178 -0.127127 -0.126324 -0.138906 0.056093 -0.160212 -0.171587 -0.127415 -0.124281 -0.137467 0.260701 -0.048158 0.096252 0.120131 0.123984 0.117780 0.123392 0.108270 0.121431 0.122912 0.121540 0.114261</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.kinetic">
                     <module>
                        <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                        <array dataType="xsd:integer" dictRef="x:serial" size="10">62 63 64 65 66 67 68 69 70 71</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">-0.339286 -0.318112 -0.313873 -0.310491 -0.305327 0.049055 0.052568 0.073863 0.078289 0.084487</array>
                        <array dataType="xsd:double" dictRef="g:kineticener" size="10">1.442522 1.097614 1.117875 1.156891 1.197384 1.281192 1.954005 1.288680 1.333630 1.353514</array>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.650038268497D+02</scalar>
                  </module>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.7226 5.4911 -0.8803</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.6080</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-117.8305 -94.2564 -108.0943</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">12.0524 -3.9446 2.3827</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-11.1034 12.4707 -1.3672 12.0524 -3.9446 2.3827</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-1354.5568 309.1697 -464.0426 -411.7505 105.4794 -189.2951 -431.3905 77.0416 -154.6211 4.7528</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12818.0465 -2262.0897 -4399.5237 1644.3782 -1926.5521 1854.0436 700.0252 -1703.7577 698.3963 -2502.3140 -2935.1186 -1112.8102 280.9890 -520.3992 488.1526</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-770.0181958</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.296E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">0.002194</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-8.2551352,9.2716304,-1.0164952,8.9606816,-2.9327462,1.7714606</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H16B1N3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.2843029 2.16037 -0.3463405</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="3.12408829"
                        y3="1.57340456"
                        z3="0.79154127">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000013992 0.000000435 -0.000007331</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000003400 -0.000000001 -0.000000448</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000005631 -0.000007566 -0.000003910</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000010704 0.000028617 -0.000000310</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000029913 -0.000000950 0.000011564</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.001723014 0.006817984 -0.001559495</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.006719111 0.006762308 0.003633136</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000000396 0.000003972 0.000000358</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000000851 0.000000394 0.000001656</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000002503 0.000001658 0.000000700</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000002260 0.000001517 0.000001391</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000000540 0.000003988 -0.000005761</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000002070 0.000000326 -0.000000433</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000001687 0.000001200 0.000003450</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000000233 0.000001274 -0.000000390</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000002018 0.000000197 -0.000000378</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000000828 0.000001340 -0.000000306</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000002957 -0.000002619 0.000001209</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000000835 0.000005667 -0.000006357</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000002579 -0.000001002 0.000002712</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000000893 -0.000000445 0.000006678</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000000906 -0.000000212 -0.000003781</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000003064 -0.000005778 0.000000882</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.006074703 -0.010838974 0.004558740</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.011084229 -0.002773869 -0.006626203</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000000939 0.000000932 0.000000976</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000000056 -0.000000282 -0.000000164</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000000326 -0.000001819 -0.000000487</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000001996 -0.000002456 -0.000001391</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000002072 -0.000001845 -0.000002428</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000000500 -0.000000767 -0.000000798</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000000321 0.000002132 -0.000001340</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000001115 0.000003529 -0.000001028</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000000968 0.000001496 -0.000000151</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000000311 -0.000000382 -0.000000562</array>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a2"
                        x3="3.83211954"
                        y3="2.29581734"
                        z3="1.1644822"/>
                  <atom elementType="C"
                        id="a3"
                        x3="3.05435398"
                        y3="0.20351185"
                        z3="0.87520436"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.03240564"
                        y3="1.94532783"
                        z3="0.07064191"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.30250612"
                        y3="0.89896127"
                        z3="-0.29453037"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.92441918"
                        y3="-0.13767439"
                        z3="0.19359683"/>
                  <atom elementType="B"
                        id="a7"
                        x3="3.7844183"
                        y3="-1.11894423"
                        z3="1.41329073"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.62254078"
                        y3="3.28640927"
                        z3="-0.30924676"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.7091019"
                        y3="3.19739333"
                        z3="-0.89423041"/>
                  <atom elementType="H"
                        id="a10"
                        x3="1.43319123"
                        y3="3.88317647"
                        z3="0.58423592"/>
                  <atom elementType="H"
                        id="a11"
                        x3="2.40296967"
                        y3="3.75531296"
                        z3="-0.91020348"/>
                  <atom elementType="C"
                        id="a12"
                        x3="5.10808074"
                        y3="-1.53356393"
                        z3="0.60635176"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.08470489"
                        y3="-1.69093653"
                        z3="-0.78790054"/>
                  <atom elementType="C"
                        id="a14"
                        x3="6.34376084"
                        y3="-1.68844313"
                        z3="1.24746311"/>
                  <atom elementType="C"
                        id="a15"
                        x3="6.23339672"
                        y3="-1.99656241"
                        z3="-1.50982459"/>
                  <atom elementType="C"
                        id="a16"
                        x3="7.50431186"
                        y3="-1.98421385"
                        z3="0.53313672"/>
                  <atom elementType="C"
                        id="a17"
                        x3="7.45202514"
                        y3="-2.14264122"
                        z3="-0.84812186"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.72221228"
                        y3="-1.40751024"
                        z3="2.98412505"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.13468069"
                        y3="-2.64472007"
                        z3="3.50473326"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.25417131"
                        y3="-0.45448749"
                        z3="3.89787412"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.08512951"
                        y3="-2.91792907"
                        z3="4.86794531"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.20930216"
                        y3="-0.71236679"
                        z3="5.26693203"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.62366623"
                        y3="-1.94759482"
                        z3="5.75600576"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.26302532"
                        y3="-1.49426066"
                        z3="0.50326857"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.86423639"
                        y3="-2.04527315"
                        z3="0.91569097"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.9156385"
                        y3="0.51226077"
                        z3="3.53280802"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.84655336"
                        y3="0.04946933"
                        z3="5.9511363"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.58697744"
                        y3="-2.15470109"
                        z3="6.82145212"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.50621746"
                        y3="-3.40811625"
                        z3="2.82482729"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.40804531"
                        y3="-3.88596693"
                        z3="5.24006259"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.14248996"
                        y3="-1.57372394"
                        z3="-1.32076267"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.18135772"
                        y3="-2.12047346"
                        z3="-2.58778407"/>
                  <atom elementType="H"
                        id="a33"
                        x3="8.35261347"
                        y3="-2.37949249"
                        z3="-1.40694842"/>
                  <atom elementType="H"
                        id="a34"
                        x3="8.44897524"
                        y3="-2.09526625"
                        z3="1.05789757"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.40047171"
                        y3="-1.57549473"
                        z3="2.32683481"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">232.9915999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C15H15BN3.H/c1-19-12-15(17-18-19)16(13-8-4-2-5-9-13)14-10-6-3-7-11-14;/h2-12,16H,1H3;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,17,23,15,16,21,22,13,14,19,20,1,12,18,3,7,6,5,4;24/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,17.2,18.2;/rA:35nC3HC3NN2N2B4CHHHC3C3C3C3C3C3C3C3C3C3C3C3H0HHHHHHHHHHH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s12;s12;s13;s14;s15s16;s7;s18;s18;s19;s20;s21s22;;s7;s20;s22;s23;s19;s21;s13;s15;s17;s16;s14;/rC:3.1241,1.5734,.7915;3.8321,2.2958,1.1645;3.0544,.2035,.8752;2.0324,1.9453,.0706;1.3025,.899,-.2945;1.9244,-.1377,.1936;3.7844,-1.1189,1.4133;1.6225,3.2864,-.3092;.7091,3.1974,-.8942;1.4332,3.8832,.5842;2.403,3.7553,-.9102;5.1081,-1.5336,.6064;5.0847,-1.6909,-.7879;6.3438,-1.6884,1.2475;6.2334,-1.9966,-1.5098;7.5043,-1.9842,.5331;7.452,-2.1426,-.8481;3.7222,-1.4075,2.9841;4.1347,-2.6447,3.5047;3.2542,-.4545,3.8979;4.0851,-2.9179,4.8679;3.2093,-.7124,5.2669;3.6237,-1.9476,5.756;2.263,-1.4943,.5033;2.8642,-2.0453,.9157;2.9156,.5123,3.5328;2.8466,.0495,5.9511;3.587,-2.1547,6.8215;4.5062,-3.4081,2.8248;4.408,-3.886,5.2401;4.1425,-1.5737,-1.3208;6.1814,-2.1205,-2.5878;8.3526,-2.3795,-1.4069;8.449,-2.0953,1.0579;6.4005,-1.5755,2.3268;</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-IRENE3734</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">ZOUBRITL</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">MeQHBPh2 TS1 rough</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Mar-2021</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">3-Jul-2019</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.01</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">FTS</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(NoFreeze,TS,NoEigenTest,CalcFC)</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>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">geom=check</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">guess=tcheck</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="atom"
                      formalCharge="0"
                      id="mol.l202.orient"
                      spinMultiplicity="1">
               <atomArray>
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                        id="a1"
                        x3="3.124088"
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                     </property>
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                        id="a2"
                        x3="3.83212"
                        y3="2.295817"
                        z3="1.164482">
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                        id="a3"
                        x3="3.054354"
                        y3="0.203512"
                        z3="0.875204">
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                  <atom elementType="N"
                        id="a4"
                        x3="2.032406"
                        y3="1.945328"
                        z3="0.070642">
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                        <scalar dataType="xsd:integer">0</scalar>
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                  <atom elementType="N"
                        id="a5"
                        x3="1.302506"
                        y3="0.898961"
                        z3="-0.29453">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
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                  <atom elementType="N"
                        id="a6"
                        x3="1.924419"
                        y3="-0.137674"
                        z3="0.193597">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
                  <atom elementType="B"
                        id="a7"
                        x3="3.784418"
                        y3="-1.118944"
                        z3="1.413291">
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                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
                  <atom elementType="C"
                        id="a8"
                        x3="1.622541"
                        y3="3.286409"
                        z3="-0.309247">
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                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
                  <atom elementType="H"
                        id="a9"
                        x3="0.709102"
                        y3="3.197393"
                        z3="-0.89423">
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a10"
                        x3="1.433191"
                        y3="3.883176"
                        z3="0.584236">
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                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
                  <atom elementType="H"
                        id="a11"
                        x3="2.40297"
                        y3="3.755313"
                        z3="-0.910203">
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                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
                  <atom elementType="C"
                        id="a12"
                        x3="5.108081"
                        y3="-1.533564"
                        z3="0.606352">
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                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
                  <atom elementType="C"
                        id="a13"
                        x3="5.084705"
                        y3="-1.690937"
                        z3="-0.787901">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
                  <atom elementType="C"
                        id="a14"
                        x3="6.343761"
                        y3="-1.688443"
                        z3="1.247463">
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                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
                  <atom elementType="C"
                        id="a15"
                        x3="6.233397"
                        y3="-1.996562"
                        z3="-1.509825">
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                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
                  <atom elementType="C"
                        id="a16"
                        x3="7.504312"
                        y3="-1.984214"
                        z3="0.533137">
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                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
                  <atom elementType="C"
                        id="a17"
                        x3="7.452025"
                        y3="-2.142641"
                        z3="-0.848122">
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                        <scalar dataType="xsd:integer">0</scalar>
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                  <atom elementType="C"
                        id="a18"
                        x3="3.722212"
                        y3="-1.40751"
                        z3="2.984125">
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                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
                  <atom elementType="C"
                        id="a19"
                        x3="4.134681"
                        y3="-2.64472"
                        z3="3.504733">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a20"
                        x3="3.254171"
                        y3="-0.454487"
                        z3="3.897874">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
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                        id="a21"
                        x3="4.08513"
                        y3="-2.917929"
                        z3="4.867945">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a22"
                        x3="3.209302"
                        y3="-0.712367"
                        z3="5.266932">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a23"
                        x3="3.623666"
                        y3="-1.947595"
                        z3="5.756006">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a24"
                        x3="2.263025"
                        y3="-1.494261"
                        z3="0.503269">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
                  <atom elementType="H"
                        id="a25"
                        x3="2.864236"
                        y3="-2.045273"
                        z3="0.915691">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a26"
                        x3="2.915638"
                        y3="0.512261"
                        z3="3.532808">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
                  <atom elementType="H"
                        id="a27"
                        x3="2.846553"
                        y3="0.049469"
                        z3="5.951136">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
                  <atom elementType="H"
                        id="a28"
                        x3="3.586977"
                        y3="-2.154701"
                        z3="6.821452">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
                  <atom elementType="H"
                        id="a29"
                        x3="4.506217"
                        y3="-3.408116"
                        z3="2.824827">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
                  <atom elementType="H"
                        id="a30"
                        x3="4.408045"
                        y3="-3.885967"
                        z3="5.240063">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a31"
                        x3="4.14249"
                        y3="-1.573724"
                        z3="-1.320763">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a32"
                        x3="6.181358"
                        y3="-2.120473"
                        z3="-2.587784">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a33"
                        x3="8.352613"
                        y3="-2.379492"
                        z3="-1.406948">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a34"
                        x3="8.448975"
                        y3="-2.095266"
                        z3="1.057898">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a35"
                        x3="6.400472"
                        y3="-1.575495"
                        z3="2.326835">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
               </bondArray>
               <formula concise="C15H16BN3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">232.9915999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C15H15BN3.H/c1-19-12-15(17-18-19)16(13-8-4-2-5-9-13)14-10-6-3-7-11-14;/h2-12,16H,1H3;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,17,23,15,16,21,22,13,14,19,20,1,12,18,3,7,6,5,4;24/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,17.2,18.2;/rA:35nC3HC3NN2N2B4CHHHC3C3C3C3C3C3C3C3C3C3C3C3H0HHHHHHHHHHH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s12;s12;s13;s14;s15s16;s7;s18;s18;s19;s20;s21s22;;s7;s20;s22;s23;s19;s21;s13;s15;s17;s16;s14;/rC:3.1241,1.5734,.7915;3.8321,2.2958,1.1645;3.0544,.2035,.8752;2.0324,1.9453,.0706;1.3025,.899,-.2945;1.9244,-.1377,.1936;3.7844,-1.1189,1.4133;1.6225,3.2864,-.3092;.7091,3.1974,-.8942;1.4332,3.8832,.5842;2.403,3.7553,-.9102;5.1081,-1.5336,.6064;5.0847,-1.6909,-.7879;6.3438,-1.6884,1.2475;6.2334,-1.9966,-1.5098;7.5043,-1.9842,.5331;7.452,-2.1426,-.8481;3.7222,-1.4075,2.9841;4.1347,-2.6447,3.5047;3.2542,-.4545,3.8979;4.0851,-2.9179,4.8679;3.2093,-.7124,5.2669;3.6237,-1.9476,5.756;2.263,-1.4943,.5033;2.8642,-2.0453,.9157;2.9156,.5123,3.5328;2.8466,.0495,5.9511;3.587,-2.1547,6.8215;4.5062,-3.4081,2.8248;4.408,-3.886,5.2401;4.1425,-1.5737,-1.3208;6.1814,-2.1205,-2.5878;8.3526,-2.3795,-1.4069;8.449,-2.0953,1.0579;6.4005,-1.5755,2.3268;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=64</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=30GB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">oldchk=MeQHBPh2_TS1_init.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=MeQHBPh2_TS1_rough.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title"># opt=(NoFreeze,TS,NoEigenTest,CalcFC) freq wb97xd/genecp scrf=(solven</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/5=1,6=300,10=4,11=1,18=20,26=3,29=2002,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=2,72=13,74=-58,116=-2,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=101/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,7=300,38=6,53=13/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1,13=1,31=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/28=1,96=20/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/10=1,25=1,30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/5=1,6=300,10=4,11=1,18=20,26=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=2,14=-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">1/5=1,6=300,11=1,18=20,26=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">MeQHBPh2 TS1 rough</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">Structure from the checkpoint file:  "MeQHBPh2_TS1_rough.chk"</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Charge =  0 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="38">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 1 1 3 3 4 4 5 6 7 7 7 8 8 8 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">2 3 4 6 7 5 8 6 24 12 18 25 9 10 11 13 14 15 31 16 35 17 32 17 34 33 19 20 21 29 22 26 23 30 23 27 28 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.0781 1.3742 1.3601 1.363 1.6036 1.327 1.4529 1.3037 1.4321 1.6047 1.5983 1.3973 1.0883 1.091 1.0909 1.4033 1.4007 1.3907 1.0888 1.3945 1.0867 1.3944 1.0863 1.3913 1.0863 1.086 1.4042 1.4008 1.3912 1.0877 1.3939 1.0874 1.394 1.0862 1.3916 1.0863 1.086 0.9139</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="60">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">2 2 3 1 1 6 1 1 5 4 3 3 3 3 12 12 18 4 4 4 9 9 10 7 7 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 7 7 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">1 1 1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">3 4 4 6 7 7 5 8 8 6 5 12 18 25 18 25 25 9 10 11 10 11 11 13 14 14 15 31 31 16 35 35 17 32 32 17 34 34 16 33 33 19 20 20 21 29 29 22 26 26 23 30 30 23 27 27 22 28 28 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">132.8628 121.8208 105.3157 105.1387 145.0277 109.8034 111.8219 128.1304 120.0477 105.1628 112.5607 114.8271 117.4489 97.3201 118.663 101.1187 101.8102 107.5667 109.8603 109.8148 109.8318 109.8453 109.8885 120.9871 121.7417 117.1974 121.779 119.2484 118.9724 121.5463 119.2848 119.1689 119.9045 120.0408 120.0547 120.0944 119.8642 120.0408 119.4752 120.2253 120.2995 120.7973 122.0903 117.1117 121.7254 119.1407 119.1335 121.7075 119.3321 118.9604 119.9567 120.0081 120.0351 119.9877 119.9753 120.0363 119.5072 120.2283 120.2644 101.2</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="88">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">2 2 4 4 2 2 3 3 1 7 1 1 1 6 6 6 1 8 1 1 1 5 5 5 4 3 3 18 18 25 25 3 3 12 12 25 25 3 12 18 7 7 14 14 7 7 13 13 12 12 31 31 12 12 35 35 13 13 32 32 14 14 34 34 7 7 20 20 7 7 19 19 18 18 29 29 18 18 26 26 19 19 30 30 20 20 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">3 3 3 3 4 4 4 4 6 6 7 7 7 7 7 7 5 5 8 8 8 8 8 8 6 12 12 12 12 12 12 18 18 18 18 18 18 25 25 25 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="88">6 7 6 7 5 8 5 8 5 5 12 18 25 12 18 25 6 6 9 10 11 9 10 11 3 13 14 13 14 13 14 19 20 19 20 19 20 24 24 24 15 31 15 31 16 35 16 35 17 32 17 32 17 34 17 34 16 33 16 33 15 33 15 33 21 29 21 29 22 26 22 26 23 30 23 30 23 27 23 27 22 28 22 28 21 28 21 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="88">-179.5873 -2.0118 0.1115 177.6869 179.5944 -0.3695 -0.1457 179.8903 -0.0465 -178.5698 -72.2061 74.4991 -178.088 105.3064 -107.9885 -0.5755 0.117 -179.9158 179.1531 -61.328 59.6438 -0.8082 118.7107 -120.3175 -0.041 -53.3293 123.4576 160.394 -22.8191 50.2031 -133.01 169.1815 -10.5212 -45.415 134.8824 64.3906 -115.3121 0.3691 -116.8037 120.4788 177.3444 -2.8234 0.4164 -179.7513 -176.7912 3.1983 0.112 -179.8985 -0.5734 179.4771 179.594 -0.3556 -0.4824 179.7982 179.528 -0.1914 0.1909 -179.8887 -179.8596 0.0608 0.3255 -179.5948 -179.9556 0.1241 -179.8104 0.4271 -0.0934 -179.8559 -179.6911 0.3566 0.5959 -179.3565 -0.3567 179.7858 179.4058 -0.4517 -0.6478 179.6335 179.3047 -0.414 0.3133 -179.7474 -179.8292 0.1101 0.1775 -179.7618 179.896 -0.0433</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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">saddle point</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 35 out of a maximum of 210</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="99">-0.04164 0.00019 0.00057 0.00401 0.00482 0.00583 0.00993 0.01328 0.01391 0.01604 0.01757 0.01783 0.01801 0.01812 0.02184 0.02249 0.02501 0.02526 0.02554 0.02588 0.02667 0.02705 0.02804 0.02829 0.02922 0.02928 0.03023 0.03216 0.04975 0.05310 0.05712 0.06140 0.06176 0.06254 0.07753 0.10359 0.11111 0.11125 0.11646 0.11744 0.12007 0.12308 0.12324 0.12513 0.12620 0.13119 0.13193 0.13656 0.14834 0.15124 0.15387 0.17194 0.18173 0.18873 0.19043 0.19380 0.19448 0.19509 0.19585 0.19622 0.19888 0.20115 0.21918 0.24937 0.26984 0.28371 0.28419 0.28761 0.30909 0.35127 0.35308 0.35745 0.36033 0.36204 0.36316 0.36332 0.36401 0.36420 0.36442 0.36523 0.36661 0.36668 0.38258 0.38569 0.41637 0.42440 0.42573 0.42873 0.42941 0.45425 0.48338 0.48479 0.48555 0.48748 0.48792 0.52376 0.52392 0.56064 0.59503</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda0">8.019784489e-11</scalar>
