<?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-C-3PO</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">STEFANO</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">3aO-</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.02</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Oct-2025</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">7-Dec-2021</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.02</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:nactiveatoms">
                  <scalar dataType="xsd:integer">45</scalar>
               </parameter>
               <parameter dictRef="cc:natoms">
                  <scalar dataType="xsd:integer">45</scalar>
               </parameter>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(5D, 7F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">def2SVP</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">UwB97XD</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">def2SVP</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">uwb97xd/def2svp</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scrf=(smd,solvent=dichloromethane)</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="-1"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="1.09176"
                        y3="1.33548"
                        z3="0.38142"/>
                  <atom elementType="C"
                        id="a2"
                        x3="1.62116"
                        y3="2.70841"
                        z3="0.24074"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.5085"
                        y3="3.35142"
                        z3="0.96574"/>
                  <atom elementType="H"
                        id="a4"
                        x3="1.01625"
                        y3="0.46681"
                        z3="-0.27765"/>
                  <atom elementType="H"
                        id="a5"
                        x3="1.68763"
                        y3="1.20309"
                        z3="1.29441"/>
                  <atom elementType="H"
                        id="a6"
                        x3="-0.0730"
                        y3="4.26576"
                        z3="0.81575"/>
                  <atom elementType="H"
                        id="a7"
                        x3="1.01648"
                        y3="3.26474"
                        z3="1.93575"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-0.20293"
                        y3="1.89319"
                        z3="1.20185"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.57342"
                        y3="3.18259"
                        z3="-0.80686"/>
                  <atom elementType="O"
                        id="a10"
                        x3="2.89856"
                        y3="2.42455"
                        z3="-1.69779"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.09416"
                        y3="4.58094"
                        z3="-0.73995"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.08894"
                        y3="5.33135"
                        z3="0.44379"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.6404"
                        y3="5.13655"
                        z3="-1.90619"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.61828"
                        y3="6.6210"
                        z3="0.45626"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.69198"
                        y3="4.90577"
                        z3="1.3668"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.15447"
                        y3="6.42859"
                        z3="-1.89471"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.64961"
                        y3="4.53926"
                        z3="-2.82013"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.14394"
                        y3="7.17231"
                        z3="-0.71198"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.62038"
                        y3="7.1976"
                        z3="1.38379"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.56823"
                        y3="6.85942"
                        z3="-2.80913"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.55087"
                        y3="8.18622"
                        z3="-0.70135"/>
                  <atom elementType="P"
                        id="a22"
                        x3="-1.53693"
                        y3="1.29454"
                        z3="1.90443"/>
                  <atom elementType="O"
                        id="a23"
                        x3="-2.46738"
                        y3="1.46282"
                        z3="0.72197"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-0.92829"
                        y3="-0.40593"
                        z3="2.10277"/>
                  <atom elementType="C"
                        id="a25"
                        x3="0.20376"
                        y3="-0.69983"
                        z3="2.87571"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-1.57654"
                        y3="-1.42894"
                        z3="1.39697"/>
                  <atom elementType="C"
                        id="a27"
                        x3="0.65486"
                        y3="-2.01472"
                        z3="2.97531"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.7436"
                        y3="0.09789"
                        z3="3.39271"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-1.11708"
                        y3="-2.74056"
                        z3="1.49767"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.44091"
                        y3="-1.19205"
                        z3="0.77244"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-0.00623"
                        y3="-3.03498"
                        z3="2.28966"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.53423"
                        y3="-2.2416"
                        z3="3.58217"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.62941"
                        y3="-3.53717"
                        z3="0.95334"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.35243"
                        y3="-4.06411"
                        z3="2.36557"/>
                  <atom elementType="C"
                        id="a35"
                        x3="-2.28454"
                        y3="1.86513"
                        z3="3.46182"/>
                  <atom elementType="C"
                        id="a36"
                        x3="-1.75606"
                        y3="1.55849"
                        z3="4.72365"/>
                  <atom elementType="C"
                        id="a37"
                        x3="-3.40961"
                        y3="2.69585"
                        z3="3.36209"/>
                  <atom elementType="C"
                        id="a38"
                        x3="-2.36017"
                        y3="2.06647"
                        z3="5.87172"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.87904"
                        y3="0.91507"
                        z3="4.81917"/>
                  <atom elementType="C"
                        id="a40"
                        x3="-4.0079"
                        y3="3.20065"
                        z3="4.51478"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.81756"
                        y3="2.93408"
                        z3="2.37711"/>
                  <atom elementType="C"
                        id="a42"
                        x3="-3.4847"
                        y3="2.88745"
                        z3="5.76985"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.95002"
                        y3="1.81771"
                        z3="6.85308"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.88949"
                        y3="3.84036"
                        z3="4.4313"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.95457"
                        y3="3.28424"
                        z3="6.67276"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a37 a41" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a38 a43" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a40 a42" order="S"/>
                  <bond atomRefs2="a42 a45" order="S"/>
               </bondArray>