                        <scalar dataType="xsd:double" dictRef="g:lambda">0.00000000e+00</scalar>
                     </list>
                     <list cmlx:templateRef="nolinear">
                        <scalar dataType="xsd:string" dictRef="g:linear">Linear search</scalar>
                     </list>
                     <list cmlx:templateRef="iteration">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00012776 0.00000001</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000001 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="186">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="186">2.03714 2.59863 2.57278 2.56917 3.04341 2.50309 2.74741 2.46389 2.50855 3.03303 3.02071 2.70119 2.05643 2.06131 2.06115 2.65179 2.64763 2.62850 2.05747 2.63519 2.05395 2.63481 2.05302 2.62940 2.05303 2.05238 2.65395 2.64734 2.62892 2.05532 2.63442 2.05539 2.63450 2.05282 2.62965 2.05308 2.05234 1.85726 2.31742 2.12351 1.84224 1.82119 2.55720 1.90431 1.95554 2.23424 2.09341 1.82232 1.98349 1.99711 2.04261 1.65435 2.06690 1.80001 1.81372 1.87816 1.91521 1.91461 1.91804 1.91825 1.91915 2.11427 2.12423 2.04343 2.12669 2.08034 2.07614 2.12272 2.08099 2.07947 2.09290 2.09516 2.09512 2.09606 2.09213 2.09498 2.08452 2.09872 2.09994 2.10457 2.13643 2.04216 2.12538 2.07810 2.07970 2.12553 2.08316 2.07449 2.09416 2.09432 2.09470 2.09418 2.09400 2.09500 2.08491 2.09885 2.09943 1.81838 -3.13527 -0.03528 0.00127 3.10126 3.13509 -0.00521 -0.00214 3.14074 -0.00005 -3.11736 -1.24285 1.28701 -3.10626 1.85609 -1.89723 -0.00732 0.00207 -3.14069 3.12998 -1.06667 1.04353 -0.01023 2.07630 -2.09668 -0.00122 -0.98538 2.10077 2.77699 -0.42005 0.78687 -2.41017 2.97567 -0.15773 -0.80265 2.34714 1.18000 -1.95340 0.00399 -2.02871 2.08762 3.09392 -0.05314 0.00530 3.14142 -3.08621 0.05748 0.00208 -3.13740 -0.00796 3.13259 3.13909 -0.00354 -0.00680 3.13961 3.13269 -0.00409 0.00309 -3.14108 -3.13746 0.00155 0.00412 -3.13489 3.14089 0.00188 -3.13435 0.01127 -0.00052 -3.13809 -3.14129 0.00102 0.00822 -3.13266 -0.00580 3.13815 3.13177 -0.00747 -0.00960 3.13589 3.13128 -0.00641 0.00451 -3.13757 -3.13943 0.00168 0.00300 -3.13810 3.14069 -0.00041</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="186">-0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00005 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00002 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 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00000 -0.00003 -0.00001 0.00001 0.00004 0.00003 0.00004 0.00002 0.00001 0.00002 -0.00000 0.00002 -0.00023 -0.00022 -0.00023 -0.00026 -0.00025 -0.00026 0.00000 0.00012 0.00012 0.00013 0.00013 0.00011 0.00012 -0.00010 -0.00012 -0.00011 -0.00013 -0.00010 -0.00012 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="186">2.03714 2.59863 2.57278 2.56917 3.04341 2.50309 2.74741 2.46389 2.50850 3.03303 3.02071 2.70120 2.05643 2.06131 2.06115 2.65179 2.64763 2.62850 2.05747 2.63519 2.05395 2.63482 2.05302 2.62940 2.05304 2.05238 2.65395 2.64734 2.62892 2.05532 2.63442 2.05539 2.63450 2.05282 2.62965 2.05308 2.05234 1.85728 2.31743 2.12351 1.84224 1.82119 2.55721 1.90430 1.95554 2.23424 2.09341 1.82232 1.98349 1.99711 2.04261 1.65434 2.06689 1.80001 1.81373 1.87816 1.91522 1.91460 1.91804 1.91825 1.91915 2.11426 2.12424 2.04343 2.12669 2.08034 2.07614 2.12272 2.08099 2.07947 2.09290 2.09516 2.09512 2.09606 2.09213 2.09498 2.08452 2.09872 2.09994 2.10457 2.13643 2.04216 2.12538 2.07810 2.07970 2.12553 2.08316 2.07449 2.09416 2.09432 2.09469 2.09418 2.09400 2.09500 2.08491 2.09885 2.09943 1.81839 -3.13527 -0.03530 0.00127 3.10124 3.13510 -0.00523 -0.00214 3.14072 -0.00005 -3.11735 -1.24281 1.28705 -3.10622 1.85611 -1.89722 -0.00730 0.00207 -3.14067 3.12975 -1.06689 1.04330 -0.01049 2.07605 -2.09694 -0.00122 -0.98526 2.10090 2.77711 -0.41992 0.78698 -2.41005 2.97556 -0.15786 -0.80275 2.34701 1.17990 -1.95352 0.00398 -2.02872 2.08760 3.09393 -0.05314 0.00530 3.14142 -3.08622 0.05748 0.00208 -3.13741 -0.00796 3.13259 3.13909 -0.00354 -0.00679 3.13961 3.13269 -0.00408 0.00309 -3.14108 -3.13746 0.00155 0.00412 -3.13489 3.14089 0.00188 -3.13437 0.01125 -0.00052 -3.13808 -3.14127 0.00104 0.00822 -3.13266 -0.00580 3.13814 3.13176 -0.00748 -0.00960 3.13589 3.13128 -0.00641 0.00452 -3.13756 -3.13943 0.00167 0.00300 -3.13810 3.14069 -0.00041</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">0.000003 0.000000 0.000571 0.000128</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">-1.032070e-10</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="38">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 1 1 3 3 4 4 5 6 7 7 7 8 8 8 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">2 3 4 6 7 5 8 6 24 12 18 25 9 10 11 13 14 15 31 16 35 17 32 17 34 33 19 20 21 29 22 26 23 30 23 27 28 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.078 1.3751 1.3615 1.3595 1.6105 1.3246 1.4539 1.3038 1.3275 1.605 1.5985 1.4294 1.0882 1.0908 1.0907 1.4033 1.4011 1.3909 1.0888 1.3945 1.0869 1.3943 1.0864 1.3914 1.0864 1.0861 1.4044 1.4009 1.3912 1.0876 1.3941 1.0877 1.3941 1.0863 1.3915 1.0864 1.086 0.9828</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="60">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">2 2 3 1 1 6 1 1 5 4 3 3 3 3 12 12 18 4 4 4 9 9 10 7 7 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 7 7 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">1 1 1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">3 4 4 6 7 7 5 8 8 6 5 12 18 25 18 25 25 9 10 11 10 11 11 13 14 14 15 31 31 16 35 35 17 32 32 17 34 34 16 33 33 19 20 20 21 29 29 22 26 26 23 30 30 23 27 27 22 28 28 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">132.7787 121.6682 105.5525 104.3464 146.5168 109.1088 112.044 128.0126 119.9434 104.4113 113.6457 114.4261 117.033 94.7873 118.4244 103.133 103.9187 107.6106 109.7335 109.6991 109.8955 109.9076 109.9594 121.1386 121.7094 117.0799 121.8506 119.1944 118.9543 121.6232 119.2318 119.1449 119.9144 120.0439 120.0417 120.0956 119.8703 120.0335 119.4343 120.2477 120.3179 120.5829 122.4085 117.007 121.7754 119.0662 119.158 121.7841 119.3564 118.8595 119.9868 119.9959 120.0172 119.9876 119.9774 120.0346 119.4564 120.2551 120.2884 104.1854</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="87">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">2 2 4 4 2 2 3 3 1 7 1 1 1 6 6 6 1 8 1 1 1 5 5 5 4 3 3 18 18 25 25 3 3 12 12 25 25 3 12 18 7 7 14 14 7 7 13 13 12 12 31 31 12 12 35 35 13 13 32 32 14 14 34 34 7 7 20 20 7 7 19 19 18 18 29 29 18 18 26 26 19 19 30 30 20 20 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">3 3 3 3 4 4 4 4 6 6 7 7 7 7 7 7 5 5 8 8 8 8 8 8 6 12 12 12 12 12 12 18 18 18 18 18 18 25 25 25 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="87">6 7 6 7 5 8 5 8 5 5 12 18 25 12 18 25 6 6 9 10 11 9 10 11 3 13 14 13 14 13 14 19 20 19 20 19 20 24 24 24 15 31 15 31 16 35 16 35 17 32 17 32 17 34 17 34 16 33 16 33 15 33 15 33 21 29 21 29 22 26 22 26 23 30 23 30 23 27 23 27 22 28 22 28 21 28 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="87">-179.6377 -2.0211 0.0725 177.6891 179.6276 -0.2986 -0.1226 179.9513 -0.0027 -178.6114 -71.2101 73.7403 -177.9756 106.3462 -108.7034 -0.4194 0.1187 -179.9485 179.3348 -61.1156 59.7901 -0.5862 118.9634 -120.1309 -0.0699 -56.4579 120.3655 159.1097 -24.0669 45.0841 -138.0925 170.4931 -9.0374 -45.9882 134.4813 67.6091 -111.9214 0.2286 -116.2365 119.6116 177.2688 -3.0449 0.3038 179.9901 -176.827 3.2936 0.1194 -179.7599 -0.4563 179.4843 179.8567 -0.2027 -0.3894 179.8865 179.49 -0.2341 0.1773 -179.9707 -179.7633 0.0887 0.2359 -179.6161 179.9595 0.1075 -179.5848 0.6457 -0.0297 -179.7991 -179.9826 0.0582 0.471 -179.4881 -0.3322 179.8025 179.4371 -0.4283 -0.5501 179.6734 179.4092 -0.3672 0.2586 -179.7694 -179.876 0.096 0.172 -179.8 179.9483</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">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">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">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">5</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">6</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">7</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">8</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">9</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">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">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">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">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">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">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">19</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">20</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">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">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">23</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">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">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">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 cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">32</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">33</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">34</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">35</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">35</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                              <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                              <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 1.078088 0.000000 1.374216 2.250854 0.000000 1.360071 2.135017 2.173850 0.000000 2.225441 3.237108 2.218310 1.327022 0.000000 2.173599 3.240960 1.362993 2.089420 1.303709 0.000000 2.841012 3.424146 1.603565 3.776509 3.626084 2.431078 0.000000 2.529973 2.834676 3.599621 1.452861 2.408848 3.473950 5.200768 0.000000 3.363231 3.847646 4.194572 2.061499 2.448379 3.712552 5.780397 1.088348 0.000000 2.870044 2.934493 4.031472 2.092390 3.113655 4.069539 5.588990 1.091007 1.783386 0.000000 2.859488 2.911515 4.028309 2.091751 3.122310 4.074646 5.573635 1.090912 1.783457 1.786104 0.000000 3.691040 4.074770 2.703240 4.674340 4.605558 3.500654 1.604725 6.018260 6.632098 6.545715 6.131051 0.000000 4.122448 4.612480 3.236847 4.824525 4.610424 3.655594 2.619764 6.081913 6.561477 6.803458 6.071927 1.403300 0.000000 4.605845 4.710580 3.812908 5.759946 5.872534 4.800635 2.627178 7.032952 7.759358 7.456307 7.058317 1.400684 2.393310 0.000000 5.263910 5.598444 4.542577 5.973667 5.845911 4.992434 3.913095 7.114153 7.607494 7.873906 6.936554 2.441087 1.390710 2.776644 0.000000 5.648874 5.674704 4.970441 6.752552 6.889131 5.887291 3.919307 7.942563 8.663793 8.443186 7.813392 2.439338 2.772300 1.394497 2.406048 0.000000 5.935363 6.070767 5.273879 6.850394 6.882906 5.971557 4.428689 7.984226 8.601460 8.636463 7.764192 2.824986 2.410782 2.413715 1.394362 1.391297 0.000000 3.748470 4.127689 2.736599 4.752405 4.682347 3.554095 1.598331 6.106374 6.732430 6.244233 6.600071 2.755055 4.020559 3.157124 5.181565 4.543590 5.397966 0.000000 5.116179 5.475146 4.024171 6.105824 5.917203 4.704695 2.612433 7.485692 8.075628 7.644657 7.965608 3.253120 4.498772 3.299965 5.474533 4.541043 5.495835 1.404226 0.000000 3.711950 3.920412 3.099907 4.679694 4.818410 3.948453 2.625989 5.861433 6.540480 5.754259 6.447059 3.928805 5.180361 4.253574 6.363724 5.632514 6.557158 1.400804 2.393110 0.000000 6.141071 6.400219 5.171834 7.132956 6.997342 5.852181 3.906586 8.447572 9.055242 8.463922 8.986035 4.596094 5.873096 4.440827 6.792637 5.599393 6.679108 2.441691 1.391203 2.774901 0.000000 5.026046 5.125151 4.488888 5.953978 6.096074 5.264972 3.917476 7.042854 7.713439 6.797149 7.665986 5.099091 6.413714 5.189767 7.531184 6.517171 7.578936 2.440801 2.774105 1.393856 2.406402 0.000000 6.106793 6.255565 5.364103 7.071797 7.078111 6.091276 4.423989 8.257517 8.898945 8.095880 8.857291 5.375299 6.709934 5.271910 7.720452 6.506851 7.636025 2.825726 2.411503 2.412167 1.393969 1.391646 0.000000 3.199234 4.154991 1.909704 3.474352 2.699369 1.432088 1.812081 4.891340 5.136078 5.441692 5.438337 2.847194 3.109288 4.152582 4.479810 5.264222 5.401145 2.879479 3.719602 3.686034 4.939362 4.919277 5.445007 0.000000 3.630119 4.454634 2.257170 4.163045 3.545723 2.245798 1.397292 5.609734 5.950292 6.107722 6.098644 2.322149 2.821039 3.513473 4.151715 4.656219 4.916129 2.328365 2.945591 3.402362 4.227579 4.563881 4.900502 0.913872 0.000000 2.946866 3.103221 2.679072 3.849724 4.171361 3.543341 2.812110 4.912167 5.628269 4.717499 5.524542 4.190030 5.312951 4.670966 6.536808 6.023814 6.842504 2.153401 3.384284 1.087419 3.862189 2.143161 3.390398 3.691902 3.659634 0.000000 5.387098 5.378613 5.082519 6.231960 6.489535 5.833919 4.778789 7.153208 7.831805 6.745259 7.810764 6.015582 7.311153 6.113538 8.445288 7.428681 8.499743 3.419462 3.860417 2.153140 3.393056 1.086332 2.151801 5.692352 5.453803 2.463181 0.000000 7.104426 7.201980 6.418934 8.049868 8.073467 7.124673 5.509990 9.182133 9.821346 8.944139 9.803501 6.428611 7.769203 6.235913 8.742924 7.410633 8.588429 3.911734 3.397164 3.398352 2.155658 2.153950 1.086009 6.489104 5.950827 4.287022 2.482749 0.000000 5.555185 5.978797 4.353481 6.508813 6.208468 4.927966 2.784553 7.934399 8.478339 8.223545 8.347983 2.966112 4.041677 2.970172 4.874919 4.033350 4.875425 2.154638 1.087697 3.382746 2.142879 3.861726 3.391729 3.752917 2.863258 4.289584 4.948049 4.288247 0.000000 7.158395 7.426742 6.132561 8.146814 7.948058 6.759061 4.763351 9.486667 10.074012 9.533418 10.011756 5.243579 6.450765 4.951460 7.243116 5.946317 7.026449 3.420873 2.150997 3.861081 1.086206 3.392557 2.153772 5.723512 4.946887 4.948374 4.293197 2.484397 2.464009 0.000000 3.924715 4.609352 3.027355 4.332688 3.902926 3.045548 2.794653 5.567244 5.893526 6.383344 5.620776 2.155864 1.088784 3.384455 2.141595 3.860996 3.391177 4.328547 4.942925 5.410727 6.333268 6.708986 7.105604 2.620266 2.618781 5.423435 7.562719 8.181796 4.547880 6.961423 0.000000 5.866129 6.253163 5.212614 6.388409 6.178931 5.457939 4.770428 7.430271 7.816228 8.285566 7.184383 3.420364 2.150984 3.862919 1.086305 3.392480 2.154417 6.132038 6.448449 7.308057 7.785757 8.515424 8.728717 5.029918 4.825276 7.420098 9.420336 9.760415 5.810377 8.218077 2.461963 0.000000 6.913482 6.993257 6.320735 7.799511 7.854282 6.993510 5.514629 8.865736 9.475643 9.542759 8.560424 3.911006 3.396551 3.399844 2.155991 2.154017 1.086023 6.454990 6.479654 7.605320 7.607603 8.589158 8.594032 6.443264 5.968973 7.894563 9.505681 9.511487 5.810401 7.874760 4.287404 2.485119 0.000000 6.471824 6.372467 5.866830 7.646793 7.865525 6.866514 4.778870 8.799530 9.577510 9.229700 8.640421 3.417745 3.858597 2.152526 3.392894 1.086322 2.151526 5.150306 4.990195 6.143583 5.851187 6.861673 6.736292 6.239775 5.586773 6.598651 7.741499 7.540631 4.515634 6.084918 4.947307 4.293451 2.483050 0.000000 4.796601 4.789003 4.058152 6.047032 6.243696 5.162662 2.808333 7.308602 8.096136 7.583378 7.407830 2.152230 3.383215 1.086746 3.863310 2.145429 3.392310 2.762847 2.768483 3.691074 3.690553 4.424107 4.428128 4.522218 3.836271 4.237589 5.329766 5.334118 2.682293 4.218405 4.289924 4.949595 4.289336 2.465103 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3746370 0.3270198 0.1922003</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="3.130962"
                                 y3="1.580687"
                                 z3="0.7935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a2"
                                 x3="3.836698"
                                 y3="2.307231"
                                 z3="1.162509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="3.068895"
                                 y3="0.209863"
                                 z3="0.882839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.035839"
                                 y3="1.949538"
                                 z3="0.073631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.304969"
                                 y3="0.90618"
                                 z3="-0.289327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.938275"
                                 y3="-0.121104"
                                 z3="0.20422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a7"
                                 x3="3.77962"
                                 y3="-1.135354"
                                 z3="1.411035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.62523"
                                 y3="3.291092"
                                 z3="-0.307642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.708701"
                                 y3="3.202544"
                                 z3="-0.887601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="1.442422"
                                 y3="3.888416"
                                 z3="0.586574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="2.404369"
                                 y3="3.755945"
                                 z3="-0.913045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.108843"
                                 y3="-1.542612"
                                 z3="0.608939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.087303"
                                 y3="-1.735508"
                                 z3="-0.78084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="6.349614"
                                 y3="-1.656896"
                                 z3="1.249572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="6.240897"
                                 y3="-2.033806"
                                 z3="-1.498448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="7.514709"
                                 y3="-1.946964"
                                 z3="0.540351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="7.463683"
                                 y3="-2.13897"
                                 z3="-0.836813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.723233"
                                 y3="-1.417551"
                                 z3="2.98341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.139048"
                                 y3="-2.654377"
                                 z3="3.502756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.256329"
                                 y3="-0.467067"
                                 z3="3.900545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.092579"
                                 y3="-2.929555"
                                 z3="4.86564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.213147"
                                 y3="-0.726945"
                                 z3="5.2695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.630283"
                                 y3="-1.961957"
                                 z3="5.756483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.149173"
                                 y3="-1.412142"
                                 z3="0.429857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.790944"
                                 y3="-2.013583"
                                 z3="0.868415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.916755"
                                 y3="0.500909"
                                 z3="3.538982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.850386"
                                 y3="0.033648"
                                 z3="5.955255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.595672"
                                 y3="-2.170795"
                                 z3="6.821702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.510747"
                                 y3="-3.415756"
                                 z3="2.820791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.418553"
                                 y3="-3.897476"
                                 z3="5.235676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.141228"
                                 y3="-1.654797"
                                 z3="-1.313606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.189071"
                                 y3="-2.185613"
                                 z3="-2.57295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="8.367868"
                                 y3="-2.371183"
                                 z3="-1.39186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="8.462195"
                                 y3="-2.027268"
                                 z3="1.065829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.405921"
                                 y3="-1.518086"
                                 z3="2.326105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a21 a30" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a28" order="S"/>
                        </bondArray>
                        <formula concise="C15H16BN3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">232.9915999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C15H16BN3/c1-19-12-15(17-18-19)16(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-12,16-17H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,17,23,15,16,21,22,13,14,19,20,1,12,18,3,7,6,5,4/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,18.2/rA:35nC3HC3NN2NB4CHHHC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s12;s12;s13;s14;s15s16;s7;s18;s18;s19;s20;s21s22;s6;s7;s20;s22;s23;s19;s21;s13;s15;s17;s16;s14;/rC:3.131,1.5807,.7935;3.8367,2.3072,1.1625;3.0689,.2099,.8828;2.0358,1.9495,.0736;1.305,.9062,-.2893;1.9383,-.1211,.2042;3.7796,-1.1354,1.411;1.6252,3.2911,-.3076;.7087,3.2025,-.8876;1.4424,3.8884,.5866;2.4044,3.7559,-.913;5.1088,-1.5426,.6089;5.0873,-1.7355,-.7808;6.3496,-1.6569,1.2496;6.2409,-2.0338,-1.4984;7.5147,-1.947,.5404;7.4637,-2.139,-.8368;3.7232,-1.4176,2.9834;4.139,-2.6544,3.5028;3.2563,-.4671,3.9005;4.0926,-2.9296,4.8656;3.2131,-.7269,5.2695;3.6303,-1.962,5.7565;2.1492,-1.4121,.4299;2.7909,-2.0136,.8684;2.9168,.5009,3.539;2.8504,.0336,5.9553;3.5957,-2.1708,6.8217;4.5107,-3.4158,2.8208;4.4186,-3.8975,5.2357;4.1412,-1.6548,-1.3136;6.1891,-2.1856,-2.573;8.3679,-2.3712,-1.3919;8.4622,-2.0273,1.0658;6.4059,-1.5181,2.3261;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 1.078006 0.000000 1.375133 2.250931 0.000000 1.361454 2.134641 2.179103 0.000000 2.227493 3.237348 2.229409 1.324577 0.000000 2.160057 3.227870 1.359546 2.077049 1.303832 0.000000 2.859892 3.452016 1.610506 3.787608 3.630838 2.423975 0.000000 2.530855 2.831946 3.604911 1.453869 2.406389 3.464546 5.214275 0.000000 3.365096 3.845634 4.202513 2.062834 2.446784 3.708175 5.790650 1.088218 0.000000 2.866985 2.926501 4.032982 2.091532 3.111242 4.058118 5.601830 1.090797 1.783805 0.000000 2.858667 2.908309 4.030073 2.091040 3.117509 4.061654 5.587259 1.090715 1.783870 1.786547 0.000000 3.701496 4.092198 2.703253 4.682416 4.612257 3.498140 1.605009 6.028297 6.642092 6.552802 6.140465 0.000000 4.159684 4.656647 3.259796 4.860156 4.639629 3.673285 2.621934 6.121812 6.600600 6.839847 6.113237 1.403267 0.000000 4.587992 4.694320 3.792414 5.744377 5.863959 4.786579 2.627346 7.016218 7.746068 7.434420 7.038517 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7.141364 7.004093 5.852970 3.905304 8.458553 9.063832 8.474578 8.996620 4.590851 5.856446 4.448575 6.776375 5.602195 6.671382 2.442410 1.391164 2.773909 0.000000 5.036516 5.144163 4.487896 5.962103 6.099901 5.258270 3.921152 7.054829 7.721594 6.809319 7.679471 5.097039 6.413756 5.182862 7.528630 6.508205 7.572842 2.441993 2.773747 1.394073 2.405826 0.000000 6.118075 6.274804 5.365106 7.080738 7.084145 6.089274 4.425889 8.269726 8.907949 8.108117 8.870167 5.372076 6.701550 5.272578 7.710674 6.503617 7.628752 2.827535 2.411965 2.412269 1.394118 1.391550 0.000000 3.170674 4.149489 1.918849 3.382401 2.569927 1.327467 1.922935 4.789450 5.010587 5.349764 5.345805 2.967952 3.194207 4.286671 4.565855 5.393257 5.511511 2.999721 3.865935 3.763594 5.074992 5.002368 5.555982 0.000000 3.611094 4.455281 2.240798 4.111957 3.474694 2.179375 1.429406 5.557119 5.884497 6.060655 6.050660 2.379453 2.840886 3.596754 4.183853 4.735612 4.975743 2.386969 3.027829 3.435419 4.302449 4.604698 4.959875 0.982820 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3744472 0.3260307 0.1921695</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="61">-10.31161 -10.28868 -10.28755 -10.28708 -10.28671 -10.28650 -10.28570 -10.28489 -10.28392 -10.28383 -10.28230 -10.26954 -10.26947 -6.83075 -1.22769 -1.03780 -0.94257 -0.93836 -0.92572 -0.85923 -0.83688 -0.83082 -0.82981 -0.82271 -0.75188 -0.70750 -0.69272 -0.68445 -0.67997 -0.67211 -0.64724 -0.60937 -0.60266 -0.58994 -0.58436 -0.55494 -0.52802 -0.52578 -0.52322 -0.52088 -0.51874 -0.51405 -0.49148 -0.49002 -0.48666 -0.46996 -0.46041 -0.44521 -0.43765 -0.43280 -0.40828 -0.40654 -0.39478 -0.39080 -0.37910 -0.37381 -0.33929 -0.31811 -0.31387 -0.31049 -0.30533</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="280">0.04905 0.05257 0.07386 0.07829 0.08449 0.11488 0.14601 0.17900 0.18593 0.19111 0.20451 0.21095 0.22140 0.23402 0.23720 0.24176 0.24519 0.25095 0.25500 0.25914 0.26448 0.27577 0.27966 0.28281 0.28832 0.29439 0.33754 0.34399 0.35735 0.36202 0.38529 0.39451 0.39705 0.40511 0.41123 0.41758 0.42554 0.44036 0.46135 0.47240 0.50615 0.54600 0.55830 0.56564 0.58011 0.59029 0.60378 0.61166 0.62606 0.62708 0.63080 0.64011 0.64793 0.65288 0.66671 0.67778 0.68428 0.68726 0.68957 0.69759 0.70200 0.70262 0.70563 0.71202 0.71364 0.71739 0.72198 0.72480 0.73087 0.73429 0.74253 0.75001 0.75950 0.76398 0.78061 0.79171 0.80338 0.82748 0.82822 0.84346 0.86698 0.87120 0.88622 0.89095 0.91358 0.91945 0.92470 0.92883 0.93051 0.93222 0.93454 0.93577 0.94607 0.95417 0.95565 0.96021 0.97091 0.97321 0.99779 1.01165 1.01758 1.02704 1.04406 1.04914 1.06376 1.06880 1.08991 1.09925 1.11335 1.12742 1.14108 1.15308 1.16317 1.19292 1.20256 1.21269 1.22861 1.24496 1.25933 1.26245 1.27050 1.27956 1.29886 1.31858 1.32613 1.33487 1.35859 1.37544 1.37805 1.40832 1.42566 1.43455 1.44459 1.44996 1.46088 1.49442 1.49986 1.50187 1.50524 1.51516 1.52033 1.52787 1.54746 1.55393 1.56017 1.57270 1.59504 1.60687 1.61610 1.63100 1.65014 1.70410 1.74812 1.77738 1.79615 1.80907 1.83431 1.84408 1.86637 1.88228 1.90204 1.91259 1.92084 1.93361 1.94090 1.94460 1.97519 1.99040 2.00708 2.03090 2.03340 2.04153 2.06628 2.06974 2.07203 2.07363 2.08241 2.08381 2.09234 2.09731 2.10157 2.10502 2.12228 2.13565 2.14706 2.16248 2.17036 2.17752 2.19722 2.20795 2.21980 2.23709 2.24455 2.27212 2.28527 2.29200 2.30677 2.33015 2.36138 2.36705 2.38847 2.39409 2.40119 2.40856 2.41684 2.42571 2.44863 2.47505 2.48110 2.48193 2.48439 2.49101 2.50392 2.51009 2.51222 2.51676 2.54820 2.55228 2.57854 2.58429 2.58845 2.59456 2.60118 2.61844 2.62227 2.63241 2.63682 2.64106 2.65523 2.67314 2.69488 2.70070 2.71918 2.72504 2.73889 2.74877 2.75348 2.76146 2.77474 2.78884 2.79550 2.81489 2.82804 2.83835 2.85293 2.85691 2.88928 2.90144 2.93699 2.94329 2.96577 2.98643 2.99941 3.03469 3.08840 3.11950 3.15083 3.17226 3.18062 3.20019 3.26684 3.28701 3.30230 3.31023 3.34463 3.34548 3.36284 3.36344 3.44611 3.46832 3.48500 3.50899 3.53351 3.53640 3.62841 3.63333 3.71074 3.98429 4.01947 4.02376</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="10">62 63 64 65 66 67 68 69 70 71</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">-0.33929 -0.31811 -0.31387 -0.31049 -0.30533 0.04905 0.05257 0.07386 0.07829 0.08449</array>
                     <matrix cols="10"
                             dataType="xsd:double"
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                        <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">4D 0</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4D+1</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4D-1</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4D+2</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4D-2</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  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">4D 0</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4D+1</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4D-1</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4D+2</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4D-2</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  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">4D 0</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4D+1</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4D-1</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4D+2</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4D-2</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">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">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</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">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</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">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</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">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</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">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</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">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</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">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</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">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</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">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</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">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</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">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                     </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="346">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="346">1   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|2   H  1S|2S|3PX|3PY|3PZ|3   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4   N  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5   N  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6   N  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|7   B  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|9   H  1S|2S|3PX|3PY|3PZ|10  H  1S|2S|3PX|3PY|3PZ|11  H  1S|2S|3PX|3PY|3PZ|12  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|13  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|14  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|15  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|16  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|17  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|18  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|19  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|20  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|21  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|22  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|23  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|24  H  1S|2S|3PX|3PY|3PZ|25  H  1S|2S|3PX|3PY|3PZ|26  H  1S|2S|3PX|3PY|3PZ|27  H  1S|2S|3PX|3PY|3PZ|28  H  1S|2S|3PX|3PY|3PZ|29  H  1S|2S|3PX|3PY|3PZ|30  H  1S|2S|3PX|3PY|3PZ|31  H  1S|2S|3PX|3PY|3PZ|32  H  1S|2S|3PX|3PY|3PZ|33  H  1S|2S|3PX|3PY|3PZ|34  H  1S|2S|3PX|3PY|3PZ|35  H  1S|2S|3PX|3PY|3PZ</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="346">1.99614 0.68157 0.66692 0.76906 0.63875 0.43589 0.21526 0.23035 0.33572 0.00678 0.00866 0.00831 0.01193 0.01335 0.52361 0.27407 0.00489 0.00431 0.00343 1.99686 0.68661 0.66353 0.77576 0.60757 0.48908 0.15717 0.11735 0.28097 0.00669 0.00866 0.00828 0.01452 0.00987 1.99700 0.78704 0.83170 0.80802 0.86445 0.72768 0.36660 0.30300 0.48831 0.01038 0.00793 0.01232 0.01719 0.01669 1.99732 0.84056 0.86478 0.67842 0.78294 0.83136 0.41265 0.14311 0.43587 0.00942 0.00915 0.01745 0.01155 0.02364 1.99741 0.80922 0.78123 0.87766 0.75635 0.85399 0.36064 0.43134 0.45095 0.00919 0.00754 0.01056 0.01384 0.01400 1.99666 0.53984 0.48988 0.45071 0.59035 0.34222 0.19777 0.13299 0.24006 0.01383 0.01521 0.01102 0.00751 0.01510 1.99622 0.66105 0.74698 0.62025 0.74459 0.57255 0.34621 0.16840 0.34110 0.00482 0.00739 0.01165 0.01020 0.00775 0.52269 0.27812 0.00588 0.00146 0.00375 0.52593 0.28587 0.00245 0.00319 0.00533 0.52581 0.28528 0.00453 0.00257 0.00388 1.99694 0.67386 0.75820 0.54415 0.74745 0.51827 0.14163 0.38469 0.11761 0.00959 0.00936 0.00518 0.00405 0.00434 1.99654 0.67744 0.73480 0.56578 0.75312 0.51486 0.25792 0.42754 0.20659 0.00864 0.01364 0.00542 0.00477 0.00327 1.99658 0.67777 0.75155 0.55831 0.74199 0.51787 0.19723 0.42849 0.27264 0.01114 0.01014 0.00245 0.00571 0.00631 1.99654 0.67763 0.75261 0.56815 0.73861 0.49334 0.18193 0.42561 0.25774 0.01055 0.00981 0.00260 0.00560 0.00638 1.99653 0.67765 0.73987 0.56706 0.75212 0.49402 0.24767 0.42633 0.19019 0.00899 0.01212 0.00566 0.00488 0.00324 1.99651 0.67785 0.73982 0.56698 0.75233 0.49828 0.24459 0.42700 0.20061 0.00867 0.01235 0.00557 0.00449 0.00386 1.99704 0.67283 0.56236 0.71541 0.77528 0.52732 0.33838 0.15269 0.17023 0.00669 0.00466 0.01011 0.00551 0.00539 1.99660 0.67776 0.57735 0.72618 0.74891 0.51847 0.40302 0.26025 0.21590 0.00858 0.00594 0.01268 0.00404 0.00452 1.99657 0.67798 0.57753 0.71861 0.75466 0.51396 0.41189 0.28529 0.19924 0.01081 0.00665 0.01031 0.00443 0.00366 1.99654 0.67777 0.58300 0.71993 0.75649 0.49320 0.40925 0.26829 0.18804 0.00956 0.00657 0.01084 0.00434 0.00359 1.99654 0.67763 0.58387 0.72467 0.75110 0.49215 0.41066 0.24220 0.21063 0.00823 0.00580 0.01211 0.00415 0.00454 1.99651 0.67823 0.58387 0.73377 0.74091 0.49855 0.39885 0.20642 0.26540 0.01040 0.00333 0.00957 0.00578 0.00588 0.40902 0.30288 0.00929 0.01303 0.00508 0.54679 0.49183 0.00259 0.00514 0.00181 0.53316 0.35833 0.00308 0.00647 0.00270 0.53356 0.33431 0.00319 0.00472 0.00409 0.53331 0.33068 0.00256 0.00217 0.00729 0.53213 0.33799 0.00322 0.00461 0.00427 0.53327 0.33136 0.00304 0.00644 0.00251 0.53340 0.34627 0.00622 0.00267 0.00317 0.53342 0.33316 0.00189 0.00270 0.00740 0.53335 0.33172 0.00576 0.00290 0.00336 0.53341 0.33306 0.00612 0.00268 0.00319 0.53099 0.34244 0.00188 0.00262 0.00780</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="35">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35</array>
                           <array dataType="xsd:string" dictRef="cc:elementType" size="35">C H C N N N B C H H H C C C C C C C C C C C C H H H H H H H H H H H H</array>
                           <array dataType="xsd:double" dictRef="x:charge" size="35">-0.018692 0.189691 0.177089 -0.238305 -0.058233 -0.373929 -0.043161 -0.239141 0.188090 0.177231 0.177927 0.084677 -0.170338 -0.178177 -0.127127 -0.126324 -0.138906 0.056093 -0.160212 -0.171587 -0.127415 -0.124281 -0.137466 0.260702 -0.048158 0.096252 0.120131 0.123984 0.117780 0.123392 0.108270 0.121431 0.122912 0.121540 0.114261</array>
                        </list>
                        <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                     </module>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.7226 5.4911 -0.8803</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.6080</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-117.8306 -94.2564 -108.0943</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">12.0524 -3.9446 2.3827</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-11.1035 12.4707 -1.3672 12.0524 -3.9446 2.3827</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-1354.5568 309.1697 -464.0424 -411.7505 105.4793 -189.2950 -431.3904 77.0415 -154.6211 4.7528</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12818.0456 -2262.0895 -4399.5230 1644.3778 -1926.5520 1854.0436 700.0251 -1703.7570 698.3958 -2502.3139 -2935.1182 -1112.8099 280.9887 -520.3991 488.1522</array>
                  </list>
               </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=11111111111111111111111111111111111</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 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   108 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     0.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">102 vectors produced by pass  0 Test12= 1.85D-14 1.00D-09 XBig12= 7.57D-02 6.37D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form   102 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">102 vectors produced by pass  1 Test12= 1.85D-14 1.00D-09 XBig12= 9.65D-03 2.65D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">102 vectors produced by pass  2 Test12= 1.85D-14 1.00D-09 XBig12= 2.02D-04 3.19D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">102 vectors produced by pass  3 Test12= 1.85D-14 1.00D-09 XBig12= 2.15D-06 1.64D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">102 vectors produced by pass  4 Test12= 1.85D-14 1.00D-09 XBig12= 1.34D-08 1.37D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">102 vectors produced by pass  5 Test12= 1.85D-14 1.00D-09 XBig12= 7.20D-11 7.51D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">98 vectors produced by pass  6 Test12= 1.85D-14 1.00D-09 XBig12= 3.72D-13 5.51D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">26 vectors produced by pass  7 Test12= 1.85D-14 1.00D-09 XBig12= 1.70D-15 4.10D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 3.33D-16</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension   736 with   108 vectors.</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.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">0.000 0.000 0.000 0.000 0.000 0.000</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">196.663 -32.741 191.260 12.852 -1.751 230.322</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="35">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="35">6 1 6 7 7 7 5 6 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000013746 0.000000555 -0.000007195</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000003330 0.000000065 -0.000000413</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000005662 -0.000007765 -0.000003836</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000010948 0.000028512 -0.000000448</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000029971 -0.000001231 0.000011623</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001723222 0.006818231 -0.001559658</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006719099 0.006762279 0.003633105</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000435 0.000004133 0.000000349</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000851 0.000000374 0.000001668</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000002491 0.000001659 0.000000718</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000002225 0.000001509 0.000001365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000454 0.000003973 -0.000005837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000002072 0.000000324 -0.000000398</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001685 0.000001200 0.000003442</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000227 0.000001276 -0.000000358</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000002002 0.000000200 -0.000000392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000817 0.000001346 -0.000000302</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000002948 -0.000002668 0.000001252</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000829 0.000005617 -0.000006272</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000002577 -0.000000989 0.000002729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000875 -0.000000366 0.000006670</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000887 -0.000000306 -0.000003694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000003080 -0.000005805 0.000000810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006074675 -0.010838889 0.004558711</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011084192 -0.002773889 -0.006626177</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000946 0.000000985 0.000000950</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000056 -0.000000267 -0.000000169</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000331 -0.000001808 -0.000000513</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001988 -0.000002446 -0.000001405</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000002061 -0.000001821 -0.000002445</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000511 -0.000000762 -0.000000800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000321 0.000002134 -0.000001353</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001108 0.000003529 -0.000001024</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000971 0.000001491 -0.000000148</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000308 -0.000000383 -0.000000556</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.011084192</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.002194348</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">7</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-770.017274561</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT277385.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Mar  9 20:30:53 2021</scalar>
               </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="19">1 3 4 5 6 7 8 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">C C N N N B C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">0.170999 0.177089 -0.238305 -0.058233 -0.113227 -0.091319 0.304107 0.084677 -0.062068 -0.063917 -0.005695 -0.004784 -0.015994 0.056093 -0.042432 -0.075336 -0.004023 -0.004149 -0.013483</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="10">62 63 64 65 66 67 68 69 70 71</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">-0.34212 -0.31605 -0.31184 -0.30817 -0.30091 0.04483 0.05262 0.07575 0.08013 0.08655</array>
                        <matrix cols="10"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">4D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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">10  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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">11  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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">12  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">4D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">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">4D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">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">4D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">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">4D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">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">4D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">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">4D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">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">4D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  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">4D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  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">4D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-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">4D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  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">4D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  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">4D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">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">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                        </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="346">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="346">1   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|2   H  1S|2S|3PX|3PY|3PZ|3   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4   N  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5   N  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6   N  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|7   B  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|9   H  1S|2S|3PX|3PY|3PZ|10  H  1S|2S|3PX|3PY|3PZ|11  H  1S|2S|3PX|3PY|3PZ|12  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|13  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|14  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|15  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|16  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|17  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|18  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|19  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|20  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|21  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|22  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|23  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|24  H  1S|2S|3PX|3PY|3PZ|25  H  1S|2S|3PX|3PY|3PZ|26  H  1S|2S|3PX|3PY|3PZ|27  H  1S|2S|3PX|3PY|3PZ|28  H  1S|2S|3PX|3PY|3PZ|29  H  1S|2S|3PX|3PY|3PZ|30  H  1S|2S|3PX|3PY|3PZ|31  H  1S|2S|3PX|3PY|3PZ|32  H  1S|2S|3PX|3PY|3PZ|33  H  1S|2S|3PX|3PY|3PZ|34  H  1S|2S|3PX|3PY|3PZ|35  H  1S|2S|3PX|3PY|3PZ</array>
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               <property>
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                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">C H C N N N B C H H H C C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">-0.019824 0.193706 0.188451 -0.234590 -0.047251 -0.366842 -0.006801 -0.240378 0.190315 0.180463 0.181241 0.080242 -0.170431 -0.179902 -0.126947 -0.126064 -0.140061 0.055233 -0.161236 -0.174779 -0.127489 -0.123822 -0.138793 0.285716 -0.118493 0.092079 0.118035 0.122153 0.116796 0.121755 0.104011 0.119505 0.121303 0.120039 0.112662</array>
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                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
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               <property>
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                     <module>
                        <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                        <array dataType="xsd:integer" dictRef="x:serial" size="10">62 63 64 65 66 67 68 69 70 71</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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            <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">4.008E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.112E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-9.4487771,10.221249,-0.7724719,11.0691391,-3.9303115,2.5224491</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H16B1N3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.5253232 2.4664751 -0.5306445</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
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                     </property>
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                        id="a28"
                        x3="3.5956715"
                        y3="-2.17079518"
                        z3="6.82170243"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.51074698"
                        y3="-3.41575629"
                        z3="2.82079123"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.41855312"
                        y3="-3.89747593"
                        z3="5.23567584"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.14122838"
                        y3="-1.65479698"
                        z3="-1.3136064"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.18907106"
                        y3="-2.18561318"
                        z3="-2.5729504"/>
                  <atom elementType="H"
                        id="a33"
                        x3="8.36786759"
                        y3="-2.37118308"
                        z3="-1.39185954"/>
                  <atom elementType="H"
                        id="a34"
                        x3="8.46219539"
                        y3="-2.02726829"
                        z3="1.0658293"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.40592148"
                        y3="-1.51808563"
                        z3="2.32610495"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">232.9915999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C15H16BN3/c1-19-12-15(17-18-19)16(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-12,16-17H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,17,23,15,16,21,22,13,14,19,20,1,12,18,3,7,6,5,4/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,18.2/rA:35nC3HC3NN2NB4CHHHC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s12;s12;s13;s14;s15s16;s7;s18;s18;s19;s20;s21s22;s6;s7;s20;s22;s23;s19;s21;s13;s15;s17;s16;s14;/rC:3.131,1.5807,.7935;3.8367,2.3072,1.1625;3.0689,.2099,.8828;2.0358,1.9495,.0736;1.305,.9062,-.2893;1.9383,-.1211,.2042;3.7796,-1.1354,1.411;1.6252,3.2911,-.3076;.7087,3.2025,-.8876;1.4424,3.8884,.5866;2.4044,3.7559,-.913;5.1088,-1.5426,.6089;5.0873,-1.7355,-.7808;6.3496,-1.6569,1.2496;6.2409,-2.0338,-1.4984;7.5147,-1.947,.5404;7.4637,-2.139,-.8368;3.7232,-1.4176,2.9834;4.139,-2.6544,3.5028;3.2563,-.4671,3.9005;4.0926,-2.9296,4.8656;3.2131,-.7269,5.2695;3.6303,-1.962,5.7565;2.1492,-1.4121,.4299;2.7909,-2.0136,.8684;2.9168,.5009,3.539;2.8504,.0336,5.9553;3.5957,-2.1708,6.8217;4.5107,-3.4158,2.8208;4.4186,-3.8975,5.2357;4.1412,-1.6548,-1.3136;6.1891,-2.1856,-2.573;8.3679,-2.3712,-1.3919;8.4622,-2.0273,1.0658;6.4059,-1.5181,2.3261;</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-IRENE3734</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">ZOUBRITL</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">MeQHBPh2 TS1 rough</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.01</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/GenECP</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="atom"
                      formalCharge="0"
                      id="mol.l202.orient"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="3.130962"
                        y3="1.580687"
                        z3="0.7935">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a2"
                        x3="3.836698"
                        y3="2.307231"
                        z3="1.162509">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a3"
                        x3="3.068895"
                        y3="0.209863"
                        z3="0.882839">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a4"
                        x3="2.035839"
                        y3="1.949538"
                        z3="0.073631">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a5"
                        x3="1.304969"
                        y3="0.90618"
                        z3="-0.289327">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a6"
                        x3="1.938275"
                        y3="-0.121104"
                        z3="0.20422">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="B"
                        id="a7"
                        x3="3.77962"
                        y3="-1.135354"
                        z3="1.411035">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a8"
                        x3="1.62523"
                        y3="3.291092"
                        z3="-0.307642">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a9"
                        x3="0.708701"
                        y3="3.202544"
                        z3="-0.887601">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a10"
                        x3="1.442422"
                        y3="3.888416"
                        z3="0.586574">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a11"
                        x3="2.404369"
                        y3="3.755945"
                        z3="-0.913045">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a12"
                        x3="5.108843"
                        y3="-1.542612"
                        z3="0.608939">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a13"
                        x3="5.087303"
                        y3="-1.735508"