               <formula concise="C22H19NO2P"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">341.2146609999998</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">-1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H19NO2P/c24-22(18-10-4-1-5-11-18)19-16-23(17-19)26(25,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-15H,16-17H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,31,42,14,16,27,29,38,40,12,13,25,26,36,37,1,3,11,2,24,35,9,8,10,23,22/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(16,17)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1,26.4/rA:45nCC3CHHHHNC3O1C3C3C3C3HC3HC3HHHP4O1C3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHH/rB:s1;s2;s1;s1;s3;s3;s1s3;s2;s9;s9;s11;s11;s12;s12;s13;s13;s14s16;s14;s16;s18;s8;s22;s22;s24;s24;s25;s25;s26;s26;s27s29;s27;s29;s31;s22;s35;s35;s36;s36;s37;s37;s38s40;s38;s40;s42;/rC:1.0918,1.3355,.3814;1.6212,2.7084,.2407;.5085,3.3514,.9657;1.0163,.4668,-.2777;1.6876,1.2031,1.2944;-.073,4.2658,.8157;1.0165,3.2647,1.9358;-.2029,1.8932,1.2019;2.5734,3.1826,-.8069;2.8986,2.4245,-1.6978;3.0942,4.5809,-.7399;3.0889,5.3313,.4438;3.6404,5.1365,-1.9062;3.6183,6.621,.4563;2.692,4.9058,1.3668;4.1545,6.4286,-1.8947;3.6496,4.5393,-2.8201;4.1439,7.1723,-.712;3.6204,7.1976,1.3838;4.5682,6.8594,-2.8091;4.5509,8.1862,-.7014;-1.5369,1.2945,1.9044;-2.4674,1.4628,.722;-.9283,-.4059,2.1028;.2038,-.6998,2.8757;-1.5765,-1.4289,1.397;.6549,-2.0147,2.9753;.7436,.0979,3.3927;-1.1171,-2.7406,1.4977;-2.4409,-1.1921,.7724;-.0062,-3.035,2.2897;1.5342,-2.2416,3.5822;-1.6294,-3.5372,.9533;.3524,-4.0641,2.3656;-2.2845,1.8651,3.4618;-1.7561,1.5585,4.7237;-3.4096,2.6959,3.3621;-2.3602,2.0665,5.8717;-.879,.9151,4.8192;-4.0079,3.2006,4.5148;-3.8176,2.9341,2.3771;-3.4847,2.8874,5.7698;-1.95,1.8177,6.8531;-4.8895,3.8404,4.4313;-3.9546,3.2842,6.6728;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g16</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/opt/share/sw/Gaussian/g16/l1.exe "/tmp/Gau-101723.inp" -scrdir="/tmp/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=3aO-_wB97XD_def2svp_SMD-DCM_ener_opt_freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=64gb</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nproc=16</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p nosymm opt freq uwb97xd/def2svp scrf=(smd,solvent=dichloromethane)</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=43,7=101,11=2,25=1,30=1,70=32201,71=1,72=9,74=-58,116=2/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,53=9/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/18=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=43,7=101,11=2,25=1,30=1,70=32205,71=1,72=9,74=-58,116=2/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,53=9/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,19=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">3aO-</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">12 12 12 1 1 1 1 14 12 16 12 12 12 12 1 12 1 12 1 1 1 31 16 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 30.9737634 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">0 0 0 1 1 1 1 2 0 0 0 0 0 0 1 0 1 0 1 1 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">-0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /opt/share/sw/Gaussian/g16/l101.exe)</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="48">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">1 1 1 1 2 2 3 3 3 8 9 9 11 11 12 12 13 13 14 14 16 16 18 22 22 22 24 24 25 25 26 26 27 27 29 29 31 35 35 36 36 37 37 38 38 40 40 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">2 4 5 8 3 9 6 7 8 22 10 11 12 13 14 15 16 17 18 19 18 20 21 23 24 35 25 26 27 28 29 30 31 32 31 33 34 36 37 38 39 40 41 42 43 42 44 45</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="48">1.4782 1.093 1.0982 1.6311 1.4755 1.493 1.0939 1.0984 1.6396 1.6222 1.2141 1.4937 1.4016 1.4026 1.3941 1.0912 1.3906 1.0918 1.3946 1.0921 1.3972 1.0922 1.0926 1.514 1.817 1.8193 1.4019 1.4018 1.3937 1.0932 1.3934 1.0924 1.3957 1.0923 1.3957 1.0924 1.0925 1.402 1.4021 1.3932 1.0919 1.3934 1.0924 1.3961 1.0923 1.3954 1.0924 1.0925</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="81">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="81">2 2 2 4 4 5 1 1 3 2 2 2 6 6 7 1 1 3 2 2 10 9 9 12 11 11 14 11 11 16 12 12 18 13 13 18 14 14 16 8 8 8 23 23 24 22 22 25 24 24 27 24 24 29 25 25 31 26 26 31 27 27 29 22 22 36 35 35 38 35 35 40 36 36 42 37 37 42 38 38 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 18 18 18 22 22 22 22 22 22 24 24 24 25 25 25 26 26 26 27 27 27 29 29 29 31 31 