                        z3="-0.78084">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a14"
                        x3="6.349614"
                        y3="-1.656896"
                        z3="1.249572">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a15"
                        x3="6.240897"
                        y3="-2.033806"
                        z3="-1.498448">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a16"
                        x3="7.514709"
                        y3="-1.946964"
                        z3="0.540351">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a17"
                        x3="7.463683"
                        y3="-2.13897"
                        z3="-0.836813">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a18"
                        x3="3.723233"
                        y3="-1.417551"
                        z3="2.98341">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a19"
                        x3="4.139048"
                        y3="-2.654377"
                        z3="3.502756">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a20"
                        x3="3.256329"
                        y3="-0.467067"
                        z3="3.900545">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a21"
                        x3="4.092579"
                        y3="-2.929555"
                        z3="4.86564">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a22"
                        x3="3.213147"
                        y3="-0.726945"
                        z3="5.2695">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a23"
                        x3="3.630283"
                        y3="-1.961957"
                        z3="5.756483">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a24"
                        x3="2.149173"
                        y3="-1.412142"
                        z3="0.429857">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a25"
                        x3="2.790944"
                        y3="-2.013583"
                        z3="0.868415">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a26"
                        x3="2.916755"
                        y3="0.500909"
                        z3="3.538982">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a27"
                        x3="2.850386"
                        y3="0.033648"
                        z3="5.955255">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a28"
                        x3="3.595672"
                        y3="-2.170795"
                        z3="6.821702">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a29"
                        x3="4.510747"
                        y3="-3.415756"
                        z3="2.820791">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a30"
                        x3="4.418553"
                        y3="-3.897476"
                        z3="5.235676">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a31"
                        x3="4.141228"
                        y3="-1.654797"
                        z3="-1.313606">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a32"
                        x3="6.189071"
                        y3="-2.185613"
                        z3="-2.57295">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a33"
                        x3="8.367868"
                        y3="-2.371183"
                        z3="-1.39186">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a34"
                        x3="8.462195"
                        y3="-2.027268"
                        z3="1.065829">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a35"
                        x3="6.405921"
                        y3="-1.518086"
                        z3="2.326105">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
               </bondArray>
               <formula concise="C15H16BN3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">232.9915999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C15H16BN3/c1-19-12-15(17-18-19)16(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-12,16-17H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,17,23,15,16,21,22,13,14,19,20,1,12,18,3,7,6,5,4/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,18.2/rA:35nC3HC3NN2NB4CHHHC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s12;s12;s13;s14;s15s16;s7;s18;s18;s19;s20;s21s22;s6;s7;s20;s22;s23;s19;s21;s13;s15;s17;s16;s14;/rC:3.131,1.5807,.7935;3.8367,2.3072,1.1625;3.0689,.2099,.8828;2.0358,1.9495,.0736;1.305,.9062,-.2893;1.9383,-.1211,.2042;3.7796,-1.1354,1.411;1.6252,3.2911,-.3076;.7087,3.2025,-.8876;1.4424,3.8884,.5866;2.4044,3.7559,-.913;5.1088,-1.5426,.6089;5.0873,-1.7355,-.7808;6.3496,-1.6569,1.2496;6.2409,-2.0338,-1.4984;7.5147,-1.947,.5404;7.4637,-2.139,-.8368;3.7232,-1.4176,2.9834;4.139,-2.6544,3.5028;3.2563,-.4671,3.9005;4.0926,-2.9296,4.8656;3.2131,-.7269,5.2695;3.6303,-1.962,5.7565;2.1492,-1.4121,.4299;2.7909,-2.0136,.8684;2.9168,.5009,3.539;2.8504,.0336,5.9553;3.5957,-2.1708,6.8217;4.5107,-3.4158,2.8208;4.4186,-3.8975,5.2357;4.1412,-1.6548,-1.3136;6.1891,-2.1856,-2.573;8.3679,-2.3712,-1.3919;8.4622,-2.0273,1.0658;6.4059,-1.5181,2.3261;</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">MeQHBPh2 TS1 rough</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 =  0 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="38">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 1 1 3 3 4 4 5 6 7 7 7 8 8 8 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">2 3 4 6 7 5 8 6 24 12 18 25 9 10 11 13 14 15 31 16 35 17 32 17 34 33 19 20 21 29 22 26 23 30 23 27 28 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.078 1.3751 1.3615 1.3595 1.6105 1.3246 1.4539 1.3038 1.3275 1.605 1.5985 1.4294 1.0882 1.0908 1.0907 1.4033 1.4011 1.3909 1.0888 1.3945 1.0869 1.3943 1.0864 1.3914 1.0864 1.0861 1.4044 1.4009 1.3912 1.0876 1.3941 1.0877 1.3941 1.0863 1.3915 1.0864 1.086 0.9828</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="60">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">2 2 3 1 1 6 1 1 5 4 3 3 3 3 12 12 18 4 4 4 9 9 10 7 7 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 7 7 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">1 1 1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">3 4 4 6 7 7 5 8 8 6 5 12 18 25 18 25 25 9 10 11 10 11 11 13 14 14 15 31 31 16 35 35 17 32 32 17 34 34 16 33 33 19 20 20 21 29 29 22 26 26 23 30 30 23 27 27 22 28 28 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">132.7787 121.6682 105.5525 104.3464 146.5168 109.1088 112.044 128.0126 119.9434 104.4113 113.6457 114.4261 117.033 94.7873 118.4244 103.133 103.9187 107.6106 109.7335 109.6991 109.8955 109.9076 109.9594 121.1386 121.7094 117.0799 121.8506 119.1944 118.9543 121.6232 119.2318 119.1449 119.9144 120.0439 120.0417 120.0956 119.8703 120.0335 119.4343 120.2477 120.3179 120.5829 122.4085 117.007 121.7754 119.0662 119.158 121.7841 119.3564 118.8595 119.9868 119.9959 120.0172 119.9876 119.9774 120.0346 119.4564 120.2551 120.2884 104.1854</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="88">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">2 2 4 4 2 2 3 3 1 7 1 1 1 6 6 6 1 8 1 1 1 5 5 5 4 3 3 18 18 25 25 3 3 12 12 25 25 3 12 18 7 7 14 14 7 7 13 13 12 12 31 31 12 12 35 35 13 13 32 32 14 14 34 34 7 7 20 20 7 7 19 19 18 18 29 29 18 18 26 26 19 19 30 30 20 20 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">3 3 3 3 4 4 4 4 6 6 7 7 7 7 7 7 5 5 8 8 8 8 8 8 6 12 12 12 12 12 12 18 18 18 18 18 18 25 25 25 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="88">6 7 6 7 5 8 5 8 5 5 12 18 25 12 18 25 6 6 9 10 11 9 10 11 3 13 14 13 14 13 14 19 20 19 20 19 20 24 24 24 15 31 15 31 16 35 16 35 17 32 17 32 17 34 17 34 16 33 16 33 15 33 15 33 21 29 21 29 22 26 22 26 23 30 23 30 23 27 23 27 22 28 22 28 21 28 21 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="88">-179.6377 -2.0211 0.0725 177.6891 179.6276 -0.2986 -0.1226 179.9513 -0.0027 -178.6114 -71.2101 73.7403 -177.9756 106.3462 -108.7034 -0.4194 0.1187 -179.9485 179.3348 -61.1156 59.7901 -0.5862 118.9634 -120.1309 -0.0699 -56.4579 120.3655 159.1097 -24.0669 45.0841 -138.0925 170.4931 -9.0374 -45.9882 134.4813 67.6091 -111.9214 0.2286 -116.2365 119.6116 177.2688 -3.0449 0.3038 179.9901 -176.827 3.2936 0.1194 -179.7599 -0.4563 179.4843 179.8567 -0.2027 -0.3894 179.8865 179.49 -0.2341 0.1773 -179.9707 -179.7633 0.0887 0.2359 -179.6161 179.9595 0.1075 -179.5848 0.6457 -0.0297 -179.7991 -179.9826 0.0582 0.471 -179.4881 -0.3322 179.8025 179.4371 -0.4283 -0.5501 179.6734 179.4092 -0.3672 0.2586 -179.7694 -179.876 0.096 0.172 -179.8 179.9483 -0.0237</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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">saddle point</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="99">-0.05350 0.00017 0.00070 0.00478 0.00499 0.00581 0.00996 0.01322 0.01411 0.01621 0.01754 0.01775 0.01799 0.01810 0.02177 0.02250 0.02494 0.02524 0.02547 0.02580 0.02665 0.02705 0.02801 0.02826 0.02926 0.02940 0.03072 0.03334 0.04828 0.05138 0.05639 0.05950 0.06126 0.06159 0.07864 0.10419 0.11098 0.11119 0.11572 0.11737 0.11861 0.12296 0.12304 0.12501 0.12544 0.13109 0.13126 0.13542 0.13676 0.15079 0.15861 0.17181 0.18191 0.18644 0.18930 0.19279 0.19400 0.19513 0.19562 0.19610 0.19798 0.20019 0.21604 0.24780 0.26793 0.28401 0.28527 0.28708 0.31324 0.35197 0.35369 0.35727 0.36021 0.36231 0.36268 0.36295 0.36375 0.36390 0.36412 0.36448 0.36635 0.36646 0.38231 0.38606 0.41454 0.42401 0.42533 0.42804 0.42890 0.46493 0.48324 0.48459 0.48726 0.48763 0.49491 0.52351 0.52368 0.56961 0.59932</array>
                     <module cmlx:templateRef="negativeeigenvaluelist">
                        <scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">R9        R38       R12       A60       A5</scalar>
                        <scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">1                    0.69992  -0.60111   0.20592  -0.16361  -0.12497</scalar>
                        <scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">A6        D34       A11       D35       A16</scalar>
                     </module>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 87.06 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">0.00007785 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000000 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="186">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="186">2.03714 2.59863 2.57278 2.56917 3.04341 2.50309 2.74741 2.46389 2.50855 3.03303 3.02071 2.70119 2.05643 2.06131 2.06115 2.65179 2.64763 2.62850 2.05747 2.63519 2.05395 2.63481 2.05302 2.62940 2.05303 2.05238 2.65395 2.64734 2.62892 2.05532 2.63442 2.05539 2.63450 2.05282 2.62965 2.05308 2.05234 1.85726 2.31742 2.12351 1.84224 1.82119 2.55720 1.90431 1.95554 2.23424 2.09341 1.82232 1.98349 1.99711 2.04261 1.65435 2.06690 1.80001 1.81372 1.87816 1.91521 1.91461 1.91804 1.91825 1.91915 2.11427 2.12423 2.04343 2.12669 2.08034 2.07614 2.12272 2.08099 2.07947 2.09290 2.09516 2.09512 2.09606 2.09213 2.09498 2.08452 2.09872 2.09994 2.10457 2.13643 2.04216 2.12538 2.07810 2.07970 2.12553 2.08316 2.07449 2.09416 2.09432 2.09470 2.09418 2.09400 2.09500 2.08491 2.09885 2.09943 1.81838 -3.13527 -0.03528 0.00127 3.10126 3.13509 -0.00521 -0.00214 3.14074 -0.00005 -3.11736 -1.24285 1.28701 -3.10626 1.85609 -1.89723 -0.00732 0.00207 -3.14069 3.12998 -1.06667 1.04353 -0.01023 2.07630 -2.09668 -0.00122 -0.98538 2.10077 2.77699 -0.42005 0.78687 -2.41017 2.97567 -0.15773 -0.80265 2.34714 1.18000 -1.95340 0.00399 -2.02871 2.08762 3.09392 -0.05314 0.00530 3.14142 -3.08621 0.05748 0.00208 -3.13740 -0.00796 3.13259 3.13909 -0.00354 -0.00680 3.13961 3.13269 -0.00409 0.00309 -3.14108 -3.13746 0.00155 0.00412 -3.13489 3.14089 0.00188 -3.13435 0.01127 -0.00052 -3.13809 -3.14129 0.00102 0.00822 -3.13266 -0.00580 3.13815 3.13177 -0.00747 -0.00960 3.13589 3.13128 -0.00641 0.00451 -3.13757 -3.13943 0.00168 0.00300 -3.13810 3.14069 -0.00041</array>
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                     </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">0.000003 0.000000 0.000385 0.000078</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">-6.388346e-11</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="38">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 1 1 3 3 4 4 5 6 7 7 7 8 8 8 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">2 3 4 6 7 5 8 6 24 12 18 25 9 10 11 13 14 15 31 16 35 17 32 17 34 33 19 20 21 29 22 26 23 30 23 27 28 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.078 1.3751 1.3615 1.3595 1.6105 1.3246 1.4539 1.3038 1.3275 1.605 1.5985 1.4294 1.0882 1.0908 1.0907 1.4033 1.4011 1.3909 1.0888 1.3945 1.0869 1.3943 1.0864 1.3914 1.0864 1.0861 1.4044 1.4009 1.3912 1.0876 1.3941 1.0877 1.3941 1.0863 1.3915 1.0864 1.086 0.9828</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="60">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">2 2 3 1 1 6 1 1 5 4 3 3 3 3 12 12 18 4 4 4 9 9 10 7 7 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 7 7 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">1 1 1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">3 4 4 6 7 7 5 8 8 6 5 12 18 25 18 25 25 9 10 11 10 11 11 13 14 14 15 31 31 16 35 35 17 32 32 17 34 34 16 33 33 19 20 20 21 29 29 22 26 26 23 30 30 23 27 27 22 28 28 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">132.7787 121.6682 105.5525 104.3464 146.5168 109.1088 112.044 128.0126 119.9434 104.4113 113.6457 114.4261 117.033 94.7873 118.4244 103.133 103.9187 107.6106 109.7335 109.6991 109.8955 109.9076 109.9594 121.1386 121.7094 117.0799 121.8506 119.1944 118.9543 121.6232 119.2318 119.1449 119.9144 120.0439 120.0417 120.0956 119.8703 120.0335 119.4343 120.2477 120.3179 120.5829 122.4085 117.007 121.7754 119.0662 119.158 121.7841 119.3564 118.8595 119.9868 119.9959 120.0172 119.9876 119.9774 120.0346 119.4564 120.2551 120.2884 104.1854</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="87">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">2 2 4 4 2 2 3 3 1 7 1 1 1 6 6 6 1 8 1 1 1 5 5 5 4 3 3 18 18 25 25 3 3 12 12 25 25 3 12 18 7 7 14 14 7 7 13 13 12 12 31 31 12 12 35 35 13 13 32 32 14 14 34 34 7 7 20 20 7 7 19 19 18 18 29 29 18 18 26 26 19 19 30 30 20 20 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">3 3 3 3 4 4 4 4 6 6 7 7 7 7 7 7 5 5 8 8 8 8 8 8 6 12 12 12 12 12 12 18 18 18 18 18 18 25 25 25 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="87">6 7 6 7 5 8 5 8 5 5 12 18 25 12 18 25 6 6 9 10 11 9 10 11 3 13 14 13 14 13 14 19 20 19 20 19 20 24 24 24 15 31 15 31 16 35 16 35 17 32 17 32 17 34 17 34 16 33 16 33 15 33 15 33 21 29 21 29 22 26 22 26 23 30 23 30 23 27 23 27 22 28 22 28 21 28 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="87">-179.6377 -2.0211 0.0725 177.6891 179.6276 -0.2986 -0.1226 179.9513 -0.0027 -178.6114 -71.2101 73.7403 -177.9756 106.3462 -108.7034 -0.4194 0.1187 -179.9485 179.3348 -61.1156 59.7901 -0.5862 118.9634 -120.1309 -0.0699 -56.4579 120.3655 159.1097 -24.0669 45.0841 -138.0925 170.4931 -9.0374 -45.9882 134.4813 67.6091 -111.9214 0.2286 -116.2365 119.6116 177.2688 -3.0449 0.3038 179.9901 -176.827 3.2936 0.1194 -179.7599 -0.4563 179.4843 179.8567 -0.2027 -0.3894 179.8865 179.49 -0.2341 0.1773 -179.9707 -179.7633 0.0887 0.2359 -179.6161 179.9595 0.1075 -179.5848 0.6457 -0.0297 -179.7991 -179.9826 0.0582 0.471 -179.4881 -0.3322 179.8025 179.4371 -0.4283 -0.5501 179.6734 179.4092 -0.3672 0.2586 -179.7694 -179.876 0.096 0.172 -179.8 179.9483</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="630">0.000000 1.078006 0.000000 1.375133 2.250931 0.000000 1.361454 2.134641 2.179103 0.000000 2.227493 3.237348 2.229409 1.324577 0.000000 2.160057 3.227870 1.359546 2.077049 1.303832 0.000000 2.859892 3.452016 1.610506 3.787608 3.630838 2.423975 0.000000 2.530855 2.831946 3.604911 1.453869 2.406389 3.464546 5.214275 0.000000 3.365096 3.845634 4.202513 2.062834 2.446784 3.708175 5.790650 1.088218 0.000000 2.866985 2.926501 4.032982 2.091532 3.111242 4.058118 5.601830 1.090797 1.783805 0.000000 2.858667 2.908309 4.030073 2.091040 3.117509 4.061654 5.587259 1.090715 1.783870 1.786547 0.000000 3.701496 4.092198 2.703253 4.682416 4.612257 3.498140 1.605009 6.028297 6.642092 6.552802 6.140465 0.000000 4.159684 4.656647 3.259796 4.860156 4.639629 3.673285 2.621934 6.121812 6.600600 6.839847 6.113237 1.403267 0.000000 4.587992 4.694320 3.792414 5.744377 5.863959 4.786579 2.627346 7.016218 7.746068 7.434420 7.038517 1.401066 2.392108 0.000000 5.290490 5.630761 4.556992 6.001748 5.871020 5.007002 3.915379 7.146813 7.641838 7.902240 6.970141 2.442109 1.390943 2.775877 0.000000 5.632552 5.658005 4.953227 6.739330 6.884015 5.877361 3.920165 7.927313 8.653220 8.421786 7.794299 2.440573 2.771743 1.394482 2.405585 0.000000 5.938539 6.076267 5.271469 6.856114 6.892201 5.973749 4.430846 7.990815 8.611860 8.637766 7.768686 2.826856 2.411036 2.413824 1.394283 1.391420 0.000000 3.759776 4.147596 2.736609 4.759348 4.685993 3.548344 1.598492 6.115877 6.739243 6.253016 6.609600 2.752030 4.016386 3.156162 5.177398 4.541377 5.394953 0.000000 5.127579 5.494153 4.026544 6.113789 5.923635 4.705444 2.609964 7.495799 8.083689 7.654022 7.975000 3.248184 4.482488 3.310349 5.460304 4.546577 5.490966 1.404408 0.000000 3.723270 3.940863 3.098373 4.687734 4.821684 3.939514 2.630228 5.873081 6.548496 5.765666 6.459900 3.927248 5.184281 4.244027 6.364860 5.622704 6.552835 1.400912 2.392018 0.000000 6.152180 6.418924 5.173643 7.141364 7.004093 5.852970 3.905304 8.458553 9.063832 8.474578 8.996620 4.590851 5.856446 4.448575 6.776375 5.602195 6.671382 2.442410 1.391164 2.773909 0.000000 5.036516 5.144163 4.487896 5.962103 6.099901 5.258270 3.921152 7.054829 7.721594 6.809319 7.679471 5.097039 6.413756 5.182862 7.528630 6.508205 7.572842 2.441993 2.773747 1.394073 2.405826 0.000000 6.118075 6.274804 5.365106 7.080738 7.084145 6.089274 4.425889 8.269726 8.907949 8.108117 8.870167 5.372076 6.701550 5.272578 7.710674 6.503617 7.628752 2.827535 2.411965 2.412269 1.394118 1.391550 0.000000 3.170674 4.149489 1.918849 3.382401 2.569927 1.327467 1.922935 4.789450 5.010587 5.349764 5.345805 2.967952 3.194207 4.286671 4.565855 5.393257 5.511511 2.999721 3.865935 3.763594 5.074992 5.002368 5.555982 0.000000 3.611094 4.455281 2.240798 4.111957 3.474694 2.179375 1.429406 5.557119 5.884497 6.060655 6.050660 2.379453 2.840886 3.596754 4.183853 4.735612 4.975743 2.386969 3.027829 3.435419 4.302449 4.604698 4.959875 0.982820 0.000000 2.957951 3.123574 2.676369 3.857875 4.173493 3.530575 2.819582 4.924396 5.636397 4.729226 5.538803 4.191226 5.326697 4.656398 6.546021 6.010411 6.840401 2.153962 3.383953 1.087665 3.861433 2.142467 3.390006 3.730363 3.670207 0.000000 5.395903 5.395591 5.080177 6.239200 6.491874 5.824972 4.783301 7.164902 7.839221 6.757539 7.824830 6.014010 7.314963 6.102949 8.445568 7.416193 8.493231 3.420483 3.860166 2.153448 3.392768 1.086442 2.151787 5.754305 5.483669 2.461933 0.000000 7.115391 7.220615 6.419901 8.058951 8.079717 7.123150 5.511923 9.194694 9.830602 8.956972 9.816912 6.425164 7.759709 6.236740 8.731603 7.407046 8.579941 3.913584 3.397722 3.398677 2.156111 2.154150 1.086049 6.597242 6.009487 4.286628 2.483093 0.000000 5.565803 5.996401 4.356571 6.516014 6.215222 4.931408 2.778884 7.943243 8.485848 8.231481 8.355337 2.959507 4.015893 2.990611 4.853765 4.047412 4.871148 2.153938 1.087628 3.381450 2.143050 3.861301 3.392202 3.912553 2.955602 4.289157 4.947732 4.288890 0.000000 7.169455 7.444974 6.135063 8.155465 7.955826 6.762271 4.760822 9.497712 10.083045 9.544193 10.021904 5.237230 6.428047 4.963690 7.220985 5.952878 7.017142 3.421433 2.150914 3.860187 1.086304 3.392111 2.153798 5.867100 5.027040 4.947722 4.293096 2.484762 2.464188 0.000000 3.991102 4.682046 3.074285 4.398673 3.956276 3.083669 2.797187 5.639506 5.963010 6.451470 5.696776 2.155236 1.088766 3.383320 2.141593 3.860426 3.391233 4.323813 4.918995 5.420436 6.309553 6.712640 7.095180 2.658351 2.590987 5.449221 7.573207 8.169892 4.508965 6.928175 0.000000 5.905086 6.298648 5.236056 6.430646 6.215189 5.481254 4.772907 7.480279 7.868106 8.331093 7.237497 3.421222 2.151313 3.862252 1.086410 3.392184 2.154294 6.127268 6.429350 7.311670 7.764107 8.513980 8.716472 5.092729 4.839407 7.435130 9.423493 9.746048 5.781217 8.187787 2.461986 0.000000 6.915074 6.995989 6.317845 7.804542 7.863919 6.996427 5.516839 8.871305 9.485966 9.542462 8.563543 3.912923 3.396989 3.400105 2.156198 2.154363 1.086070 6.451746 6.474595 7.600200 7.599090 8.581863 8.585510 6.550616 6.028167 7.891561 9.497679 9.501400 5.806457 7.864533 4.287635 2.485270 0.000000 6.443101 6.339753 5.841740 7.622172 7.852863 6.851086 4.779246 8.770147 9.554240 9.192510 8.605740 3.418862 3.858135 2.152658 3.392599 1.086419 2.151640 5.148460 5.002148 6.129510 5.860566 6.849394 6.734529 6.374723 5.674703 6.577239 7.723099 7.538815 4.541116 6.102159 4.946838 4.293354 2.483427 0.000000 4.761998 4.752674 4.025490 6.016284 6.223927 5.139438 2.807365 7.274601 8.066633 7.542716 7.370204 2.152133 3.382179 1.086905 3.862694 2.145289 3.392405 2.763870 2.795421 3.674702 3.713898 4.413987 4.434939 4.661211 3.929178 4.209714 5.312291 5.341716 2.727188 4.251674 4.288942 4.949077 4.289553 2.464919 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3744472 0.3260307 0.1921695</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">-770.017274561</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=11111111111111111111111111111111111</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   108 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">105 vectors produced by pass  0 Test12= 1.85D-14 1.00D-09 XBig12= 1.06D+02 4.09D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form   105 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">105 vectors produced by pass  1 Test12= 1.85D-14 1.00D-09 XBig12= 9.54D+00 6.01D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">105 vectors produced by pass  2 Test12= 1.85D-14 1.00D-09 XBig12= 1.74D-01 7.22D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">105 vectors produced by pass  3 Test12= 1.85D-14 1.00D-09 XBig12= 1.72D-03 4.96D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">105 vectors produced by pass  4 Test12= 1.85D-14 1.00D-09 XBig12= 9.50D-06 2.81D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">105 vectors produced by pass  5 Test12= 1.85D-14 1.00D-09 XBig12= 3.98D-08 1.82D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">97 vectors produced by pass  6 Test12= 1.85D-14 1.00D-09 XBig12= 2.03D-10 9.81D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">25 vectors produced by pass  7 Test12= 1.85D-14 1.00D-09 XBig12= 8.67D-13 7.11D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  8 Test12= 1.85D-14 1.00D-09 XBig12= 3.84D-15 4.81D-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   755 with   108 vectors.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      208.23 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">62 63 64 65 66 67 68 69 70 71</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">-0.342116 -0.316047 -0.311844 -0.308174 -0.300905 0.044832 0.052618 0.075747 0.080127 0.086550</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="10">1.459554 1.096326 1.116495 1.150923 1.196649 2.010688 1.263908 1.285154 1.334801 1.355856</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.649663265437D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT43881.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Mar  9 20:42:33 2021</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="61">-10.31749 -10.28642 -10.28562 -10.28518 -10.28469 -10.28452 -10.28387 -10.28261 -10.28163 -10.28087 -10.27988 -10.26659 -10.26645 -6.82504 -1.23783 -1.04650 -0.94106 -0.93608 -0.93315 -0.86543 -0.83438 -0.82853 -0.82763 -0.82029 -0.75631 -0.71521 -0.69022 -0.68236 -0.67784 -0.66988 -0.64961 -0.60896 -0.60761 -0.58830 -0.58316 -0.55649 -0.52858 -0.52734 -0.52362 -0.52262 -0.51685 -0.51322 -0.49507 -0.48805 -0.48662 -0.46743 -0.45833 -0.44391 -0.43756 -0.43127 -0.40698 -0.40481 -0.40026 -0.39466 -0.37879 -0.37160 -0.34212 -0.31605 -0.31184 -0.30817 -0.30091</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="280">0.04483 0.05262 0.07575 0.08013 0.08655 0.11108 0.14490 0.17652 0.18808 0.19213 0.20306 0.20909 0.22136 0.23534 0.23845 0.23989 0.24676 0.25248 0.25561 0.26077 0.26484 0.27657 0.28021 0.28376 0.28892 0.29093 0.33376 0.34577 0.35571 0.36516 0.38743 0.39598 0.39876 0.40740 0.40919 0.41302 0.42766 0.43755 0.46199 0.46987 0.50699 0.54657 0.55686 0.56589 0.57769 0.58969 0.60353 0.60610 0.62257 0.62862 0.63217 0.64150 0.64870 0.65359 0.66784 0.67919 0.68202 0.69007 0.69122 0.69896 0.70188 0.70425 0.70690 0.71322 0.71389 0.71890 0.72369 0.72535 0.73227 0.73496 0.73729 0.75093 0.75747 0.76473 0.77938 0.79230 0.80269 0.82480 0.82826 0.83946 0.86309 0.86571 0.88527 0.89042 0.91294 0.91968 0.92500 0.92659 0.93091 0.93223 0.93550 0.93563 0.94445 0.95129 0.95545 0.95975 0.97008 0.97495 0.99554 1.01233 1.01919 1.03076 1.04520 1.05173 1.06064 1.06600 1.09210 1.09638 1.11285 1.12399 1.14377 1.15609 1.16052 1.18870 1.19646 1.20775 1.23001 1.24737 1.26054 1.26229 1.27021 1.27765 1.30213 1.31487 1.32520 1.33348 1.36041 1.37636 1.38083 1.41097 1.42658 1.43690 1.44057 1.45024 1.45919 1.49752 1.50175 1.50429 1.50792 1.51806 1.52287 1.52787 1.54821 1.55437 1.55925 1.56940 1.59081 1.60620 1.61544 1.63351 1.65707 1.70033 1.74758 1.78959 1.80053 1.80643 1.83353 1.84578 1.86731 1.88334 1.90212 1.90958 1.92054 1.93178 1.94208 1.94570 1.97528 1.99403 2.00146 2.03308 2.03431 2.04204 2.06288 2.07035 2.07101 2.07506 2.08213 2.08379 2.08913 2.10024 2.10334 2.10587 2.12347 2.13533 2.14368 2.16411 2.17287 2.17961 2.19561 2.20260 2.21990 2.23690 2.24176 2.26205 2.27561 2.28205 2.29616 2.32496 2.35864 2.36143 2.36833 2.38907 2.39563 2.39821 2.41089 2.41985 2.44927 2.46877 2.48274 2.48383 2.48578 2.48590 2.50419 2.51141 2.51231 2.51728 2.54955 2.55414 2.57503 2.58596 2.58982 2.59556 2.59989 2.61859 2.62342 2.63446 2.63688 2.64095 2.64945 2.66932 2.69634 2.70199 2.71922 2.72698 2.74280 2.74943 2.75239 2.76061 2.77485 2.78460 2.79700 2.81118 2.82350 2.84133 2.85308 2.86083 2.88359 2.90127 2.93570 2.93988 2.96669 2.98102 2.98723 3.02574 3.08718 3.12245 3.14239 3.17417 3.18219 3.21058 3.28004 3.29382 3.30382 3.32178 3.34616 3.34688 3.36455 3.36472 3.44771 3.46936 3.48157 3.50635 3.53502 3.53811 3.63019 3.63477 3.70510 3.89700 4.01980 4.02511</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="10">62 63 64 65 66 67 68 69 70 71</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">-0.34212 -0.31605 -0.31184 -0.30817 -0.30091 0.04483 0.05262 0.07575 0.08013 0.08655</array>