31 35 35 35 36 36 36 37 37 37 38 38 38 40 40 40 42 42 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">4 5 8 5 8 8 3 9 9 6 7 8 7 8 8 3 22 22 10 11 11 12 13 13 14 15 15 16 17 17 18 19 19 18 20 20 16 21 21 23 24 35 24 35 35 25 26 26 27 28 28 29 30 30 31 32 32 31 33 33 29 34 34 36 37 37 38 39 39 40 41 41 42 43 43 42 44 44 40 45 45</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="81">134.872 89.8146 90.8351 116.2927 121.3465 93.0802 95.0444 126.1706 133.4189 134.2455 92.9113 90.5946 115.6509 122.1724 90.1897 83.526 138.1092 138.3648 119.1696 119.2263 121.6022 122.5326 117.9946 119.4478 120.0947 120.4617 119.4302 120.3426 118.8552 120.8015 120.0862 119.7831 120.1307 119.9193 119.9749 120.1056 120.1001 119.9387 119.9609 97.244 96.7298 126.3651 113.2741 112.406 109.7384 121.7944 118.2386 119.8708 119.9049 120.4332 119.658 119.8739 119.7043 120.4218 120.0819 119.7533 120.1608 120.1338 119.7199 120.1463 120.1027 119.9315 119.9632 123.1585 117.0438 119.7417 119.8989 120.6899 119.4081 120.0237 119.5378 120.4353 120.2358 119.6362 120.1279 120.118 119.6993 120.1826 119.9774 119.9825 120.0402</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="122">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="122">4 4 5 5 8 8 2 2 4 4 5 5 1 1 1 9 9 9 1 1 3 3 2 2 6 6 7 7 1 1 1 3 3 3 2 2 10 10 9 9 13 13 9 9 12 12 11 11 15 15 11 11 17 17 12 12 19 19 13 13 20 20 8 8 23 23 35 35 8 8 23 23 24 24 22 22 26 26 22 22 25 25 24 24 28 28 24 24 30 30 25 25 32 32 26 26 33 33 22 22 37 37 22 22 36 36 35 35 39 39 35 35 41 41 36 36 43 43 37 37 44 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="122">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 35 35 35 35 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="122">2 2 2 2 2 2 8 8 8 8 8 8 3 3 3 3 3 3 9 9 9 9 8 8 8 8 8 8 22 22 22 22 22 22 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 24 24 24 24 24 24 35 35 35 35 35 35 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 31 31 31 31 31 31 31 31 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 40 42 42 42 42 42 42 42 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="122">3 9 3 9 3 9 3 22 3 22 3 22 6 7 8 6 7 8 10 11 10 11 1 22 1 22 1 22 23 24 35 23 24 35 12 13 12 13 14 15 14 15 16 17 16 17 18 19 18 19 18 20 18 20 16 21 16 21 14 21 14 21 25 26 25 26 25 26 36 37 36 37 36 37 27 28 27 28 29 30 29 30 31 32 31 32 31 33 31 33 29 34 29 34 27 34 27 34 38 39 38 39 40 41 40 41 42 43 42 43 42 44 42 44 40 45 40 45 38 45 38 45</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="122">138.4729 -18.3471 -93.0778 110.1021 0.0 -156.8201 0.0 180.0 -146.6234 33.3766 89.8592 -90.1408 -138.8901 90.2202 0.0 15.1674 -115.7223 154.0575 5.3567 -175.1408 -141.972 37.5304 0.0 180.0 146.1892 -33.8108 -92.9135 87.0865 -93.3842 21.2026 141.8131 86.6158 -158.7974 -38.1869 20.8623 -160.9684 -159.6477 18.5216 178.4072 -0.25 0.2635 -178.3937 -179.1994 1.0929 -0.9718 179.3205 0.5573 -179.409 179.2284 -0.7379 0.8555 -179.3136 -179.4424 0.3884 -0.6787 179.5089 179.2874 -0.525 -0.0278 179.7846 -179.8584 -0.046 60.9682 -115.4591 161.8611 -14.5661 -71.6143 111.9584 -75.941 101.3241 165.8325 -16.9025 38.8186 -143.9163 -178.4807 0.8007 -2.1105 177.1709 178.39 -1.7273 1.8917 -178.2256 1.0215 -179.7003 -178.2654 1.0127 -0.5846 179.4755 179.5335 -0.4063 0.2894 179.7002 -178.9858 0.425 -0.5089 -179.9196 179.4307 0.02 177.9813 -2.6629 0.7869 -179.8574 -178.1191 2.5273 -0.756 179.8904 -0.4406 179.4688 -179.8047 0.1047 0.3772 -179.4698 179.7249 -0.122 0.0594 -179.9446 -179.8495 0.1465 -0.0273 179.9767 179.8189 -0.1771</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="122">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX=  1.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121</scalar>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <scalar dataType="xsd:string" dictRef="g:basis">NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1</scalar>