                        <matrix cols="10"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="346">-0.00100 0.00006 -0.00003 -0.00466 0.00151 0.00117 0.00976 0.00341 -0.00169 0.00192 0.00339 0.00011 0.00167 0.01047 -0.00024 -0.00747 -0.02091 -0.00390 0.00422 -0.00906 0.14342 -0.00402 0.01333 -0.02665 0.01851 -0.13653 -0.01459 0.04519 -0.05401 -0.03123 -0.02527 -0.00015 -0.00226 -0.01030 -0.00028 0.02365 0.01957 -0.00209 -0.00398 0.01069 -0.22861 0.00156 -0.01965 0.04365 -0.02665 0.21555 0.00090 -0.06634 0.07054 0.05229 -0.00859 -0.00371 -0.00559 -0.00497 -0.01365 0.02944 -0.09829 -0.02206 -0.00648 0.00961 0.11384 0.00126 0.01259 -0.01389 0.01691 -0.19186 0.00358 0.07732 -0.06322 -0.05653 -0.01271 -0.00516 0.00278 0.01166 0.00873 0.00973 0.00251 -0.03868 -0.01767 -0.00669 -0.17023 0.00710 -0.01693 0.03470 -0.01899 0.27256 0.01574 -0.07301 0.12282 0.08578 -0.00190 -0.00002 -0.00019 -0.00025 0.00071 0.01597 -0.00374 -0.00049 0.00012 -0.00120 0.00064 -0.00015 0.00008 -0.00106 0.00082 0.00783 -0.00023 0.00005 0.00003 0.00015 0.01131 -0.00001 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                           <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>
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                           <scalar dataType="xsd:string" dictRef="x:label">4D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</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>
                           <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">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">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                        </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="346">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="346">1   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|2   H  1S|2S|3PX|3PY|3PZ|3   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4   N  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5   N  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6   N  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|7   B  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|9   H  1S|2S|3PX|3PY|3PZ|10  H  1S|2S|3PX|3PY|3PZ|11  H  1S|2S|3PX|3PY|3PZ|12  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|13  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|14  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|15  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|16  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|17  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|18  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|19  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|20  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|21  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|22  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|23  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|24  H  1S|2S|3PX|3PY|3PZ|25  H  1S|2S|3PX|3PY|3PZ|26  H  1S|2S|3PX|3PY|3PZ|27  H  1S|2S|3PX|3PY|3PZ|28  H  1S|2S|3PX|3PY|3PZ|29  H  1S|2S|3PX|3PY|3PZ|30  H  1S|2S|3PX|3PY|3PZ|31  H  1S|2S|3PX|3PY|3PZ|32  H  1S|2S|3PX|3PY|3PZ|33  H  1S|2S|3PX|3PY|3PZ|34  H  1S|2S|3PX|3PY|3PZ|35  H  1S|2S|3PX|3PY|3PZ</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="346">1.99613 0.68200 0.66617 0.76953 0.63845 0.43854 0.21327 0.23239 0.33447 0.00671 0.00867 0.00818 0.01198 0.01332 0.52330 0.27036 0.00488 0.00434 0.00341 1.99685 0.68890 0.66001 0.77937 0.60091 0.49494 0.15284 0.11450 0.27477 0.00683 0.00897 0.00817 0.01502 0.00945 1.99700 0.78773 0.83102 0.80885 0.86275 0.72770 0.36524 0.30242 0.48698 0.01042 0.00798 0.01244 0.01725 0.01681 1.99731 0.84044 0.86623 0.67700 0.78426 0.83240 0.40708 0.13956 0.43164 0.00945 0.00929 0.01756 0.01129 0.02375 1.99733 0.80766 0.79116 0.86899 0.77423 0.83194 0.36258 0.41767 0.45939 0.00951 0.00762 0.01016 0.01471 0.01391 1.99662 0.53603 0.49276 0.44335 0.58785 0.32726 0.19613 0.13393 0.23226 0.01389 0.01451 0.01024 0.00829 0.01367 1.99622 0.66128 0.74796 0.61838 0.74566 0.57447 0.34663 0.16661 0.34157 0.00485 0.00734 0.01154 0.01023 0.00764 0.52256 0.27602 0.00592 0.00145 0.00373 0.52554 0.28301 0.00244 0.00321 0.00534 0.52542 0.28235 0.00453 0.00256 0.00390 1.99693 0.67443 0.76132 0.54103 0.74577 0.52263 0.13994 0.38133 0.12377 0.00960 0.00931 0.00514 0.00417 0.00438 1.99654 0.67745 0.73555 0.56613 0.75165 0.51521 0.25378 0.42913 0.20922 0.00857 0.01374 0.00530 0.00487 0.00328 1.99658 0.67751 0.75274 0.55885 0.74021 0.51817 0.19589 0.43052 0.27371 0.01105 0.01016 0.00246 0.00572 0.00633 1.99654 0.67747 0.75420 0.56816 0.73684 0.49298 0.18039 0.42722 0.25819 0.01045 0.00983 0.00261 0.00561 0.00647 1.99654 0.67753 0.74090 0.56715 0.75074 0.49383 0.24583 0.42667 0.19198 0.00896 0.01212 0.00561 0.00498 0.00324 1.99651 0.67753 0.74067 0.56798 0.75084 0.49810 0.24304 0.42838 0.20209 0.00864 0.01232 0.00552 0.00455 0.00389 1.99703 0.67357 0.55919 0.71432 0.77776 0.53039 0.33830 0.15159 0.17017 0.00664 0.00480 0.01016 0.00548 0.00535 1.99660 0.67772 0.57790 0.72589 0.74868 0.51854 0.40334 0.26221 0.21461 0.00860 0.00594 0.01268 0.00403 0.00451 1.99657 0.67748 0.57915 0.71761 0.75429 0.51389 0.41504 0.28433 0.20057 0.01086 0.00664 0.01025 0.00443 0.00366 1.99654 0.67766 0.58319 0.71916 0.75678 0.49321 0.40969 0.26814 0.18817 0.00955 0.00662 0.01084 0.00433 0.00360 1.99653 0.67746 0.58425 0.72430 0.75084 0.49173 0.41127 0.24224 0.21033 0.00821 0.00583 0.01212 0.00415 0.00456 1.99651 0.67784 0.58534 0.73344 0.74026 0.49828 0.40021 0.20729 0.26468 0.01040 0.00333 0.00956 0.00578 0.00588 0.39937 0.28425 0.00864 0.01693 0.00510 0.53765 0.57296 0.00204 0.00444 0.00141 0.53360 0.36208 0.00310 0.00647 0.00268 0.53371 0.33625 0.00320 0.00471 0.00410 0.53342 0.33241 0.00257 0.00217 0.00728 0.53225 0.33886 0.00321 0.00459 0.00429 0.53340 0.33287 0.00305 0.00643 0.00250 0.53384 0.35010 0.00626 0.00263 0.00316 0.53355 0.33495 0.00189 0.00274 0.00736 0.53344 0.33323 0.00578 0.00291 0.00334 0.53352 0.33446 0.00613 0.00265 0.00320 0.53115 0.34390 0.00187 0.00265 0.00776</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="35">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="35">C H C N N N B C H H H C C C C C C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="35">-0.019824 0.193706 0.188451 -0.234590 -0.047251 -0.366842 -0.006801 -0.240378 0.190315 0.180463 0.181241 0.080242 -0.170431 -0.179902 -0.126947 -0.126064 -0.140061 0.055233 -0.161237 -0.174779 -0.127489 -0.123822 -0.138793 0.285716 -0.118493 0.092079 0.118035 0.122153 0.116796 0.121755 0.104011 0.119505 0.121303 0.120039 0.112662</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="19">1 3 4 5 6 7 8 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">C C N N N B C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">0.173882 0.188451 -0.234590 -0.047251 -0.081127 -0.125294 0.311640 0.080242 -0.066421 -0.067240 -0.007442 -0.006025 -0.018758 0.055233 -0.044440 -0.082700 -0.005734 -0.005786 -0.016640</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.polariz">
                     <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">194.012 -49.543 188.747 1.357 -11.762 241.945</array>
                     <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">198.235 -31.787 191.511 13.772 -0.530 230.533</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">-1306.0952 -2.0391 -0.0005 0.0003 0.0005 3.5519 6.7566 20.3218 39.3711</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="99">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="99">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
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                        <array dataType="xsd:double" id="a1.104" size="3">0.000000480 0.000000675 -0.000000680</array>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a2"
                        x3="3.83669772"
                        y3="2.30723124"
                        z3="1.16250923"/>
                  <atom elementType="C"
                        id="a3"
                        x3="3.06889517"
                        y3="0.20986305"
                        z3="0.8828391"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.03583879"
                        y3="1.94953788"
                        z3="0.07363096"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.30496889"
                        y3="0.90618002"
                        z3="-0.28932658"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.93827453"
                        y3="-0.12110429"
                        z3="0.20422032"/>
                  <atom elementType="B"
                        id="a7"
                        x3="3.77961973"
                        y3="-1.13535353"
                        z3="1.41103547"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.62522972"
                        y3="3.29109176"
                        z3="-0.30764203"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.7087005"
                        y3="3.20254358"
                        z3="-0.88760092"/>
                  <atom elementType="H"
                        id="a10"
                        x3="1.44242158"
                        y3="3.88841644"
                        z3="0.58657417"/>
                  <atom elementType="H"
                        id="a11"
                        x3="2.40436888"
                        y3="3.75594458"
                        z3="-0.91304498"/>
                  <atom elementType="C"
                        id="a12"
                        x3="5.10884279"
                        y3="-1.54261158"
                        z3="0.60893863"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.08730306"
                        y3="-1.73550831"
                        z3="-0.78083969"/>
                  <atom elementType="C"
                        id="a14"
                        x3="6.3496143"
                        y3="-1.65689634"
                        z3="1.24957194"/>
                  <atom elementType="C"
                        id="a15"
                        x3="6.24089668"
                        y3="-2.03380644"
                        z3="-1.49844799"/>
                  <atom elementType="C"
                        id="a16"
                        x3="7.514709"
                        y3="-1.94696389"
                        z3="0.5403508"/>
                  <atom elementType="C"
                        id="a17"
                        x3="7.46368312"
                        y3="-2.13896959"
                        z3="-0.83681333"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.72323289"
                        y3="-1.4175506"
                        z3="2.98340985"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.13904765"
                        y3="-2.6543767"
                        z3="3.50275568"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.25632869"
                        y3="-0.46706718"
                        z3="3.90054501"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.09257926"
                        y3="-2.92955522"
                        z3="4.86564022"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.21314735"
                        y3="-0.72694457"
                        z3="5.26949982"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.63028275"
                        y3="-1.96195688"
                        z3="5.75648324"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.14917287"
                        y3="-1.41214209"
                        z3="0.42985693"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.79094404"
                        y3="-2.01358261"
                        z3="0.86841509"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.91675549"
                        y3="0.50090876"
                        z3="3.53898186"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.85038591"
                        y3="0.03364791"
                        z3="5.95525495"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.5956715"
                        y3="-2.17079518"
                        z3="6.82170243"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.51074698"
                        y3="-3.41575629"
                        z3="2.82079123"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.41855312"
                        y3="-3.89747593"
                        z3="5.23567584"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.14122838"
                        y3="-1.65479698"
                        z3="-1.3136064"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.18907106"
                        y3="-2.18561318"
                        z3="-2.5729504"/>
                  <atom elementType="H"
                        id="a33"
                        x3="8.36786759"
                        y3="-2.37118308"
                        z3="-1.39185954"/>
                  <atom elementType="H"
                        id="a34"
                        x3="8.46219539"
                        y3="-2.02726829"
                        z3="1.0658293"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.40592148"
                        y3="-1.51808563"
                        z3="2.32610495"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">232.9915999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C15H16BN3/c1-19-12-15(17-18-19)16(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-12,16-17H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,17,23,15,16,21,22,13,14,19,20,1,12,18,3,7,6,5,4/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,18.2/rA:35nC3HC3NN2NB4CHHHC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s12;s12;s13;s14;s15s16;s7;s18;s18;s19;s20;s21s22;s6;s7;s20;s22;s23;s19;s21;s13;s15;s17;s16;s14;/rC:3.131,1.5807,.7935;3.8367,2.3072,1.1625;3.0689,.2099,.8828;2.0358,1.9495,.0736;1.305,.9062,-.2893;1.9383,-.1211,.2042;3.7796,-1.1354,1.411;1.6252,3.2911,-.3076;.7087,3.2025,-.8876;1.4424,3.8884,.5866;2.4044,3.7559,-.913;5.1088,-1.5426,.6089;5.0873,-1.7355,-.7808;6.3496,-1.6569,1.2496;6.2409,-2.0338,-1.4984;7.5147,-1.947,.5404;7.4637,-2.139,-.8368;3.7232,-1.4176,2.9834;4.139,-2.6544,3.5028;3.2563,-.4671,3.9005;4.0926,-2.9296,4.8656;3.2131,-.7269,5.2695;3.6303,-1.962,5.7565;2.1492,-1.4121,.4299;2.7909,-2.0136,.8684;2.9168,.5009,3.539;2.8504,.0336,5.9553;3.5957,-2.1708,6.8217;4.5107,-3.4158,2.8208;4.4186,-3.8975,5.2357;4.1412,-1.6548,-1.3136;6.1891,-2.1856,-2.573;8.3679,-2.3712,-1.3919;8.4622,-2.0273,1.0658;6.4059,-1.5181,2.3261;</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-IRENE3734</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">ZOUBRITL</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">MeQHBPh2 TS1</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Mar-2021</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">3-Jul-2019</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.01</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">FTS</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(NoFreeze,TS,NoEigenTest,CalcFC)</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,chelpg)</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>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">geom=check</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">guess=tcheck</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="atom"
                      formalCharge="0"
                      id="mol.l202.orient"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="3.130962"
                        y3="1.580687"
                        z3="0.7935">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a2"
                        x3="3.836698"
                        y3="2.307231"
                        z3="1.162509">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a3"
                        x3="3.068895"
                        y3="0.209863"
                        z3="0.882839">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a4"
                        x3="2.035839"
                        y3="1.949538"
                        z3="0.073631">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a5"
                        x3="1.304969"
                        y3="0.90618"
                        z3="-0.289327">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a6"
                        x3="1.938275"
                        y3="-0.121104"
                        z3="0.20422">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="B"
                        id="a7"
                        x3="3.77962"
                        y3="-1.135354"
                        z3="1.411035">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a8"
                        x3="1.62523"
                        y3="3.291092"
                        z3="-0.307642">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a9"
                        x3="0.708701"
                        y3="3.202544"
                        z3="-0.887601">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a10"
                        x3="1.442422"
                        y3="3.888416"
                        z3="0.586574">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a11"
                        x3="2.404369"
                        y3="3.755945"
                        z3="-0.913045">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a12"
                        x3="5.108843"
                        y3="-1.542612"
                        z3="0.608939">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a13"
                        x3="5.087303"
                        y3="-1.735508"
                        z3="-0.78084">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a14"
                        x3="6.349614"
                        y3="-1.656896"
                        z3="1.249572">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a15"
                        x3="6.240897"
                        y3="-2.033806"
                        z3="-1.498448">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a16"
                        x3="7.514709"
                        y3="-1.946964"
                        z3="0.540351">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a17"
                        x3="7.463683"
                        y3="-2.13897"
                        z3="-0.836813">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a18"
                        x3="3.723233"
                        y3="-1.417551"
                        z3="2.98341">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a19"
                        x3="4.139048"
                        y3="-2.654377"
                        z3="3.502756">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a20"
                        x3="3.256329"
                        y3="-0.467067"
                        z3="3.900545">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a21"
                        x3="4.092579"
                        y3="-2.929555"
                        z3="4.86564">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a22"
                        x3="3.213147"
                        y3="-0.726945"
                        z3="5.2695">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a23"
                        x3="3.630283"
                        y3="-1.961957"
                        z3="5.756483">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a24"
                        x3="2.149173"
                        y3="-1.412142"
                        z3="0.429857">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a25"
                        x3="2.790944"
                        y3="-2.013583"
                        z3="0.868415">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a26"
                        x3="2.916755"
                        y3="0.500909"
                        z3="3.538982">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a27"
                        x3="2.850386"
                        y3="0.033648"
                        z3="5.955255">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a28"
                        x3="3.595672"
                        y3="-2.170795"
                        z3="6.821702">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a29"
                        x3="4.510747"
                        y3="-3.415756"
                        z3="2.820791">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a30"
                        x3="4.418553"
                        y3="-3.897476"
                        z3="5.235676">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a31"
                        x3="4.141228"
                        y3="-1.654797"
                        z3="-1.313606">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a32"
                        x3="6.189071"
                        y3="-2.185613"
                        z3="-2.57295">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a33"
                        x3="8.367868"
                        y3="-2.371183"
                        z3="-1.39186">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a34"
                        x3="8.462195"
                        y3="-2.027268"
                        z3="1.065829">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a35"
                        x3="6.405921"
                        y3="-1.518086"
                        z3="2.326105">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
               </bondArray>
               <formula concise="C15H16BN3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">232.9915999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C15H16BN3/c1-19-12-15(17-18-19)16(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-12,16-17H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,17,23,15,16,21,22,13,14,19,20,1,12,18,3,7,6,5,4/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,18.2/rA:35nC3HC3NN2NB4CHHHC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s12;s12;s13;s14;s15s16;s7;s18;s18;s19;s20;s21s22;s6;s7;s20;s22;s23;s19;s21;s13;s15;s17;s16;s14;/rC:3.131,1.5807,.7935;3.8367,2.3072,1.1625;3.0689,.2099,.8828;2.0358,1.9495,.0736;1.305,.9062,-.2893;1.9383,-.1211,.2042;3.7796,-1.1354,1.411;1.6252,3.2911,-.3076;.7087,3.2025,-.8876;1.4424,3.8884,.5866;2.4044,3.7559,-.913;5.1088,-1.5426,.6089;5.0873,-1.7355,-.7808;6.3496,-1.6569,1.2496;6.2409,-2.0338,-1.4984;7.5147,-1.947,.5404;7.4637,-2.139,-.8368;3.7232,-1.4176,2.9834;4.139,-2.6544,3.5028;3.2563,-.4671,3.9005;4.0926,-2.9296,4.8656;3.2131,-.7269,5.2695;3.6303,-1.962,5.7565;2.1492,-1.4121,.4299;2.7909,-2.0136,.8684;2.9168,.5009,3.539;2.8504,.0336,5.9553;3.5957,-2.1708,6.8217;4.5107,-3.4158,2.8208;4.4186,-3.8975,5.2357;4.1412,-1.6548,-1.3136;6.1891,-2.1856,-2.573;8.3679,-2.3712,-1.3919;8.4622,-2.0273,1.0658;6.4059,-1.5181,2.3261;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=64</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=30GB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">oldchk=MeQHBPh2_TS1_rough.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=MeQHBPh2_TS1.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title"># opt=(NoFreeze,TS,NoEigenTest,CalcFC) freq wb97xd/genecp scrf=(solven</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/5=1,6=300,10=4,11=1,18=20,26=3,29=2002,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=2,72=13,74=-58,116=-2,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=101/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,7=300,38=6,53=13/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1,13=1,31=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/15=8,20=3,28=1,96=20/1,2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/10=1,25=1,30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/5=1,6=300,10=4,11=1,18=20,26=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=2,14=-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">1/5=1,6=300,11=1,18=20,26=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">6/15=8,19=2,20=3,28=1,96=20/1,2</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">MeQHBPh2 TS1</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">Structure from the checkpoint file:  "MeQHBPh2_TS1.chk"</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Charge =  0 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="38">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 1 1 3 3 4 4 5 6 7 7 7 8 8 8 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">2 3 4 6 7 5 8 6 24 12 18 25 9 10 11 13 14 15 31 16 35 17 32 17 34 33 19 20 21 29 22 26 23 30 23 27 28 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.078 1.3751 1.3615 1.3595 1.6105 1.3246 1.4539 1.3038 1.3275 1.605 1.5985 1.4294 1.0882 1.0908 1.0907 1.4033 1.4011 1.3909 1.0888 1.3945 1.0869 1.3943 1.0864 1.3914 1.0864 1.0861 1.4044 1.4009 1.3912 1.0876 1.3941 1.0877 1.3941 1.0863 1.3915 1.0864 1.086 0.9828</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="60">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">2 2 3 1 1 6 1 1 5 4 3 3 3 3 12 12 18 4 4 4 9 9 10 7 7 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 7 7 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">1 1 1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">3 4 4 6 7 7 5 8 8 6 5 12 18 25 18 25 25 9 10 11 10 11 11 13 14 14 15 31 31 16 35 35 17 32 32 17 34 34 16 33 33 19 20 20 21 29 29 22 26 26 23 30 30 23 27 27 22 28 28 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">132.7787 121.6682 105.5525 104.3464 146.5168 109.1088 112.044 128.0126 119.9434 104.4113 113.6457 114.4261 117.033 94.7873 118.4244 103.133 103.9187 107.6106 109.7335 109.6991 109.8955 109.9076 109.9594 121.1386 121.7094 117.0799 121.8506 119.1944 118.9543 121.6232 119.2318 119.1449 119.9144 120.0439 120.0417 120.0956 119.8703 120.0335 119.4343 120.2477 120.3179 120.5829 122.4085 117.007 121.7754 119.0662 119.158 121.7841 119.3564 118.8595 119.9868 119.9959 120.0172 119.9876 119.9774 120.0346 119.4564 120.2551 120.2884 104.1854</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="88">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">2 2 4 4 2 2 3 3 1 7 1 1 1 6 6 6 1 8 1 1 1 5 5 5 4 3 3 18 18 25 25 3 3 12 12 25 25 3 12 18 7 7 14 14 7 7 13 13 12 12 31 31 12 12 35 35 13 13 32 32 14 14 34 34 7 7 20 20 7 7 19 19 18 18 29 29 18 18 26 26 19 19 30 30 20 20 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">3 3 3 3 4 4 4 4 6 6 7 7 7 7 7 7 5 5 8 8 8 8 8 8 6 12 12 12 12 12 12 18 18 18 18 18 18 25 25 25 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="88">6 7 6 7 5 8 5 8 5 5 12 18 25 12 18 25 6 6 9 10 11 9 10 11 3 13 14 13 14 13 14 19 20 19 20 19 20 24 24 24 15 31 15 31 16 35 16 35 17 32 17 32 17 34 17 34 16 33 16 33 15 33 15 33 21 29 21 29 22 26 22 26 23 30 23 30 23 27 23 27 22 28 22 28 21 28 21 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="88">-179.6377 -2.0211 0.0725 177.6891 179.6276 -0.2986 -0.1226 179.9513 -0.0027 -178.6114 -71.2101 73.7403 -177.9756 106.3462 -108.7034 -0.4194 0.1187 -179.9485 179.3348 -61.1156 59.7901 -0.5862 118.9634 -120.1309 -0.0699 -56.4579 120.3655 159.1097 -24.0669 45.0841 -138.0925 170.4931 -9.0374 -45.9882 134.4813 67.6091 -111.9214 0.2286 -116.2365 119.6116 177.2688 -3.0449 0.3038 179.9901 -176.827 3.2936 0.1194 -179.7599 -0.4563 179.4843 179.8567 -0.2027 -0.3894 179.8865 179.49 -0.2341 0.1773 -179.9707 -179.7633 0.0887 0.2359 -179.6161 179.9595 0.1075 -179.5848 0.6457 -0.0297 -179.7991 -179.9826 0.0582 0.471 -179.4881 -0.3322 179.8025 179.4371 -0.4283 -0.5501 179.6734 179.4092 -0.3672 0.2586 -179.7694 -179.876 0.096 0.172 -179.8 179.9483 -0.0237</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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">saddle point</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 18 out of a maximum of 210</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="99">-0.05418 0.00016 0.00033 0.00388 0.00470 0.00562 0.01002 0.01245 0.01362 0.01610 0.01721 0.01738 0.01777 0.01788 0.02130 0.02196 0.02452 0.02476 0.02507 0.02537 0.02609 0.02650 0.02815 0.02831 0.02922 0.02945 0.03017 0.03255 0.04885 0.05075 0.05563 0.05978 0.06009 0.06040 0.07751 0.10216 0.10899 0.10914 0.11441 0.11545 0.11710 0.12124 0.12137 0.12277 0.12330 0.12868 0.12888 0.13416 0.13473 0.15088 0.15662 0.16862 0.18014 0.18450 0.18818 0.19062 0.19249 0.19332 0.19415 0.19456 0.19531 0.19859 0.21197 0.24363 0.26319 0.27129 0.27432 0.27573 0.30636 0.34452 0.34683 0.35005 0.35250 0.35503 0.35531 0.35551 0.35614 0.35618 0.35650 0.35665 0.35852 0.35865 0.37445 0.37707 0.40206 0.41153 0.41245 0.41470 0.41538 0.45485 0.46877 0.47015 0.47296 0.47338 0.48158 0.50846 0.50872 0.55854 0.58666</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda0">5.579564588e-12</scalar>