                     <scalar dataType="xsd:string" dictRef="g:basis">NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:basis">One-electron integrals computed using PRISM.</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.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 60 out of a maximum of 261</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="129">0.00052 0.00110 0.00169 0.00251 0.00357 0.00472 0.00698 0.01331 0.01347 0.01496 0.01652 0.01888 0.01952 0.02023 0.02083 0.02104 0.02115 0.02126 0.02128 0.02137 0.02144 0.02145 0.02147 0.02154 0.02157 0.02158 0.02161 0.02163 0.02165 0.02175 0.02190 0.02221 0.02261 0.02422 0.02627 0.03305 0.04480 0.05383 0.05745 0.06405 0.06637 0.07194 0.07582 0.07961 0.08015 0.08207 0.09407 0.09932 0.12296 0.13484 0.15095 0.15271 0.15556 0.15774 0.15950 0.15970 0.15991 0.15999 0.16000 0.16002 0.16004 0.16009 0.16019 0.16080 0.16177 0.16996 0.20270 0.20562 0.21240 0.21844 0.21972 0.21987 0.22032 0.22105 0.22224 0.23068 0.23371 0.23642 0.23705 0.24113 0.24366 0.24819 0.25192 0.26630 0.30996 0.32939 0.33147 0.33434 0.33824 0.34047 0.34145 0.34381 0.34445 0.34484 0.34521 0.34527 0.34529 0.34534 0.34535 0.34544 0.34548 0.34555 0.34560 0.34569 0.34602 0.34720 0.35407 0.41318 0.41626 0.41710 0.41892 0.42107 0.42171 0.42512 0.44627 0.45355 0.45626 0.45738 0.45815 0.45880 0.46103 0.46237 0.46443 0.46686 0.46754 0.46977 0.50162 0.69581 0.90640</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-2.09691550e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="251">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122</array>
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                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="81">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="81">2 2 2 4 4 5 1 1 3 2 2 2 6 6 7 1 1 3 2 2 10 9 9 12 11 11 14 11 11 16 12 12 18 13 13 18 14 14 16 8 8 8 23 23 24 22 22 25 24 24 27 24 24 29 25 25 31 26 26 31 27 27 29 22 22 36 35 35 38 35 35 40 36 36 42 37 37 42 38 38 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 18 18 18 22 22 22 22 22 22 24 24 24 25 25 25 26 26 26 27 27 27 29 29 29 31 31 31 35 35 35 36 36 36 37 37 37 38 38 38 40 40 40 42 42 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">4 5 8 5 8 8 3 9 9 6 7 8 7 8 8 3 22 22 10 11 11 12 13 13 14 15 15 16 17 17 18 19 19 18 20 20 16 21 21 23 24 35 24 35 35 25 26 26 27 28 28 29 30 30 31 32 32 31 33 33 29 34 34 36 37 37 38 39 39 40 41 41 42 43 43 42 44 44 40 45 45</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="81">115.5683 118.721 88.1642 107.3594 113.858 112.3361 90.8527 127.4645 138.4845 116.5173 118.8849 87.9468 107.1458 113.8388 111.5818 92.8658 123.6296 123.51 124.0263 118.7568 117.1924 124.8361 117.3321 117.8304 121.0029 120.2028 118.7793 121.4123 116.9006 121.6862 120.3846 119.6224 119.9919 120.1041 119.9339 119.9618 119.2556 120.3243 120.4186 120.3489 102.7747 102.7197 111.036 110.8767 108.1516 122.4598 117.9027 119.6365 120.0679 119.8937 120.0347 120.2064 119.0377 120.7545 120.0669 119.842 120.0903 119.9606 119.9016 120.1373 120.0597 119.9362 120.0036 122.435 117.905 119.6598 120.069 119.9076 120.0208 120.1891 118.9941 120.8156 120.0502 119.8585 120.0908 119.9627 119.8954 120.1417 120.0677 119.9384 119.9935</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="121">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="121">4 4 5 5 8 8 2 2 4 4 5 5 1 1 1 9 9 9 1 1 3 3 2 2 6 6 7 7 1 1 1 3 3 3 2 2 10 10 9 9 13 13 9 9 12 12 11 11 15 15 11 11 17 17 12 12 19 19 13 13 20 20 8 8 23 23 35 35 8 8 23 23 24 24 22 22 26 26 22 22 25 25 24 24 28 28 24 24 30 30 25 25 32 32 26 26 33 33 22 22 37 37 22 22 36 36 35 35 39 39 35 35 41 41 36 36 43 43 37 37 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="121">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 35 35 35 35 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="121">2 2 2 2 2 2 8 8 8 8 8 8 3 3 3 3 3 3 9 9 9 9 8 8 8 8 8 8 22 22 22 22 22 22 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 24 24 24 24 24 24 35 35 35 35 35 35 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 31 31 31 31 31 31 31 31 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 40 42 42 42 42 42 42 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="121">3 9 3 9 3 9 3 22 3 22 3 22 6 7 8 6 7 8 10 11 10 11 1 22 1 22 1 22 23 24 35 23 24 35 12 13 12 13 14 15 14 15 16 17 16 17 18 19 18 19 18 20 18 20 16 21 16 21 14 21 14 21 25 26 25 26 25 26 36 37 36 37 36 37 27 28 27 28 29 30 29 30 31 32 31 32 31 33 31 33 29 34 29 34 27 34 27 34 38 39 38 39 40 41 40 41 42 43 42 43 42 44 42 44 40 45 40 45 38 45 38</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="121">112.5819 -50.1401 -117.6768 79.6011 -3.0937 -165.8157 3.1623 137.3637 -114.0944 