                        <scalar dataType="xsd:double" dictRef="g:lambda">-7.59192469e-08</scalar>
                     </list>
                     <list cmlx:templateRef="nolinear">
                        <scalar dataType="xsd:string" dictRef="g:linear">Linear search</scalar>
                     </list>
                     <list cmlx:templateRef="iteration">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00355592 0.00000688 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000409 0.00000001 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="186">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="186">2.03477 2.59455 2.56931 2.56541 3.03933 2.49602 2.74826 2.45910 2.51002 3.03180 3.02107 2.68626 2.05461 2.05924 2.05880 2.64663 2.64494 2.62671 2.05453 2.63113 2.05217 2.63007 2.05060 2.62653 2.05068 2.04983 2.65018 2.64379 2.62515 2.05287 2.63187 2.05288 2.63121 2.05043 2.62548 2.05065 2.04986 1.86419 2.31765 2.12338 1.84213 1.82253 2.55791 1.90199 1.95355 2.23175 2.09788 1.82662 1.97994 1.99627 2.04421 1.66332 2.05922 1.80412 1.81272 1.87932 1.91468 1.91241 1.91768 1.91769 1.92159 2.12472 2.11262 2.04435 2.12544 2.08264 2.07509 2.12228 2.08297 2.07793 2.09403 2.09445 2.09470 2.09640 2.09230 2.09446 2.08383 2.09924 2.10010 2.10359 2.13657 2.04298 2.12455 2.07981 2.07881 2.12490 2.08511 2.07318 2.09491 2.09422 2.09405 2.09434 2.09412 2.09471 2.08463 2.09893 2.09962 1.81029 -3.13437 -0.04419 0.00022 3.09041 3.13413 -0.00869 -0.00143 3.13894 0.00107 -3.11057 -1.22284 1.29374 -3.09517 1.86610 -1.90050 -0.00622 0.00204 -3.13844 3.10132 -1.09538 1.01611 -0.04159 2.04490 -2.12680 -0.00191 -1.13898 1.94233 2.63331 -0.56857 0.64539 -2.55648 3.04128 -0.08949 -0.74820 2.40421 1.23498 -1.89579 0.00661 -2.02886 2.09468 3.08736 -0.06199 0.00380 3.13764 -3.07884 0.06808 0.00515 -3.13112 -0.00885 3.13085 3.14046 -0.00302 -0.00905 3.14010 3.12723 -0.00681 0.00487 3.14137 -3.13483 0.00167 0.00388 -3.13262 3.13791 0.00141 -3.12902 0.01599 0.00232 -3.13586 3.13799 -0.00415 0.00687 -3.13528 -0.00851 3.13706 3.12967 -0.00794 -0.00986 3.13544 3.13229 -0.00561 0.00550 -3.13619 -3.14007 0.00143 0.00347 -3.13803 3.14136 -0.00014</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">0.000004 0.000001 0.017939 0.003556</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.795683e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed on the basis of negligible forces.</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="38">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 1 1 3 3 4 4 5 6 7 7 7 8 8 8 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">2 3 4 6 7 5 8 6 24 12 18 25 9 10 11 13 14 15 31 16 35 17 32 17 34 33 19 20 21 29 22 26 23 30 23 27 28 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.0768 1.373 1.3596 1.3576 1.6084 1.3208 1.4543 1.3013 1.3282 1.6044 1.5987 1.4215 1.0873 1.0897 1.0895 1.4006 1.3996 1.39 1.0872 1.3924 1.086 1.3918 1.0851 1.3899 1.0852 1.0847 1.4024 1.399 1.3892 1.0863 1.3927 1.0863 1.3924 1.085 1.3893 1.0852 1.0847 0.9865</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="60">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">2 2 3 1 1 6 1 1 5 4 3 3 3 3 12 12 18 4 4 4 9 9 10 7 7 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 7 7 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">1 1 1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">3 4 4 6 7 7 5 8 8 6 5 12 18 25 18 25 25 9 10 11 10 11 11 13 14 14 15 31 31 16 35 35 17 32 32 17 34 34 16 33 33 19 20 20 21 29 29 22 26 26 23 30 30 23 27 27 22 28 28 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">132.7916 121.6603 105.547 104.4224 146.5591 108.9764 111.9301 127.8706 120.1993 104.6571 113.4433 114.3807 117.119 95.2977 117.9959 103.3659 103.8527 107.6766 109.7016 109.574 109.875 109.876 110.0995 121.7138 121.0698 117.1318 121.7803 119.3259 118.8924 121.5969 119.3466 119.0558 119.9776 120.0048 120.0175 120.1154 119.8793 120.004 119.3952 120.2774 120.3268 120.5286 122.4156 117.053 121.7288 119.1649 119.1061 121.7481 119.4686 118.7833 120.0295 119.9896 119.9804 119.9976 119.9838 120.0183 119.4397 120.2604 120.2999 103.7272</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="87">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">2 2 4 4 2 2 3 3 1 7 1 1 1 6 6 6 1 8 1 1 1 5 5 5 4 3 3 18 18 25 25 3 3 12 12 25 25 3 12 18 7 7 14 14 7 7 13 13 12 12 31 31 12 12 35 35 13 13 32 32 14 14 34 34 7 7 20 20 7 7 19 19 18 18 29 29 18 18 26 26 19 19 30 30 20 20 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">3 3 3 3 4 4 4 4 6 6 7 7 7 7 7 7 5 5 8 8 8 8 8 8 6 12 12 12 12 12 12 18 18 18 18 18 18 25 25 25 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="87">6 7 6 7 5 8 5 8 5 5 12 18 25 12 18 25 6 6 9 10 11 9 10 11 3 13 14 13 14 13 14 19 20 19 20 19 20 24 24 24 15 31 15 31 16 35 16 35 17 32 17 32 17 34 17 34 16 33 16 33 15 33 15 33 21 29 21 29 22 26 22 26 23 30 23 30 23 27 23 27 22 28 22 28 21 28 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="87">-179.5851 -2.511 0.0145 177.0886 179.5717 -0.4923 -0.0831 179.8529 0.0597 -178.2358 -70.0755 74.1316 -177.348 106.9279 -108.865 -0.3446 0.1169 -179.8246 177.7428 -62.7113 58.2682 -2.3259 117.22 -121.8005 -0.1086 -64.9814 111.5774 151.1435 -32.2977 37.251 -146.1901 174.0948 -5.288 -43.0117 137.6055 70.613 -108.7698 0.3612 -116.2634 119.9898 176.9064 -3.5344 0.2182 179.7774 -176.4184 3.878 0.2925 -179.4111 -0.5052 179.3876 179.9337 -0.1735 -0.5166 179.912 179.1879 -0.3836 0.2766 179.9888 -179.6161 0.0961 0.2228 -179.4892 179.7937 0.0817 -179.2869 0.9053 0.1281 -179.6797 179.8006 -0.2302 0.3976 -179.6332 -0.4841 179.7408 179.3239 -0.4513 -0.5671 179.6474 179.4635 -0.322 0.3139 -179.6919 -179.9109 0.0832 0.1996 -179.7946 179.985</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
               </module>
            </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">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">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">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">5</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">6</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">7</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">8</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">9</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">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">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">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">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">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">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">19</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">20</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">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">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">23</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">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">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">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 cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">32</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">33</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">34</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">35</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">35</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                              <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                              <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 1.078006 0.000000 1.375133 2.250931 0.000000 1.361454 2.134641 2.179103 0.000000 2.227493 3.237348 2.229409 1.324577 0.000000 2.160057 3.227870 1.359546 2.077049 1.303832 0.000000 2.859892 3.452016 1.610506 3.787608 3.630838 2.423975 0.000000 2.530855 2.831946 3.604911 1.453869 2.406389 3.464546 5.214275 0.000000 3.365096 3.845634 4.202513 2.062834 2.446784 3.708175 5.790650 1.088218 0.000000 2.866985 2.926501 4.032982 2.091532 3.111242 4.058118 5.601830 1.090797 1.783805 0.000000 2.858667 2.908309 4.030073 2.091040 3.117509 4.061654 5.587259 1.090715 1.783870 1.786547 0.000000 3.701496 4.092198 2.703253 4.682416 4.612257 3.498140 1.605009 6.028297 6.642092 6.552802 6.140465 0.000000 4.159684 4.656647 3.259796 4.860156 4.639629 3.673285 2.621934 6.121812 6.600600 6.839847 6.113237 1.403267 0.000000 4.587992 4.694320 3.792414 5.744377 5.863959 4.786579 2.627346 7.016218 7.746068 7.434420 7.038517 1.401066 2.392108 0.000000 5.290490 5.630761 4.556992 6.001748 5.871020 5.007002 3.915379 7.146813 7.641838 7.902240 6.970141 2.442109 1.390943 2.775877 0.000000 5.632552 5.658005 4.953227 6.739330 6.884015 5.877361 3.920165 7.927313 8.653220 8.421786 7.794299 2.440573 2.771743 1.394482 2.405585 0.000000 5.938539 6.076267 5.271469 6.856114 6.892201 5.973749 4.430846 7.990815 8.611860 8.637766 7.768686 2.826856 2.411036 2.413824 1.394283 1.391420 0.000000 3.759776 4.147596 2.736609 4.759348 4.685993 3.548344 1.598492 6.115877 6.739243 6.253016 6.609600 2.752030 4.016386 3.156162 5.177398 4.541377 5.394953 0.000000 5.127579 5.494153 4.026544 6.113789 5.923635 4.705444 2.609964 7.495799 8.083689 7.654022 7.975000 3.248184 4.482488 3.310349 5.460304 4.546577 5.490966 1.404408 0.000000 3.723270 3.940863 3.098373 4.687734 4.821684 3.939514 2.630228 5.873081 6.548496 5.765666 6.459900 3.927248 5.184281 4.244027 6.364860 5.622704 6.552835 1.400912 2.392018 0.000000 6.152180 6.418924 5.173643 7.141364 7.004093 5.852970 3.905304 8.458553 9.063832 8.474578 8.996620 4.590851 5.856446 4.448575 6.776375 5.602195 6.671382 2.442410 1.391164 2.773909 0.000000 5.036516 5.144163 4.487896 5.962103 6.099901 5.258270 3.921152 7.054829 7.721594 6.809319 7.679471 5.097039 6.413756 5.182862 7.528630 6.508205 7.572842 2.441993 2.773747 1.394073 2.405826 0.000000 6.118075 6.274804 5.365106 7.080738 7.084145 6.089274 4.425889 8.269726 8.907949 8.108117 8.870167 5.372076 6.701550 5.272578 7.710674 6.503617 7.628752 2.827535 2.411965 2.412269 1.394118 1.391550 0.000000 3.170674 4.149489 1.918849 3.382401 2.569927 1.327467 1.922935 4.789450 5.010587 5.349764 5.345805 2.967952 3.194207 4.286671 4.565855 5.393257 5.511511 2.999721 3.865935 3.763594 5.074992 5.002368 5.555982 0.000000 3.611094 4.455281 2.240798 4.111957 3.474694 2.179375 1.429406 5.557119 5.884497 6.060655 6.050660 2.379453 2.840886 3.596754 4.183853 4.735612 4.975743 2.386969 3.027829 3.435419 4.302449 4.604698 4.959875 0.982820 0.000000 2.957951 3.123574 2.676369 3.857875 4.173493 3.530575 2.819582 4.924396 5.636397 4.729226 5.538803 4.191226 5.326697 4.656398 6.546021 6.010411 6.840401 2.153962 3.383953 1.087665 3.861433 2.142467 3.390006 3.730363 3.670207 0.000000 5.395903 5.395591 5.080177 6.239200 6.491874 5.824972 4.783301 7.164902 7.839221 6.757539 7.824830 6.014010 7.314963 6.102949 8.445568 7.416193 8.493231 3.420483 3.860166 2.153448 3.392768 1.086442 2.151787 5.754305 5.483669 2.461933 0.000000 7.115391 7.220615 6.419901 8.058951 8.079717 7.123150 5.511923 9.194694 9.830602 8.956972 9.816912 6.425164 7.759709 6.236740 8.731603 7.407046 8.579941 3.913584 3.397722 3.398677 2.156111 2.154150 1.086049 6.597242 6.009487 4.286628 2.483093 0.000000 5.565803 5.996401 4.356571 6.516014 6.215222 4.931408 2.778884 7.943243 8.485848 8.231481 8.355337 2.959507 4.015893 2.990611 4.853765 4.047412 4.871148 2.153938 1.087628 3.381450 2.143050 3.861301 3.392202 3.912553 2.955602 4.289157 4.947732 4.288890 0.000000 7.169455 7.444974 6.135063 8.155465 7.955826 6.762271 4.760822 9.497712 10.083045 9.544193 10.021904 5.237230 6.428047 4.963690 7.220985 5.952878 7.017142 3.421433 2.150914 3.860187 1.086304 3.392111 2.153798 5.867100 5.027040 4.947722 4.293096 2.484762 2.464188 0.000000 3.991102 4.682046 3.074285 4.398673 3.956276 3.083669 2.797187 5.639506 5.963010 6.451470 5.696776 2.155236 1.088766 3.383320 2.141593 3.860426 3.391233 4.323813 4.918995 5.420436 6.309553 6.712640 7.095180 2.658351 2.590987 5.449221 7.573207 8.169892 4.508965 6.928175 0.000000 5.905086 6.298648 5.236056 6.430646 6.215189 5.481254 4.772907 7.480279 7.868106 8.331093 7.237497 3.421222 2.151313 3.862252 1.086410 3.392184 2.154294 6.127268 6.429350 7.311670 7.764107 8.513980 8.716472 5.092729 4.839407 7.435130 9.423493 9.746048 5.781217 8.187787 2.461986 0.000000 6.915074 6.995989 6.317845 7.804542 7.863919 6.996427 5.516839 8.871305 9.485966 9.542462 8.563543 3.912923 3.396989 3.400105 2.156198 2.154363 1.086070 6.451746 6.474595 7.600200 7.599090 8.581863 8.585510 6.550616 6.028167 7.891561 9.497679 9.501400 5.806457 7.864533 4.287635 2.485270 0.000000 6.443101 6.339753 5.841740 7.622172 7.852863 6.851086 4.779246 8.770147 9.554240 9.192510 8.605740 3.418862 3.858135 2.152658 3.392599 1.086419 2.151640 5.148460 5.002148 6.129510 5.860566 6.849394 6.734529 6.374723 5.674703 6.577239 7.723099 7.538815 4.541116 6.102159 4.946838 4.293354 2.483427 0.000000 4.761998 4.752674 4.025490 6.016284 6.223927 5.139438 2.807365 7.274601 8.066633 7.542716 7.370204 2.152133 3.382179 1.086905 3.862694 2.145289 3.392405 2.763870 2.795421 3.674702 3.713898 4.413987 4.434939 4.661211 3.929178 4.209714 5.312291 5.341716 2.727188 4.251674 4.288942 4.949077 4.289553 2.464919 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3744472 0.3260307 0.1921695</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="3.158612"
                                 y3="1.592057"
                                 z3="0.80729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a2"
                                 x3="3.87827"
                                 y3="2.303026"
                                 z3="1.176094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="3.071257"
                                 y3="0.224427"
                                 z3="0.891097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.070725"
                                 y3="1.983547"
                                 z3="0.091878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.323286"
                                 y3="0.956748"
                                 z3="-0.270924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.934687"
                                 y3="-0.083812"
                                 z3="0.215694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a7"
                                 x3="3.760374"
                                 y3="-1.135544"
                                 z3="1.403347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.686205"
                                 y3="3.335891"
                                 z3="-0.28007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.784031"
                                 y3="3.268539"
                                 z3="-0.883121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="1.489056"
                                 y3="3.921726"
                                 z3="0.617359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="2.485626"
                                 y3="3.796315"
                                 z3="-0.859626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.086957"
                                 y3="-1.54874"
                                 z3="0.60117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.049146"
                                 y3="-1.895486"
                                 z3="-0.755268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="6.344252"
                                 y3="-1.508067"
                                 z3="1.214774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="6.205283"
                                 y3="-2.192378"
                                 z3="-1.467463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="7.510052"
                                 y3="-1.79328"
                                 z3="0.508926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="7.444251"
                                 y3="-2.139101"
                                 z3="-0.83564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.710192"
                                 y3="-1.431348"
                                 z3="2.973623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.177832"
                                 y3="-2.650982"
                                 z3="3.484086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.195996"
                                 y3="-0.511646"
                                 z3="3.893968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.132626"
                                 y3="-2.939979"
                                 z3="4.842108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.155274"
                                 y3="-0.785523"
                                 z3="5.258894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.622385"
                                 y3="-2.00342"
                                 z3="5.737222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.132779"
                                 y3="-1.379815"
                                 z3="0.428233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.767586"
                                 y3="-1.997448"
                                 z3="0.862748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.817464"
                                 y3="0.443315"
                                 z3="3.540568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.755447"
                                 y3="-0.048874"
                                 z3="5.948136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.589921"
                                 y3="-2.223191"
                                 z3="6.79897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.58913"
                                 y3="-3.388181"
                                 z3="2.800355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.498445"
                                 y3="-3.894505"
                                 z3="5.205945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.090779"
                                 y3="-1.941569"
                                 z3="-1.266591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.141628"
                                 y3="-2.467283"
                                 z3="-2.51526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="8.349572"
                                 y3="-2.370016"
                                 z3="-1.386725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="8.47056"
                                 y3="-1.751959"
                                 z3="1.012235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.414472"
                                 y3="-1.25276"
                                 z3="2.267952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a21 a30" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a28" order="S"/>
                        </bondArray>
                        <formula concise="C15H16BN3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">232.9915999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C15H16BN3/c1-19-12-15(17-18-19)16(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-12,16-17H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,17,23,15,16,21,22,13,14,19,20,1,12,18,3,7,6,5,4/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,18.2/rA:35nC3HC3NN2NB4CHHHC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s12;s12;s13;s14;s15s16;s7;s18;s18;s19;s20;s21s22;s6;s7;s20;s22;s23;s19;s21;s13;s15;s17;s16;s14;/rC:3.1586,1.5921,.8073;3.8783,2.303,1.1761;3.0713,.2244,.8911;2.0707,1.9835,.0919;1.3233,.9567,-.2709;1.9347,-.0838,.2157;3.7604,-1.1355,1.4033;1.6862,3.3359,-.2801;.784,3.2685,-.8831;1.4891,3.9217,.6174;2.4856,3.7963,-.8596;5.087,-1.5487,.6012;5.0491,-1.8955,-.7553;6.3443,-1.5081,1.2148;6.2053,-2.1924,-1.4675;7.5101,-1.7933,.5089;7.4443,-2.1391,-.8356;3.7102,-1.4313,2.9736;4.1778,-2.651,3.4841;3.196,-.5116,3.894;4.1326,-2.94,4.8421;3.1553,-.7855,5.2589;3.6224,-2.0034,5.7372;2.1328,-1.3798,.4282;2.7676,-1.9974,.8627;2.8175,.4433,3.5406;2.7554,-.0489,5.9481;3.5899,-2.2232,6.799;4.5891,-3.3882,2.8004;4.4984,-3.8945,5.2059;4.0908,-1.9416,-1.2666;6.1416,-2.4673,-2.5153;8.3496,-2.37,-1.3867;8.4706,-1.752,1.0122;6.4145,-1.2528,2.268;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                            delimiter="|"
                            dictRef="x:label"
                            size="530">1   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2   H  1S|2S|3S|4S|5PX|5PY|5PZ|3   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4   N  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5   N  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6   N  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7   B  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|9   H  1S|2S|3S|4S|5PX|5PY|5PZ|10  H  1S|2S|3S|4S|5PX|5PY|5PZ|11  H  1S|2S|3S|4S|5PX|5PY|5PZ|12  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|19  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|20  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|21  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|22  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|23  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24  H  1S|2S|3S|4S|5PX|5PY|5PZ|25  H  1S|2S|3S|4S|5PX|5PY|5PZ|26  H  1S|2S|3S|4S|5PX|5PY|5PZ|27  H  1S|2S|3S|4S|5PX|5PY|5PZ|28  H  1S|2S|3S|4S|5PX|5PY|5PZ|29  H  1S|2S|3S|4S|5PX|5PY|5PZ|30  H  1S|2S|3S|4S|5PX|5PY|5PZ|31  H  1S|2S|3S|4S|5PX|5PY|5PZ|32  H  1S|2S|3S|4S|5PX|5PY|5PZ|33  H  1S|2S|3S|4S|5PX|5PY|5PZ|34  H  1S|2S|3S|4S|5PX|5PY|5PZ|35  H  1S|2S|3S|4S|5PX|5PY|5PZ</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="530">1.10438 0.88462 0.20383 0.24217 0.19465 0.75241 0.47660 0.53346 0.47660 0.49191 0.19178 0.20179 0.28946 0.07861 0.04999 -0.03448 0.03997 0.01018 0.01209 0.01277 0.01709 0.02111 0.26804 0.48063 0.00955 -0.06700 0.00984 0.00888 0.00724 1.10457 0.88442 0.20191 0.24328 0.18183 0.76757 0.47918 0.54061 0.44871 0.52996 0.21026 0.18766 0.29843 0.18472 0.17889 0.12495 0.11293 0.01097 0.01269 0.01381 0.02346 0.01579 1.09541 0.89596 0.26092 0.25062 0.27477 0.87182 0.60042 0.58368 0.62573 0.60995 0.34952 0.28908 0.45679 -0.36135 -0.07477 -0.06461 -0.08350 0.00836 0.00656 0.01022 0.01409 0.01434 1.09593 0.89538 0.27775 0.20505 0.25084 0.93144 0.62355 0.49919 0.57252 0.82678 0.32753 0.10760 0.37567 -0.11588 0.07285 0.13496 0.06356 0.00759 0.00767 0.01464 0.00889 0.02056 1.09563 0.89567 0.24852 0.27464 0.24394 0.89745 0.57108 0.62587 0.56492 0.72423 0.31618 0.34361 0.41147 -0.38657 -0.02129 0.11162 -0.06034 0.00765 0.00615 0.00875 0.01245 0.01214 1.13237 0.85443 0.14949 0.13325 0.18408 0.63348 0.36188 0.32682 0.41173 0.11287 0.12664 0.05533 0.15797 0.26274 -0.07528 0.07878 0.06912 0.02830 0.03090 0.02234 0.01652 0.02762 1.10433 0.88493 0.22928 0.18185 0.22830 0.74028 0.54431 0.45708 0.54283 0.49274 0.33237 0.14648 0.33099 0.08420 0.01014 -0.01186 0.00744 0.00699 0.00964 0.01593 0.01405 0.01082 0.26920 0.46846 0.01851 0.00438 0.01142 0.00312 0.00752 0.27036 0.47432 0.03027 -0.00518 0.00531 0.00632 0.01030 0.27024 0.47510 0.02687 -0.00649 0.00889 0.00517 0.00789 1.10450 0.88471 0.23547 0.16115 0.23133 0.75460 0.53919 0.41285 0.52745 0.45951 0.22972 0.37096 0.20164 -0.33963 -0.28239 -0.05291 -0.04530 0.01669 0.01782 0.00885 0.00677 0.00767 1.10444 0.88469 0.22911 0.17065 0.23545 0.75518 0.51901 0.43206 0.52719 0.46630 0.23639 0.36854 0.18881 -0.29155 0.32142 0.03250 0.13057 0.01437 0.02292 0.00904 0.00750 0.00540 1.10444 0.88468 0.23641 0.16817 0.23042 0.75604 0.52762 0.42732 0.52147 0.46575 0.16505 0.36606 0.26971 -0.10755 -0.09641 0.03750 0.09387 0.01831 0.01654 0.00397 0.00965 0.01076 1.10442 0.88471 0.23733 0.17070 0.22931 0.75450 0.53169 0.43419 0.51808 0.45589 0.15779 0.36666 0.25726 0.04178 0.08945 0.02207 0.09463 0.01743 0.01617 0.00421 0.00945 0.01117 1.10442 0.88472 0.23110 0.17035 0.23574 0.75504 0.52128 0.43369 0.52882 0.45323 0.24014 0.36405 0.17877 -0.07897 0.06524 0.03402 -0.08649 0.01510 0.02069 0.00963 0.00759 0.00537 1.10441 0.88473 0.23106 0.17083 0.23560 0.75461 0.52196 0.43491 0.52918 0.45586 0.22611 0.36792 0.18337 0.37881 0.03826 0.02213 -0.04768 0.01450 0.02118 0.00935 0.00683 0.00644 1.10449 0.88470 0.16742 0.22139 0.23992 0.75375 0.42170 0.50871 0.55199 0.47663 0.34473 0.21425 0.26918 -0.08002 0.12588 -0.32642 -0.12762 0.01300 0.00843 0.01756 0.00930 0.00926 1.10444 0.88469 0.17476 0.22591 0.23437 0.75587 0.43722 0.51337 0.52539 0.46677 0.35323 0.24751 0.19536 -0.15840 0.01211 -0.12339 0.26922 0.01407 0.01002 0.02192 0.00626 0.00704 1.10444 0.88469 0.17511 0.22272 0.23700 0.75579 0.43811 0.50923 0.52865 0.46062 0.35273 0.26470 0.16355 0.05290 0.08123 0.00216 -0.20839 0.01843 0.01137 0.01732 0.00676 0.00551 1.10442 0.88471 0.17589 0.22327 0.23814 0.75480 0.44195 0.50982 0.53202 0.45553 0.35216 0.26092 0.16984 0.02237 0.02428 0.10392 0.02732 0.01633 0.01142 0.01829 0.00674 0.00559 1.10442 0.88472 0.17629 0.22581 0.23534 0.75477 0.44255 0.51396 0.52760 0.45266 0.35568 0.23256 0.19764 -0.01883 0.01835 0.05291 0.02992 0.01348 0.00997 0.02097 0.00658 0.00732 1.10441 0.88473 0.17707 0.22979 0.23050 0.75491 0.44392 0.52124 0.52022 0.45036 0.34252 0.18394 0.25062 0.27423 -0.01442 -0.02650 0.07584 0.01716 0.00545 0.01590 0.00978 0.01003 0.18869 0.42664 0.03942 -0.01281 0.01624 0.03034 0.00968 0.25671 0.57382 0.24087 -0.02556 0.00488 0.00690 0.00307 0.27343 0.49283 0.06001 -0.03363 0.00662 0.01253 0.00567 0.27237 0.49584 0.03411 -0.05107 0.00678 0.00932 0.00825 0.27226 0.49520 0.03185 -0.03110 0.00565 0.00476 0.01397 0.27299 0.48575 0.03602 -0.05558 0.00670 0.00901 0.00848 0.27229 0.49487 0.03176 -0.04769 0.00651 0.01243 0.00538 0.27323 0.49296 0.05013 -0.07084 0.01193 0.00573 0.00655 0.27234 0.49489 0.03255 -0.05087 0.00427 0.00595 0.01408 0.27229 0.49528 0.03392 -0.02501 0.01126 0.00627 0.00686 0.27234 0.49498 0.03136 -0.05651 0.01191 0.00580 0.00658 0.27293 0.48317 0.04354 -0.01105 0.00418 0.00571 0.01478</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="35">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35</array>