20.107 123.6015 -102.1971 -112.6271 116.7147 3.1 46.5386 -84.1196 162.2656 -10.252 167.8967 -163.6337 14.5151 -3.1448 -137.4277 115.0574 -19.2255 -123.5175 102.1996 -59.3303 64.6746 176.925 61.4958 -174.4993 -62.249 17.6231 -162.82 -164.1018 15.4551 -179.5871 1.8398 0.858 -177.7151 179.2545 -1.0958 -1.1568 178.493 -0.0228 -179.653 178.5702 -1.06 0.6168 -179.5595 -179.0162 0.8076 -0.5424 179.895 179.0864 -0.4762 0.2505 179.8127 -179.5732 -0.011 36.7388 -143.6285 166.7008 -13.6665 -71.4365 108.1962 -39.5902 140.5747 -169.4163 10.7486 68.623 -111.2121 179.1816 -1.5138 -0.4449 178.8597 -179.1443 1.2858 0.4992 -179.0707 0.0897 179.7816 -179.2139 0.478 -0.1975 -179.9323 179.3649 -0.3699 0.2145 179.9298 -179.4766 0.2387 -0.1607 -179.8758 179.5734 -0.1417 -179.4286 1.156 0.4037 -179.0117 179.4218 -0.9812 -0.418 179.179 -0.1082 -179.8439 179.3066 -0.4291 0.1363 179.9286 -179.4533 0.3391 -0.1757 -179.9343 179.5595 -0.1991 0.1617 179.9202 -179.6301</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="121">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D2</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0328912725</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Dichloromethane</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">8.930000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.028346</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="-1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="1.09176"
                                 y3="1.33548"
                                 z3="0.38142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.62116"
                                 y3="2.70841"
                                 z3="0.24074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.5085"
                                 y3="3.35142"
                                 z3="0.96574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a4"
                                 x3="1.016246"
                                 y3="0.466806"
                                 z3="-0.277651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a5"
                                 x3="1.687628"
                                 y3="1.203093"
                                 z3="1.29441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a6"
                                 x3="-0.0730"
                                 y3="4.26576"
                                 z3="0.815747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.016479"
                                 y3="3.264742"
                                 z3="1.935751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-0.202933"
                                 y3="1.893185"
                                 z3="1.201852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.57342"
                                 y3="3.18259"
                                 z3="-0.80686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.89856"
                                 y3="2.42455"
                                 z3="-1.69779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.09416"
                                 y3="4.58094"
                                 z3="-0.73995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.08894"
                                 y3="5.33135"
                                 z3="0.44379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.6404"
                                 y3="5.13655"
                                 z3="-1.90619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.61828"
                                 y3="6.6210"
                                 z3="0.45626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.69198"
                                 y3="4.90577"
                                 z3="1.3668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.15447"
                                 y3="6.42859"
                                 z3="-1.89471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.64961"
                                 y3="4.53926"
                                 z3="-2.82013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.14394"
                                 y3="7.17231"
                                 z3="-0.71198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.62038"