                           <array dataType="xsd:string" dictRef="cc:elementType" size="35">C H C N N N B C H H H C C C C C C C C C C C C H H H H H H H H H H H H</array>
                           <array dataType="xsd:double" dictRef="x:charge" size="35">-0.251002 0.282819 -0.756582 0.365979 -0.204047 0.096231 -0.101387 -0.363131 0.217403 0.208309 0.212324 0.549344 -0.369992 -0.109794 -0.408897 -0.093525 -0.550384 0.191760 -0.177739 -0.084635 -0.339734 -0.244671 -0.461714 0.301796 -0.060678 0.182538 0.224401 0.207417 0.236619 0.224443 0.230318 0.226795 0.199141 0.233541 0.186734</array>
                        </list>
                        <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                     </module>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.3103 6.1985 -1.2952</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.4665</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-124.7107 -97.2549 -112.2971</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">14.4323 -5.1835 3.5152</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-13.2899 14.1660 -0.8762 14.4323 -5.1835 3.5152</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-1415.1731 326.4565 -485.5256 -426.9325 117.8589 -198.2999 -448.7830 82.8250 -160.7859 7.2478</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-13344.9433 -2343.5061 -4564.0286 1739.0970 -1996.7699 1934.8245 724.6866 -1788.2909 733.0913 -2604.8259 -3052.0583 -1149.1075 297.7521 -539.7167 507.0542</array>
                  </list>
               </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=11111111111111111111111111111111111</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 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   108 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     0.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">102 vectors produced by pass  0 Test12= 3.04D-14 1.00D-09 XBig12= 1.37D-01 7.55D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form   102 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">102 vectors produced by pass  1 Test12= 3.04D-14 1.00D-09 XBig12= 1.46D-02 3.04D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">102 vectors produced by pass  2 Test12= 3.04D-14 1.00D-09 XBig12= 4.42D-04 4.09D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">102 vectors produced by pass  3 Test12= 3.04D-14 1.00D-09 XBig12= 5.05D-06 2.20D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">102 vectors produced by pass  4 Test12= 3.04D-14 1.00D-09 XBig12= 5.36D-08 2.01D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">102 vectors produced by pass  5 Test12= 3.04D-14 1.00D-09 XBig12= 4.11D-10 1.58D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">102 vectors produced by pass  6 Test12= 3.04D-14 1.00D-09 XBig12= 3.02D-12 1.63D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">59 vectors produced by pass  7 Test12= 3.04D-14 1.00D-09 XBig12= 1.94D-14 1.22D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 5.00D-16</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension   773 with   108 vectors.</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.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">0.000 0.000 0.000 0.000 0.000 0.000</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">227.318 -24.818 222.313 13.266 -1.014 249.393</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="35">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="35">6 1 6 7 7 7 5 6 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001498298 -0.001074697 -0.000870676</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000611508 -0.000519406 -0.000375743</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001602330 0.001415053 -0.001075196</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000682003 -0.001964059 -0.000262232</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004923156 0.000171695 0.003087773</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000533930 0.001832619 -0.000302526</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001014892 0.000459354 -0.000915192</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000157638 0.001093306 -0.000018422</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000564210 0.000162463 0.000344168</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000009672 -0.000509046 -0.000526021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000524660 -0.000445993 0.000292112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001819758 -0.000172406 -0.000653202</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000325396 -0.000036178 0.000490242</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000394583 -0.000028224 -0.000703065</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000138976 0.000091240 0.001042435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000781021 0.000085866 -0.000673226</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000665731 0.000198149 0.000458662</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000135558 -0.000623548 0.001620313</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000230541 0.000624536 0.000495475</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000217925 -0.000577808 -0.000362952</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000411664 0.000910610 -0.000607873</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000465453 -0.000978196 -0.000247864</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000042126 0.000436755 -0.000806751</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000109131 -0.000162946 0.000110536</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000726661 -0.000470932 0.000678874</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000262939 -0.000786551 0.000536194</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000304839 -0.000674949 -0.000551315</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000031970 0.000182562 -0.000903337</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000368082 0.000434654 0.000713179</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000288653 0.000809712 -0.000291510</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000947595 -0.000155262 0.000273819</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000070496 0.000111526 0.000908545</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000770770 0.000188808 0.000479918</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000773242 0.000057010 -0.000475805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000253776 -0.000085719 -0.000909335</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.004923156</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.000888024</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l50X">
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                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-770.189007436</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT652704.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Mar  9 23:59:14 2021</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">C C N N N B C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">0.031816 -0.756582 0.365979 -0.204047 0.398026 -0.162065 0.274905 0.549344 -0.139674 0.076940 -0.182101 0.140016 -0.351242 0.191760 0.058880 0.097903 -0.115291 -0.020270 -0.254298</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">13  C  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  C  1S</scalar>
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                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="35">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">C H C N N N B C H H H C C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">-0.245899 0.281103 -0.848041 0.384988 -0.215263 0.111595 -0.107789 -0.359095 0.217175 0.209265 0.210852 0.672881 -0.302771 -0.238422 -0.431467 -0.047566 -0.573562 0.113990 -0.189068 -0.094441 -0.259897 -0.199241 -0.462651 0.281618 -0.066103 0.193132 0.222286 0.207053 0.236041 0.222664 0.227456 0.227540 0.198423 0.234057 0.189156</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
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               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.kinetic">
                     <module>
                        <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                        <array dataType="xsd:integer" dictRef="x:serial" size="10">62 63 64 65 66 67 68 69 70 71</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">-0.349987 -0.326423 -0.321608 -0.318555 -0.310142 0.030165 0.034546 0.038155 0.046305 0.048885</array>
                        <array dataType="xsd:double" dictRef="g:kineticener" size="10">1.472056 1.089630 1.114395 1.156983 1.198799 1.655484 0.193078 1.006553 0.156213 0.200214</array>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.669638407614D+02</scalar>
                  </module>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.2427 6.2283 -1.2766</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.4781</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">15.2448 -5.1218 4.3726</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-12.8440 14.2770 -1.4330 15.2448 -5.1218 4.3726</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-1408.4802 328.3341 -485.7086 -425.7229 124.7470 -196.5315 -451.2163 82.6829 -164.4028 11.2300</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-13254.5711 -2377.3505 -4534.5949 1790.3779 -1969.5968 1927.4776 730.9691 -1781.6597 727.5922 -2611.6398 -3049.7904 -1150.7944 319.7669 -554.3123 501.7732</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-770.1890074</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.045E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.529E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-9.5491701,10.614571,-1.0654009,11.3341037,-3.8078974,3.2508945</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H16B1N3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.4889031 2.4503847 -0.5022594</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.106" size="3">-0.000001864 -0.000000217 0.000000224</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.107" size="3">-0.000002419 -0.000001227 0.000002802</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.108" size="3">-0.000001969 -0.000001504 0.000000537</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.109" size="3">-0.000000716 -0.000000823 0.000000975</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.110" size="3">-0.000000906 -0.000001446 0.000001172</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.111" size="3">-0.000002533 0.000001768 -0.000003357</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.112" size="3">-0.000002343 -0.000001241 0.000000084</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.113" size="3">-0.000002098 -0.000001466 0.000000516</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.114" size="3">-0.000002805 -0.000001294 0.000000300</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.115" size="3">-0.000002479 -0.000000371 0.000000279</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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                        x3="3.87826975"
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                        x3="1.68620536"
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                        z3="-0.28007014"/>
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                        x3="2.48562635"
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                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">232.9915999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C15H16BN3/c1-19-12-15(17-18-19)16(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-12,16-17H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,17,23,15,16,21,22,13,14,19,20,1,12,18,3,7,6,5,4/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,18.2/rA:35nC3HC3NN2NB4CHHHC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s12;s12;s13;s14;s15s16;s7;s18;s18;s19;s20;s21s22;s6;s7;s20;s22;s23;s19;s21;s13;s15;s17;s16;s14;/rC:3.1586,1.5921,.8073;3.8783,2.303,1.1761;3.0713,.2244,.8911;2.0707,1.9835,.0919;1.3233,.9567,-.2709;1.9347,-.0838,.2157;3.7604,-1.1355,1.4033;1.6862,3.3359,-.2801;.784,3.2685,-.8831;1.4891,3.9217,.6174;2.4856,3.7963,-.8596;5.087,-1.5487,.6012;5.0491,-1.8955,-.7553;6.3443,-1.5081,1.2148;6.2053,-2.1924,-1.4675;7.5101,-1.7933,.5089;7.4443,-2.1391,-.8356;3.7102,-1.4313,2.9736;4.1778,-2.651,3.4841;3.196,-.5116,3.894;4.1326,-2.94,4.8421;3.1553,-.7855,5.2589;3.6224,-2.0034,5.7372;2.1328,-1.3798,.4282;2.7676,-1.9974,.8627;2.8175,.4433,3.5406;2.7554,-.0489,5.9481;3.5899,-2.2232,6.799;4.5891,-3.3882,2.8004;4.4984,-3.8945,5.2059;4.0908,-1.9416,-1.2666;6.1416,-2.4673,-2.5153;8.3496,-2.37,-1.3867;8.4706,-1.752,1.0122;6.4145,-1.2528,2.268;</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-IRENE3734</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">ZOUBRITL</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">MeQHBPh2 TS1</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.01</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/GenECP</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="atom"
                      formalCharge="0"
                      id="mol.l202.orient"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="3.158612"
                        y3="1.592057"
                        z3="0.80729">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a2"
                        x3="3.87827"
                        y3="2.303026"
                        z3="1.176094">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a3"
                        x3="3.071257"
                        y3="0.224427"
                        z3="0.891097">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a4"
                        x3="2.070725"
                        y3="1.983547"
                        z3="0.091878">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a5"
                        x3="1.323286"
                        y3="0.956748"
                        z3="-0.270924">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a6"
                        x3="1.934687"
                        y3="-0.083812"
                        z3="0.215694">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="B"
                        id="a7"
                        x3="3.760374"
                        y3="-1.135544"
                        z3="1.403347">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a8"
                        x3="1.686205"
                        y3="3.335891"
                        z3="-0.28007">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a9"
                        x3="0.784031"
                        y3="3.268539"
                        z3="-0.883121">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a10"
                        x3="1.489056"
                        y3="3.921726"
                        z3="0.617359">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a11"
                        x3="2.485626"
                        y3="3.796315"
                        z3="-0.859626">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a12"
                        x3="5.086957"
                        y3="-1.54874"
                        z3="0.60117">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a13"
                        x3="5.049146"
                        y3="-1.895486"
                        z3="-0.755268">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a14"
                        x3="6.344252"
                        y3="-1.508067"
                        z3="1.214774">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a15"
                        x3="6.205283"
                        y3="-2.192378"
                        z3="-1.467463">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a16"
                        x3="7.510052"
                        y3="-1.79328"
                        z3="0.508926">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a17"
                        x3="7.444251"
                        y3="-2.139101"
                        z3="-0.83564">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a18"
                        x3="3.710192"
                        y3="-1.431348"
                        z3="2.973623">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a19"
                        x3="4.177832"
                        y3="-2.650982"
                        z3="3.484086">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a20"
                        x3="3.195996"
                        y3="-0.511646"
                        z3="3.893968">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a21"
                        x3="4.132626"
                        y3="-2.939979"
                        z3="4.842108">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a22"
                        x3="3.155274"
                        y3="-0.785523"
                        z3="5.258894">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a23"
                        x3="3.622385"
                        y3="-2.00342"
                        z3="5.737222">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a24"
                        x3="2.132779"
                        y3="-1.379815"
                        z3="0.428233">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a25"
                        x3="2.767586"
                        y3="-1.997448"
                        z3="0.862748">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a26"
                        x3="2.817464"
                        y3="0.443315"
                        z3="3.540568">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a27"
                        x3="2.755447"
                        y3="-0.048874"
                        z3="5.948136">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a28"
                        x3="3.589921"
                        y3="-2.223191"
                        z3="6.79897">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a29"
                        x3="4.58913"
                        y3="-3.388181"
                        z3="2.800355">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a30"
                        x3="4.498445"
                        y3="-3.894505"
                        z3="5.205945">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a31"
                        x3="4.090779"
                        y3="-1.941569"
                        z3="-1.266591">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a32"
                        x3="6.141628"
                        y3="-2.467283"
                        z3="-2.51526">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a33"
                        x3="8.349572"
                        y3="-2.370016"
                        z3="-1.386725">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a34"
                        x3="8.47056"
                        y3="-1.751959"
                        z3="1.012235">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a35"
                        x3="6.414472"
                        y3="-1.25276"
                        z3="2.267952">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
               </bondArray>
               <formula concise="C15H16BN3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">232.9915999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C15H16BN3/c1-19-12-15(17-18-19)16(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-12,16-17H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,17,23,15,16,21,22,13,14,19,20,1,12,18,3,7,6,5,4/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,18.2/rA:35nC3HC3NN2NB4CHHHC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s12;s12;s13;s14;s15s16;s7;s18;s18;s19;s20;s21s22;s6;s7;s20;s22;s23;s19;s21;s13;s15;s17;s16;s14;/rC:3.1586,1.5921,.8073;3.8783,2.303,1.1761;3.0713,.2244,.8911;2.0707,1.9835,.0919;1.3233,.9567,-.2709;1.9347,-.0838,.2157;3.7604,-1.1355,1.4033;1.6862,3.3359,-.2801;.784,3.2685,-.8831;1.4891,3.9217,.6174;2.4856,3.7963,-.8596;5.087,-1.5487,.6012;5.0491,-1.8955,-.7553;6.3443,-1.5081,1.2148;6.2053,-2.1924,-1.4675;7.5101,-1.7933,.5089;7.4443,-2.1391,-.8356;3.7102,-1.4313,2.9736;4.1778,-2.651,3.4841;3.196,-.5116,3.894;4.1326,-2.94,4.8421;3.1553,-.7855,5.2589;3.6224,-2.0034,5.7372;2.1328,-1.3798,.4282;2.7676,-1.9974,.8627;2.8175,.4433,3.5406;2.7554,-.0489,5.9481;3.5899,-2.2232,6.799;4.5891,-3.3882,2.8004;4.4984,-3.8945,5.2059;4.0908,-1.9416,-1.2666;6.1416,-2.4673,-2.5153;8.3496,-2.37,-1.3867;8.4706,-1.752,1.0122;6.4145,-1.2528,2.268;</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">MeQHBPh2 TS1</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 =  0 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="38">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 1 1 3 3 4 4 5 6 7 7 7 8 8 8 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">2 3 4 6 7 5 8 6 24 12 18 25 9 10 11 13 14 15 31 16 35 17 32 17 34 33 19 20 21 29 22 26 23 30 23 27 28 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.0768 1.373 1.3596 1.3576 1.6084 1.3208 1.4543 1.3013 1.3282 1.6044 1.5987 1.4215 1.0873 1.0897 1.0895 1.4006 1.3996 1.39 1.0872 1.3924 1.086 1.3918 1.0851 1.3899 1.0852 1.0847 1.4024 1.399 1.3892 1.0863 1.3927 1.0863 1.3924 1.085 1.3893 1.0852 1.0847 0.9865</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="60">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">2 2 3 1 1 6 1 1 5 4 3 3 3 3 12 12 18 4 4 4 9 9 10 7 7 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 7 7 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">1 1 1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">3 4 4 6 7 7 5 8 8 6 5 12 18 25 18 25 25 9 10 11 10 11 11 13 14 14 15 31 31 16 35 35 17 32 32 17 34 34 16 33 33 19 20 20 21 29 29 22 26 26 23 30 30 23 27 27 22 28 28 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">132.7916 121.6603 105.547 104.4224 146.5591 108.9764 111.9301 127.8706 120.1993 104.6571 113.4433 114.3807 117.119 95.2977 117.9959 103.3659 103.8527 107.6766 109.7016 109.574 109.875 109.876 110.0995 121.7138 121.0698 117.1318 121.7803 119.3259 118.8924 121.5969 119.3466 119.0558 119.9776 120.0048 120.0175 120.1154 119.8793 120.004 119.3952 120.2774 120.3268 120.5286 122.4156 117.053 121.7288 119.1649 119.1061 121.7481 119.4686 118.7833 120.0295 119.9896 119.9804 119.9976 119.9838 120.0183 119.4397 120.2604 120.2999 103.7272</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="88">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">2 2 4 4 2 2 3 3 1 7 1 1 1 6 6 6 1 8 1 1 1 5 5 5 4 3 3 18 18 25 25 3 3 12 12 25 25 3 12 18 7 7 14 14 7 7 13 13 12 12 31 31 12 12 35 35 13 13 32 32 14 14 34 34 7 7 20 20 7 7 19 19 18 18 29 29 18 18 26 26 19 19 30 30 20 20 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">3 3 3 3 4 4 4 4 6 6 7 7 7 7 7 7 5 5 8 8 8 8 8 8 6 12 12 12 12 12 12 18 18 18 18 18 18 25 25 25 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="88">6 7 6 7 5 8 5 8 5 5 12 18 25 12 18 25 6 6 9 10 11 9 10 11 3 13 14 13 14 13 14 19 20 19 20 19 20 24 24 24 15 31 15 31 16 35 16 35 17 32 17 32 17 34 17 34 16 33 16 33 15 33 15 33 21 29 21 29 22 26 22 26 23 30 23 30 23 27 23 27 22 28 22 28 21 28 21 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="88">-179.5851 -2.511 0.0145 177.0886 179.5717 -0.4923 -0.0831 179.8529 0.0597 -178.2358 -70.0755 74.1316 -177.348 106.9279 -108.865 -0.3446 0.1169 -179.8246 177.7428 -62.7113 58.2682 -2.3259 117.22 -121.8005 -0.1086 -64.9814 111.5774 151.1435 -32.2977 37.251 -146.1901 174.0948 -5.288 -43.0117 137.6055 70.613 -108.7698 0.3612 -116.2634 119.9898 176.9064 -3.5344 0.2182 179.7774 -176.4184 3.878 0.2925 -179.4111 -0.5052 179.3876 179.9337 -0.1735 -0.5166 179.912 179.1879 -0.3836 0.2766 179.9888 -179.6161 0.0961 0.2228 -179.4892 179.7937 0.0817 -179.2869 0.9053 0.1281 -179.6797 179.8006 -0.2302 0.3976 -179.6332 -0.4841 179.7408 179.3239 -0.4513 -0.5671 179.6474 179.4635 -0.322 0.3139 -179.6919 -179.9109 0.0832 0.1996 -179.7946 179.985 -0.0092</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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">saddle point</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="99">-0.05457 0.00008 0.00044 0.00410 0.00465 0.00562 0.01016 0.01259 0.01345 0.01617 0.01727 0.01743 0.01781 0.01792 0.02134 0.02190 0.02463 0.02481 0.02512 0.02535 0.02612 0.02654 0.02820 0.02843 0.02937 0.02957 0.03034 0.03303 0.04904 0.05122 0.05586 0.06017 0.06047 0.06223 0.07641 0.10214 0.10939 0.10955 0.11389 0.11572 0.11680 0.12133 0.12174 0.12299 0.12365 0.12875 0.12918 0.13265 0.13495 0.15045 0.15629 0.16689 0.18056 0.18323 0.18822 0.18957 0.19302 0.19409 0.19475 0.19510 0.19565 0.19918 0.21353 0.24243 0.26346 0.27484 0.27801 0.27916 0.30989 0.34698 0.34912 0.35314 0.35505 0.35723 0.35751 0.35776 0.35857 0.35869 0.35893 0.35901 0.36104 0.36114 0.37484 0.37993 0.40810 0.41536 0.41662 0.41830 0.41904 0.46092 0.47388 0.47522 0.47745 0.47810 0.48597 0.51337 0.51361 0.56211 0.59303</array>
                     <module cmlx:templateRef="negativeeigenvaluelist">
                        <scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">R9        R38       R12       A60       A5</scalar>
                        <scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">1                   -0.70439   0.59992  -0.19237   0.17043   0.12414</scalar>
                        <scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">A6        D34       A11       D35       A16</scalar>
                     </module>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 74.60 degrees.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00248030 0.00000350 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000255 0.00000001 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="186">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="186">2.03477 2.59455 2.56932 2.56542 3.03935 2.49602 2.74826 2.45909 2.50988 3.03184 3.02107 2.68631 2.05462 2.05924 2.05880 2.64669 2.64491 2.62666 2.05454 2.63117 2.05216 2.63010 2.05060 2.62650 2.05068 2.04983 2.65018 2.64378 2.62515 2.05287 2.63187 2.05288 2.63121 2.05044 2.62547 2.05065 2.04986 1.86428 2.31765 2.12337 1.84214 1.82251 2.55794 1.90200 1.95355 2.23176 2.09787 1.82661 1.97996 1.99632 2.04411 1.66326 2.05942 1.80408 1.81257 1.87931 1.91465 1.91243 1.91768 1.91770 1.92160 2.12431 2.11307 2.04433 2.12547 2.08263 2.07506 2.12227 2.08299 2.07792 2.09400 2.09448 2.09470 2.09641 2.09229 2.09446 2.08384 2.09924 2.10010 2.10362 2.13656 2.04296 2.12457 2.07982 2.07879 2.12491 2.08512 2.07316 2.09491 2.09421 2.09405 2.09435 2.09411 2.09471 2.08462 2.09894 2.09963 1.81038 -3.13435 -0.04382 0.00025 3.09078 3.13412 -0.00859 -0.00145 3.13902 0.00104 -3.11080 -1.22305 1.29384 -3.09531 1.86624 -1.90005 -0.00601 0.00204 -3.13853 3.10220 -1.09452 1.01697 -0.04059 2.04587 -2.12582 -0.00190 -1.13414 1.94739 2.63795 -0.56370 0.65015 -2.55150 3.03853 -0.09229 -0.75070 2.40167 1.23243 -1.89839 0.00630 -2.02918 2.09422 3.08760 -0.06169 0.00381 3.13771 -3.07908 0.06768 0.00510 -3.13132 -0.00882 3.13090 3.14044 -0.00303 -0.00902 3.14006 3.12742 -0.00669 0.00483 3.14140 -3.13489 0.00168 0.00389 -3.13268 3.13799 0.00143 -3.12915 0.01580 0.00224 -3.13600 3.13811 -0.00402 0.00694 -3.13519 -0.00845 3.13707 3.12979 -0.00788 -0.00990 3.13544 3.13223 -0.00562 0.00548 -3.13622 -3.14004 0.00145 0.00348 -3.13801 3.14133 -0.00016</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="186">2.03477 2.59455 2.56931 2.56541 3.03933 2.49602 2.74826 2.45910 2.50998 3.03181 3.02108 2.68627 2.05462 2.05926 2.05879 2.64665 2.64493 2.62670 2.05454 2.63115 2.05217 2.63008 2.05060 2.62652 2.05068 2.04983 2.65018 2.64379 2.62515 2.05287 2.63187 2.05288 2.63121 2.05044 2.62547 2.05065 2.04986 1.86423 2.31766 2.12337 1.84214 1.82253 2.55792 1.90200 1.95355 2.23174 2.09789 1.82661 1.97995 1.99631 2.04415 1.66330 2.05928 1.80412 1.81268 1.87934 1.91473 1.91234 1.91768 1.91769 1.92159 2.12459 2.11277 2.04434 2.12544 2.08264 2.07508 2.12228 2.08297 2.07793 2.09402 2.09446 2.09470 2.09640 2.09230 2.09446 2.08383 2.09924 2.10010 2.10361 2.13656 2.04297 2.12456 2.07982 2.07881 2.12490 2.08511 2.07317 2.09491 2.09422 2.09405 2.09435 2.09412 2.09471 2.08463 2.09893 2.09962 1.81032 -3.13434 -0.04408 0.00022 3.09048 3.13412 -0.00916 -0.00141 3.13850 0.00106 -3.11063 -1.22282 1.29385 -3.09514 1.86620 -1.90032 -0.00613 0.00201 -3.13804 3.09858 -1.09807 1.01340 -0.04482 2.04171 -2.13000 -0.00189 -1.13726 1.94414 2.63498 -0.56680 0.64710 -2.55469 3.04031 -0.09047 -0.74909 2.40331 1.23409 -1.89670 0.00650 -2.02900 2.09449 3.08745 -0.06187 0.00379 3.13766 -3.07893 0.06794 0.00514 -3.13118 -0.00883 3.13088 3.14046 -0.00302 -0.00904 3.14008 3.12729 -0.00677 0.00485 3.14138 -3.13486 0.00168 0.00389 -3.13264 3.13794 0.00141 -3.12906 0.01592 0.00229 -3.13592 3.13803 -0.00411 0.00689 -3.13525 -0.00848 3.13707 3.12972 -0.00792 -0.00987 3.13544 3.13227 -0.00561 0.00549 -3.13620 -3.14006 0.00144 0.00348 -3.13802 3.14135 -0.00015</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">0.000004 0.000001 0.011874 0.002480</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.669802e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed on the basis of negligible forces.</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="38">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 1 1 3 3 4 4 5 6 7 7 7 8 8 8 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">2 3 4 6 7 5 8 6 24 12 18 25 9 10 11 13 14 15 31 16 35 17 32 17 34 33 19 20 21 29 22 26 23 30 23 27 28 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.0768 1.373 1.3596 1.3576 1.6084 1.3208 1.4543 1.3013 1.3282 1.6044 1.5987 1.4215 1.0873 1.0897 1.0895 1.4006 1.3996 1.39 1.0872 1.3924 1.086 1.3918 1.0851 1.3899 1.0852 1.0847 1.4024 1.399 1.3892 1.0863 1.3927 1.0863 1.3924 1.085 1.3893 1.0852 1.0847 0.9865</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="60">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">2 2 3 1 1 6 1 1 5 4 3 3 3 3 12 12 18 4 4 4 9 9 10 7 7 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 7 7 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">1 1 1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">3 4 4 6 7 7 5 8 8 6 5 12 18 25 18 25 25 9 10 11 10 11 11 13 14 14 15 31 31 16 35 35 17 32 32 17 34 34 16 33 33 19 20 20 21 29 29 22 26 26 23 30 30 23 27 27 22 28 28 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">132.7916 121.6603 105.547 104.4224 146.5591 108.9764 111.9301 127.8706 120.1993 104.6571 113.4433 114.3807 117.119 95.2977 117.9959 103.3659 103.8527 107.6766 109.7016 109.574 109.875 109.876 110.0995 121.7138 121.0698 117.1318 121.7803 119.3259 118.8924 121.5969 119.3466 119.0558 119.9776 120.0048 120.0175 120.1154 119.8793 120.004 119.3952 120.2774 120.3268 120.5286 122.4156 117.053 121.7288 119.1649 119.1061 121.7481 119.4686 118.7833 120.0295 119.9896 119.9804 119.9976 119.9838 120.0183 119.4397 120.2604 120.2999 103.7272</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="87">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">2 2 4 4 2 2 3 3 1 7 1 1 1 6 6 6 1 8 1 1 1 5 5 5 4 3 3 18 18 25 25 3 3 12 12 25 25 3 12 18 7 7 14 14 7 7 13 13 12 12 31 31 12 12 35 35 13 13 32 32 14 14 34 34 7 7 20 20 7 7 19 19 18 18 29 29 18 18 26 26 19 19 30 30 20 20 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">3 3 3 3 4 4 4 4 6 6 7 7 7 7 7 7 5 5 8 8 8 8 8 8 6 12 12 12 12 12 12 18 18 18 18 18 18 25 25 25 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="87">6 7 6 7 5 8 5 8 5 5 12 18 25 12 18 25 6 6 9 10 11 9 10 11 3 13 14 13 14 13 14 19 20 19 20 19 20 24 24 24 15 31 15 31 16 35 16 35 17 32 17 32 17 34 17 34 16 33 16 33 15 33 15 33 21 29 21 29 22 26 22 26 23 30 23 30 23 27 23 27 22 28 22 28 21 28 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="87">-179.5851 -2.511 0.0145 177.0886 179.5717 -0.4923 -0.0831 179.8529 0.0597 -178.2358 -70.0755 74.1316 -177.348 106.9279 -108.865 -0.3446 0.1169 -179.8246 177.7428 -62.7113 58.2682 -2.3259 117.22 -121.8005 -0.1086 -64.9814 111.5774 151.1435 -32.2977 37.251 -146.1901 174.0948 -5.288 -43.0117 137.6055 70.613 -108.7698 0.3612 -116.2634 119.9898 176.9064 -3.5344 0.2182 179.7774 -176.4184 3.878 0.2925 -179.4111 -0.5052 179.3876 179.9337 -0.1735 -0.5166 179.912 179.1879 -0.3836 0.2766 179.9888 -179.6161 0.0961 0.2228 -179.4892 179.7937 0.0817 -179.2869 0.9053 0.1281 -179.6797 179.8006 -0.2302 0.3976 -179.6332 -0.4841 179.7408 179.3239 -0.4513 -0.5671 179.6474 179.4635 -0.322 0.3139 -179.6919 -179.9109 0.0832 0.1996 -179.7946 179.985</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
               </module>
            </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="630">0.000000 1.076755 0.000000 1.372977 2.247902 0.000000 1.359623 2.131856 2.175849 0.000000 2.221392 3.230212 2.223059 1.320835 0.000000 2.157895 3.224419 1.357561 2.075526 1.301297 0.000000 2.856083 3.448087 1.608354 3.782008 3.622190 2.418634 0.000000 2.528100 2.827078 3.601556 1.454316 2.406681 3.464374 5.208627 0.000000 3.362546 3.840169 4.200699 2.063349 2.451522 3.710750 5.786406 1.087256 0.000000 2.872429 2.939510 4.030920 2.090696 3.099617 4.050217 5.599343 1.089702 1.781897 0.000000 2.844340 2.883318 4.020743 2.088931 3.124219 4.063893 5.573980 1.089472 1.781720 1.786159 0.000000 3.691288 4.077691 2.700227 4.672696 4.604697 3.497343 1.604382 6.016753 6.627554 6.547607 6.121312 0.000000 4.263645 4.767454 3.334156 4.963421 4.717188 3.731593 2.626417 6.237186 6.698859 6.956889 6.243327 1.400567 0.000000 4.463755 4.539492 3.717364 5.631633 5.787288 4.740350 2.617395 6.884466 7.624512 7.308384 6.879578 1.399627 2.389238 0.000000 5.364574 5.710695 4.607154 6.079840 5.931492 5.051441 3.916124 7.238351 7.717062 7.998222 7.075998 2.438066 1.389971 2.771640 0.000000 5.521283 5.514951 4.890818 6.635106 6.815196 5.838918 3.910588 7.800520 8.532243 8.302136 7.639461 2.437150 2.768518 1.392357 2.401627 0.000000 5.915020 6.041175 5.262221 6.836029 6.882543 5.973677 4.426189 7.964878 8.579240 8.620277 7.734190 2.823081 2.408804 2.410892 1.391790 1.389885 0.000000 3.760082 4.147880 2.736191 4.759602 4.682671 3.546046 1.598682 6.116339 6.747284 6.256263 6.597107 2.745505 3.989092 3.168234 5.150523 4.543640 5.380948 0.000000 5.119319 5.473460 4.026919 6.117665 5.938371 4.722758 2.607739 7.497981 8.101304 7.658207 7.956069 3.217554 4.393414 3.339073 5.370169 4.548728 5.439812 1.402415 0.000000 3.735579 3.971739 3.094284 4.684881 4.796827 3.911987 2.628871 5.874147 6.551943 5.771014 6.454441 3.936219 5.192743 4.252346 6.373822 5.631357 6.562429 1.399030 2.389302 0.000000 6.145552 6.402613 5.172084 7.145434 7.015694 5.864497 3.901235 8.462164 9.084990 8.480564 8.977752 4.564192 5.767286 4.483215 6.683225 5.612343 6.621563 2.438371 1.389167 2.770027 0.000000 5.046750 5.170214 4.483827 5.961715 6.080343 5.236038 3.918406 7.058636 7.731919 6.817501 7.673197 5.099833 6.402259 5.200631 7.518356 6.522413 7.574355 2.438747 2.770470 1.392728 2.402210 0.000000 6.119377 6.278124 5.362086 7.083322 7.081402 6.084446 4.422072 8.274348 8.926295 8.116122 8.857062 5.360106 6.648287 5.301553 7.656014 6.518680 7.604445 2.823553 2.409248 2.409311 1.392379 1.389339 0.000000 3.166709 4.143592 1.915354 3.380708 2.569752 1.328171 1.913003 4.789468 5.014576 5.343827 5.345597 2.964053 3.189324 4.286210 4.564999 5.393750 5.512316 2.994979 3.890546 3.727663 5.090756 4.973326 5.549160 0.000000 3.611167 4.452627 2.242710 4.114386 3.478288 2.185041 1.421532 5.560568 5.891788 6.060650 6.050931 2.376814 2.798909 3.627114 4.157601 4.760028 4.977529 2.380078 3.047509 3.402857 4.311265 4.576589 4.948859 0.986536 0.000000 2.984427 3.189761 2.670584 3.850117 4.125973 3.480222 2.819501 4.923822 5.629012 4.733832 5.542061 4.214136 5.376300 4.653541 6.595799 6.017773 6.872207 2.152382 3.380601 1.086336 3.856207 2.139346 3.385217 3.671407 3.623607 0.000000 5.411423 5.437329 5.074256 6.236613 6.460578 5.791007 4.779732 7.168714 7.845877 6.766579 7.823292 6.022922 7.321657 6.116656 8.455004 7.431974 8.507265 3.416211 3.855605 2.151243 3.387980 1.085158 2.148561 5.712132 5.445940 2.458145 0.000000 7.116346 7.224024 6.415825 8.061618 8.076698 7.117322 5.506794 9.200019 9.851226 8.965822 9.803470 6.411609 7.700860 6.267455 8.670351 7.424076 8.552790 3.908294 3.393685 3.394643 2.153515 2.151196 1.084741 6.589449 5.997160 4.280669 2.479500 0.000000 5.551708 5.960989 4.358915 6.521784 6.243148 4.964413 2.777201 7.945384 8.506392 8.234724 8.332897 2.909946 3.883582 3.021481 4.717644 4.040562 4.788776 2.152150 1.086333 3.378057 2.139635 3.856707 3.387824 3.961585 3.001080 4.285683 4.941852 4.283054 0.000000 7.158609 7.418471 6.133545 8.160821 7.975737 6.782097 4.755667 9.501772 10.108551 9.550132 9.999565 5.201241 6.311530 5.003153 7.095414 5.962123 6.946940 3.416394 2.148008 3.855048 1.085044 3.387135 2.150799 5.894623 5.045598 4.941240 4.286930 2.481216 2.459970 0.000000 4.201956 4.901884 3.222822 4.618722 4.129239 3.208920 2.808454 5.882753 6.182788 6.685542 5.972056 2.152955 1.087217 3.379827 2.138781 3.855630 3.386815 4.287725 4.804142 5.429244 6.189893 6.692800 7.019730 2.649860 2.507598 5.515232 7.577447 8.086003 4.345237 6.773025 0.000000 6.034564 6.442417 5.317495 6.571096 6.322772 5.553143 4.774870 7.650077 8.016693 8.501715 7.439095 3.415873 2.148962 3.856722 1.085129 3.387118 2.150734 6.092034 6.315251 7.319800 7.641361 8.496123 8.640903 5.090934 4.797483 7.496312 9.431013 9.660522 5.613739 8.022096 2.457952 0.000000 6.888961 6.956861 6.307156 7.782268 7.853729 6.996086 5.510823 8.842087 9.449038 9.522030 8.525686 3.907797 3.393631 3.395889 2.153148 2.151955 1.084722 6.435649 6.419281 7.609114 7.543597 8.582285 8.557530 6.551572 6.029719 7.924473 9.512210 9.470029 5.719198 7.785792 4.281976 2.481546 0.000000 6.280226 6.128530 5.750934 7.467191 7.750298 6.792262 4.766423 8.578096 9.374460 9.004889 8.372971 3.414534 3.853666 2.149812 3.387381 1.085174 2.148914 5.158579 5.034462 6.137083 5.907367 6.871708 6.774477 6.375502 5.710213 6.570326 7.741197 7.584788 4.576035 6.160796 4.940798 4.287055 2.480251 0.000000 4.563676 4.502009 3.905751 5.837561 6.103113 5.064254 2.793836 7.064321 7.878659 7.332086 7.121146 2.151294 3.378916 1.085955 3.857456 2.141642 3.387969 2.800535 2.904577 3.681272 3.831423 4.448192 4.516090 4.661932 3.978560 4.175486 5.327434 5.426781 2.859257 4.391102 4.285674 4.942533 4.283637 2.460391 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3738936 0.3264982 0.1934425</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">-770.189007436</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=11111111111111111111111111111111111</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   108 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">105 vectors produced by pass  0 Test12= 3.04D-14 1.00D-09 XBig12= 1.15D+02 3.81D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form   105 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">105 vectors produced by pass  1 Test12= 3.04D-14 1.00D-09 XBig12= 1.34D+01 6.42D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">105 vectors produced by pass  2 Test12= 3.04D-14 1.00D-09 XBig12= 2.99D-01 8.49D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">105 vectors produced by pass  3 Test12= 3.04D-14 1.00D-09 XBig12= 2.99D-03 6.74D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">105 vectors produced by pass  4 Test12= 3.04D-14 1.00D-09 XBig12= 2.78D-05 3.64D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">105 vectors produced by pass  5 Test12= 3.04D-14 1.00D-09 XBig12= 1.97D-07 2.63D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">105 vectors produced by pass  6 Test12= 3.04D-14 1.00D-09 XBig12= 1.38D-09 2.16D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">56 vectors produced by pass  7 Test12= 3.04D-14 1.00D-09 XBig12= 9.59D-12 2.02D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  8 Test12= 3.04D-14 1.00D-09 XBig12= 6.68D-14 1.66D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  9 Test12= 3.04D-14 1.00D-09 XBig12= 4.45D-16 1.43D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension   797 with   108 vectors.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      240.16 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">62 63 64 65 66 67 68 69 70 71</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">-0.349987 -0.326423 -0.321608 -0.318555 -0.310142 0.030165 0.034546 0.038155 0.046305 0.048885</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="10">1.472056 1.089630 1.114395 1.156983 1.198799 1.655484 0.193078 1.006553 0.156213 0.200214</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.669638407412D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT235076S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2021-03-10T01:00:46.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="61">-10.31293 -10.28148 -10.28047 -10.28046 -10.27987 -10.27970 -10.27932 -10.27822 -10.27716 -10.27621 -10.27572 -10.26462 -10.26421 -6.83004 -1.24699 -1.05322 -0.95119 -0.94685 -0.94096 -0.87036 -0.84385 -0.83773 -0.83696 -0.82994 -0.76427 -0.72127 -0.69923 -0.69068 -0.68703 -0.67905 -0.65673 -0.61654 -0.61569 -0.59784 -0.58928 -0.56326 -0.53505 -0.53410 -0.53055 -0.52946 -0.52582 -0.52398 -0.50242 -0.49701 -0.49579 -0.47695 -0.46691 -0.45387 -0.44692 -0.43981 -0.41560 -0.41399 -0.40786 -0.40297 -0.38713 -0.38047 -0.34999 -0.32642 -0.32161 -0.31855 -0.31014</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="461">0.03016 0.03455 0.03815 0.04630 0.04888 0.05353 0.05627 0.05821 0.06057 0.06422 0.06670 0.06888 0.06960 0.07877 0.08036 0.08392 0.08549 0.09183 0.09774 0.09800 0.10327 0.11018 0.11416 0.12128 0.12531 0.13174 0.14018 0.14106 0.14374 0.14810 0.15013 0.15431 0.16229 0.16617 0.16759 0.16969 0.17168 0.17544 0.17648 0.17787 0.18093 0.18208 0.18415 0.18574 0.18820 0.19306 0.19487 0.19583 0.19782 0.20206 0.20445 0.20935 0.21005 0.21137 0.21620 0.22096 0.22155 0.22289 0.23135 0.23395 0.23820 0.24464 0.24664 0.25044 0.25263 0.25345 0.25746 0.26199 0.26362 0.26580 0.27200 0.27452 0.27563 0.27752 0.28308 0.28558 0.29068 0.29610 0.29656 0.30163 0.30542 0.30688 0.31495 0.31713 0.32069 0.32429 0.32461 0.32831 0.33269 0.33425 0.33774 0.34066 0.34422 0.35028 0.35433 0.35686 0.36020 0.36610 0.36725 0.36906 0.37619 0.37671 0.38110 0.38321 0.39030 0.39170 0.39467 0.40113 0.40642 0.41175 0.41629 0.41776 0.42360 0.43414 0.43702 0.44227 0.44861 0.45089 0.45124 0.45532 0.46390 0.46796 0.47735 0.49069 0.50122 0.51175 0.52211 0.53225 0.54131 0.55434 0.56187 0.57135 0.58182 0.58589 0.60125 0.61598 0.62476 0.63454 0.63464 0.63663 0.64110 0.65314 0.65519 0.66012 0.66445 0.66565 0.66894 0.67632 0.67815 0.68776 0.68991 0.69892 0.70172 0.70378 0.71555 0.72222 0.72575 0.73188 0.73380 0.73756 0.74817 0.75107 0.76313 0.76780 0.77959 0.78480 0.79486 0.80909 0.81078 0.81629 0.82066 0.82555 0.83319 0.83418 0.84230 0.84539 0.84786 0.84935 0.86021 0.86626 0.87459 0.87756 0.88539 0.88994 0.90240 0.91608 0.92185 0.92850 0.93590 0.93812 0.94364 0.94896 0.95036 0.95336 0.96259 0.96740 0.97418 0.98535 0.99282 0.99967 1.00438 1.01013 1.02049 1.02404 1.03577 1.04058 1.04706 1.06570 1.07091 1.08230 1.09503 1.10092 1.11077 1.11832 1.13259 1.13869 1.13887 1.14283 1.15039 1.15423 1.16501 1.17336 1.17711 1.18894 1.19547 1.20272 1.22128 1.22830 1.22964 1.24871 1.26300 1.28146 1.28719 1.31827 1.32635 1.35638 1.38218 1.39638 1.40538 1.41961 1.42782 1.43315 1.44919 1.47534 1.48397 1.50036 1.51189 1.54732 1.55935 1.56932 1.57916 1.61006 1.61549 1.62661 1.63011 1.64022 1.64326 1.65325 1.65405 1.65651 1.66455 1.66696 1.67046 1.67175 1.67646 1.69042 1.70055 1.71280 1.72705 1.72871 1.75130 1.76008 1.76858 1.77628 1.78693 1.80314 1.81368 1.82030 1.82587 1.83946 1.84580 1.85486 1.86646 1.87635 1.88441 1.89206 1.91633 1.92429 1.92839 1.93938 1.94909 1.95264 1.97884 1.98119 1.99176 2.00391 2.01307 2.03160 2.03276 2.03527 2.04127 2.04906 2.05644 2.06289 2.07124 2.08409 2.09181 2.09934 2.10934 2.11992 2.13251 2.13898 2.15810 2.16951 2.18201 2.18645 2.18868 2.19989 2.21223 2.22056 2.25184 2.26306 2.27937 2.28095 2.29760 2.36495 2.37591 2.39607 2.42712 2.43291 2.44091 2.46677 2.49217 2.51518 2.52719 2.53531 2.54457 2.55092 2.56739 2.57738 2.57834 2.59078 2.60027 2.61039 2.62062 2.64129 2.66498 2.67766 2.67964 2.71877 2.72814 2.74438 2.75122 2.76334 2.77243 2.77662 2.78019 2.80282 2.81051 2.82333 2.82451 2.83268 2.83427 2.83882 2.84013 2.84321 2.85310 2.85640 2.86821 2.87865 2.88929 2.90179 2.92941 2.94218 2.94556 2.95047 2.96708 2.97159 2.97606 2.98087 2.99169 3.00282 3.01910 3.03615 3.05155 3.06466 3.06968 3.07295 3.07374 3.08173 3.09471 3.10984 3.14423 3.16548 3.21352 3.22820 3.23889 3.28810 3.31921 3.35962 3.36856 3.46375 3.48495 3.49663 3.51416 3.53135 3.55835 3.59528 3.62621 3.63122 3.64312 3.65276 3.68078 3.69288 3.72275 3.73591 3.74190 3.77685 3.80396 3.91029 3.92378 4.02468 4.03777 4.09933 4.11339 4.12236 4.13829 4.14609 4.17180 4.21819 4.27290 4.27782 4.28609 4.29219 4.30605 4.39880 4.72331 4.94756 4.96131 4.96875 5.11655 5.73243 14.87011 23.76645 23.77803 23.93051 24.04796 24.11859 24.12088 24.12672 24.13466 24.22638 24.23131 24.24918 24.25362 24.29475 24.34189 24.34759 35.55397 35.65823 35.72558</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="10">62 63 64 65 66 67 68 69 70 71</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">-0.34999 -0.32642 -0.32161 -0.31855 -0.31014 0.03016 0.03455 0.03815 0.04630 0.04888</array>
                        <matrix cols="10"
                                dataType="xsd:double"
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                           <scalar dataType="xsd:string" dictRef="x:label">13  C  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  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <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">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  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>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  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>
                           <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">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  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">5PY</scalar>
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                           <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">22  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">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  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">33  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">34  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">35  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>
                        </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="530">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="530">1   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2   H  1S|2S|3S|4S|5PX|5PY|5PZ|3   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4   N  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5   N  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6   N  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7   B  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|9   H  1S|2S|3S|4S|5PX|5PY|5PZ|10  H  1S|2S|3S|4S|5PX|5PY|5PZ|11  H  1S|2S|3S|4S|5PX|5PY|5PZ|12  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|19  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|20  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|21  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|22  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|23  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24  H  1S|2S|3S|4S|5PX|5PY|5PZ|25  H  1S|2S|3S|4S|5PX|5PY|5PZ|26  H  1S|2S|3S|4S|5PX|5PY|5PZ|27  H  1S|2S|3S|4S|5PX|5PY|5PZ|28  H  1S|2S|3S|4S|5PX|5PY|5PZ|29  H  1S|2S|3S|4S|5PX|5PY|5PZ|30  H  1S|2S|3S|4S|5PX|5PY|5PZ|31  H  1S|2S|3S|4S|5PX|5PY|5PZ|32  H  1S|2S|3S|4S|5PX|5PY|5PZ|33  H  1S|2S|3S|4S|5PX|5PY|5PZ|34  H  1S|2S|3S|4S|5PX|5PY|5PZ|35  H  1S|2S|3S|4S|5PX|5PY|5PZ</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="530">1.10437 0.88461 0.20493 0.24201 0.19502 0.75225 0.47778 0.53293 0.47730 0.49210 0.19164 0.20102 0.29024 0.07878 0.05514 -0.04483 0.03707 0.01016 0.01203 0.01293 0.01673 0.02170 0.26851 0.48078 0.01041 -0.06683 0.01007 0.00868 0.00728 1.10456 0.88440 0.20198 0.24456 0.18179 0.76744 0.47867 0.54235 0.44861 0.52677 0.20855 0.18964 0.29742 0.25874 0.20363 0.11603 0.11571 0.01097 0.01288 0.01377 0.02386 0.01571 1.09541 0.89596 0.26090 0.25129 0.27503 0.87157 0.60027 0.58471 0.62628 0.60823 0.34677 0.28908 0.45677 -0.37312 -0.07305 -0.07219 -0.08285 0.00840 0.00667 0.01021 0.01420 0.01448 1.09591 0.89538 0.27838 0.20612 0.25096 0.92999 0.62456 0.50087 0.57291 0.82550 0.32640 0.10762 0.37472 -0.10858 0.07973 0.14074 0.05423 0.00761 0.00769 0.01479 0.00897 0.02073 1.09562 0.89567 0.24993 0.27380 0.24432 0.89689 0.57361 0.62437 0.56582 0.72269 0.31741 0.33860 0.41120 -0.39361 -0.01928 0.11303 -0.06910 0.00767 0.00615 0.00880 0.01277 0.01205 1.13235 0.85441 0.14878 0.13562 0.18408 0.63323 0.35975 0.33078 0.41196 0.11674 0.13400 0.05308 0.16061 0.29334 -0.08829 0.05474 0.06684 0.02843 0.03078 0.02240 0.01696 0.02721 1.10433 0.88493 0.23021 0.18084 0.22882 0.74029 0.54584 0.45525 0.54364 0.49252 0.33346 0.14339 0.33190 0.08000 0.01041 -0.01279 0.00866 0.00708 0.00976 0.01557 0.01448 0.01050 0.26949 0.46836 0.01878 0.00412 0.01124 0.00308 0.00776 0.27069 0.47419 0.02916 -0.00526 0.00539 0.00619 0.01037 0.27056 0.47510 0.02747 -0.00599 0.00917 0.00513 0.00770 1.10449 0.88470 0.23723 0.16287 0.22885 0.75434 0.54184 0.41535 0.52264 0.45827 0.22706 0.36409 0.20758 -0.38175 -0.27186 -0.09938 -0.08726 0.01625 0.01762 0.00856 0.00736 0.00828 1.10443 0.88468 0.23059 0.17320 0.23246 0.75494 0.52096 0.43611 0.52220 0.46478 0.23179 0.36595 0.19335 -0.31080 0.28829 0.00760 0.14272 0.01422 0.02244 0.00867 0.00820 0.00599 1.10443 0.88468 0.23804 0.17033 0.22776 0.75549 0.52949 0.43090 0.51705 0.46556 0.16101 0.36776 0.27281 -0.07219 -0.01930 0.04706 0.09803 0.01722 0.01664 0.00452 0.01002 0.01112 1.10441 0.88470 0.23925 0.17221 0.22683 0.75442 0.53410 0.43625 0.51427 0.45515 0.15352 0.36411 0.26252 0.06955 0.08639 0.01961 0.09547 0.01625 0.01624 0.00477 0.00977 0.01168 1.10441 0.88471 0.23261 0.17222 0.23333 0.75495 0.52290 0.43643 0.52494 0.45143 0.23748 0.35743 0.18684 -0.14685 0.05625 0.05076 -0.07098 0.01498 0.02018 0.00929 0.00836 0.00590 1.10440 0.88472 0.23281 0.17306 0.23289 0.75420 0.52398 0.43846 0.52481 0.45618 0.22220 0.36220 0.19206 0.39739 0.04801 0.02206 -0.05443 0.01421 0.02089 0.00880 0.00748 0.00717 1.10448 0.88470 0.16997 0.21968 0.23990 0.75382 0.42575 0.50556 0.55162 0.47404 0.33818 0.22395 0.26762 -0.06013 0.17013 -0.30269 -0.13846 0.01308 0.00890 0.01724 0.00949 0.00919 1.10444 0.88468 0.17698 0.22432 0.23472 0.75607 0.44085 0.51044 0.52559 0.46376 0.34650 0.25011 0.19375 -0.17775 0.02052 -0.11498 0.28950 0.01408 0.01055 0.02149 0.00621 0.00725 1.10444 0.88468 0.17729 0.22114 0.23736 0.75568 0.44119 0.50657 0.52882 0.45961 0.34789 0.27002 0.16185 0.02334 0.10412 -0.00471 -0.18452 0.01858 0.01168 0.01699 0.00651 0.00589 1.10441 0.88471 0.17813 0.22163 0.23860 0.75480 0.44520 0.50727 0.53223 0.45315 0.34737 0.26423 0.16977 -0.03277 0.02153 0.08758 0.02342 0.01643 0.01178 0.01800 0.00655 0.00588 1.10441 0.88471 0.17850 0.22439 0.23560 0.75463 0.44578 0.51156 0.52752 0.45180 0.35056 0.23462 0.19866 -0.05510 0.01333 0.05372 0.02594 0.01349 0.01044 0.02059 0.00661 0.00746 1.10441 0.88472 0.17951 0.22817 0.23077 0.75484 0.44753 0.51844 0.52031 0.44968 0.33517 0.19017 0.25021 0.28387 -0.01943 -0.03558 0.08124 0.01718 0.00589 0.01565 0.01003 0.00988 0.18792 0.42639 0.04467 0.00311 0.01599 0.03084 0.00945 0.25679 0.57402 0.23656 -0.01621 0.00478 0.00707 0.00310 0.27383 0.49287 0.05732 -0.04202 0.00681 0.01241 0.00565 0.27283 0.49592 0.03432 -0.04975 0.00699 0.00909 0.00832 0.27271 0.49529 0.03189 -0.03138 0.00562 0.00488 0.01394 0.27330 0.48643 0.03747 -0.05758 0.00696 0.00879 0.00859 0.27275 0.49494 0.03179 -0.04650 0.00671 0.01228 0.00537 0.27363 0.49407 0.04969 -0.06914 0.01213 0.00570 0.00646 0.27279 0.49484 0.03242 -0.05194 0.00428 0.00637 0.01371 0.27273 0.49532 0.03401 -0.02494 0.01128 0.00625 0.00693 0.27279 0.49495 0.03127 -0.05741 0.01212 0.00574 0.00648 0.27331 0.48498 0.04334 -0.01539 0.00416 0.00610 0.01433</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="35">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="35">C H C N N N B C H H H C C C C C C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="35">-0.245899 0.281103 -0.848041 0.384988 -0.215263 0.111595 -0.107789 -0.359095 0.217175 0.209265 0.210852 0.672881 -0.302771 -0.238422 -0.431467 -0.047566 -0.573562 0.113990 -0.189068 -0.094441 -0.259897 -0.199241 -0.462651 0.281618 -0.066103 0.193132 0.222286 0.207053 0.236041 0.222664 0.227456 0.227540 0.198423 0.234057 0.189156</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="19">1 3 4 5 6 7 8 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">C C N N N B C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">0.035204 -0.848041 0.384988 -0.215263 0.393212 -0.173892 0.278197 0.672881 -0.075316 -0.049265 -0.203927 0.186492 -0.375138 0.113990 0.046973 0.098691 -0.037232 0.023045 -0.255597</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.polariz">
                     <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">230.226 -41.834 224.608 0.454 -9.690 265.639</array>
                     <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">227.934 -22.837 221.756 12.814 2.770 246.596</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">-1312.9299 -8.0937 -1.3611 -0.0007 -0.0006 -0.0004 7.6411 15.8312 31.5671</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="99">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
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         </module>
      </module>
   </module>
</module>