                                 y3="7.1976"
                                 z3="1.38379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.56823"
                                 y3="6.85942"
                                 z3="-2.80913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.55087"
                                 y3="8.18622"
                                 z3="-0.70135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a22"
                                 x3="-1.536927"
                                 y3="1.294543"
                                 z3="1.904434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-2.467378"
                                 y3="1.462822"
                                 z3="0.721967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.928295"
                                 y3="-0.405933"
                                 z3="2.102768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.203763"
                                 y3="-0.699829"
                                 z3="2.875711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-1.576542"
                                 y3="-1.428943"
                                 z3="1.396975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="0.654864"
                                 y3="-2.014717"
                                 z3="2.975314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.743604"
                                 y3="0.09789"
                                 z3="3.392713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-1.117078"
                                 y3="-2.740562"
                                 z3="1.49767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.440909"
                                 y3="-1.192048"
                                 z3="0.77244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-0.006231"
                                 y3="-3.034978"
                                 z3="2.289664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.534233"
                                 y3="-2.241596"
                                 z3="3.582168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.629408"
                                 y3="-3.537168"
                                 z3="0.953336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.352428"
                                 y3="-4.064107"
                                 z3="2.36557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-2.284535"
                                 y3="1.865134"
                                 z3="3.461825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-1.756063"
                                 y3="1.558486"
                                 z3="4.723645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="-3.409615"
                                 y3="2.695852"
                                 z3="3.362095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="-2.360172"
                                 y3="2.066467"
                                 z3="5.871719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.87904"
                                 y3="0.915066"
                                 z3="4.819171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a40"
                                 x3="-4.007897"
                                 y3="3.200649"
                                 z3="4.514778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.817558"
                                 y3="2.934079"
                                 z3="2.377114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a42"
                                 x3="-3.484703"
                                 y3="2.887452"
                                 z3="5.76985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.950022"
                                 y3="1.817715"
                                 z3="6.853083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.889491"
                                 y3="3.840357"
                                 z3="4.431301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.954571"
                                 y3="3.284244"
                                 z3="6.672763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a27 a32" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a29 a33" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a31 a34" order="S"/>
                           <bond atomRefs2="a35 a37" order="S"/>
                           <bond atomRefs2="a35 a36" order="S"/>
                           <bond atomRefs2="a36 a39" order="S"/>
                           <bond atomRefs2="a36 a38" order="S"/>
                           <bond atomRefs2="a37 a41" order="S"/>
                           <bond atomRefs2="a37 a40" order="S"/>
                           <bond atomRefs2="a38 a43" order="S"/>
                           <bond atomRefs2="a38 a42" order="S"/>
                           <bond atomRefs2="a40 a44" order="S"/>
                           <bond atomRefs2="a40 a42" order="S"/>
                           <bond atomRefs2="a42 a45" order="S"/>
                        </bondArray>
                        <formula concise="C22H19NO2P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">341.2146609999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C22H19NO2P/c24-22(18-10-4-1-5-11-18)19-16-23(17-19)26(25,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-15H,16-17H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,31,42,14,16,27,29,38,40,12,13,25,26,36,37,1,3,11,2,24,35,9,8,10,23,22/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(16,17)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1,26.4/rA:45nCC3CHHHHNC3O1C3C3C3C3HC3HC3HHHP4O1C3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHH/rB:s1;s2;s1;s1;s3;s3;s1s3;s2;s9;s9;s11;s11;s12;s12;s13;s13;s14s16;s14;s16;s18;s8;s22;s22;s24;s24;s25;s25;s26;s26;s27s29;s27;s29;s31;s22;s35;s35;s36;s36;s37;s37;s38s40;s38;s40;s42;/rC:1.0918,1.3355,.3814;1.6212,2.7084,.2407;.5085,3.3514,.9657;1.0162,.4668,-.2777;1.6876,1.2031,1.2944;-.073,4.2658,.8157;1.0165,3.2647,1.9358;-.2029,1.8932,1.2019;2.5734,3.1826,-.8069;2.8986,2.4245,-1.6978;3.0942,4.5809,-.7399;3.0889,5.3313,.4438;3.6404,5.1365,-1.9062;3.6183,6.621,.4563;2.692,4.9058,1.3668;4.1545,6.4286,-1.8947;3.6496,4.5393,-2.8201;4.1439,7.1723,-.712;3.6204,7.1976,1.3838;4.5682,6.8594,-2.8091;4.5509,8.1862,-.7014;-1.5369,1.2945,1.9044;-2.4674,1.4628,.722;-.9283,-.4059,2.1028;.2038,-.6998,2.8757;-1.5765,-1.4289,1.397;.6549,-2.0147,2.9753;.7436,.0979,3.3927;-1.1171,-2.7406,1.4977;-2.4409,-1.192,.7724;-.0062,-3.035,2.2897;1.5342,-2.2416,3.5822;-1.6294,-3.5372,.9533;.3524,-4.0641,2.3656;-2.2845,1.8651,3.4618;-1.7561,1.5585,4.7236;-3.4096,2.6959,3.3621;-2.3602,2.0665,5.8717;-.879,.9151,4.8192;-4.0079,3.2006,4.5148;-3.8176,2.9341,2.3771;-3.4847,2.8875,5.7698;-1.95,1.8177,6.8531;-4.8895,3.8404,4.4313;-3.9546,3.2842,6.6728;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1035">0.000000 1.478172 0.000000 2.178448 1.475500 0.000000 1.093010 2.378958 3.181953 0.000000 1.098243 1.838646 2.472585 1.861250 0.000000 3.183057 2.371951 1.093919 4.100492 3.564949 0.000000 2.478641 1.883669 1.098398 3.567575 2.261008 1.855643 0.000000 1.631065 2.217125 1.639614 2.389537 2.014700 2.407296 1.976548 0.000000 2.649366 1.493021 2.726630 3.174955 3.019665 3.287803 3.154795 3.661370 0.000000 2.962046 2.338851 3.696737 3.064745 3.451315 4.305589 4.177412 4.278964 1.214124 0.000000 3.974932 2.576403 3.332677 4.632229 4.186503 3.542659 3.634352 4.676050 1.493663 2.367643 0.000000 4.467616 3.012544 3.294120 5.336696 4.441817 3.357335 3.285105 4.819965 2.539105 3.615535 1.401564 0.000000 5.116333 3.818704 4.609064 5.598646 5.434082 4.685782 5.014892 5.911899 2.482928 2.819344 1.402568 2.421665 0.000000 5.858808 4.398102 4.540975 6.721853 5.812369 4.393397 4.496969 6.124525 3.809182 4.771595 2.422285 1.394114 2.790206 0.000000 4.034681 2.691293 2.710062 5.021624 3.837158 2.891088 2.413293 4.181315 2.776365 3.948524 2.169253 1.091166 3.415439 2.151541 0.000000 6.364018 4.981721 5.562755 6.928651 6.600123 5.467716 5.876169 7.010389 3.770895 4.201003 2.423126 2.794257 1.390600 2.419004 3.885268 0.000000 5.201608 4.103114 5.060667 5.475736 5.648790 5.210780 5.583564 6.166048 2.655559 2.509128 2.153465 3.405133 1.091845 3.881927 4.310657 2.163528 0.000000 6.676819 5.215218 5.534471 7.411808 6.759484 5.344583 5.662207 7.101213 4.288753 5.006398 2.796072 2.416188 2.413298 1.394649 3.400988 1.397169 3.409048 0.000000 6.462439 5.045421 4.965044 7.405774 6.299019 4.749675 4.748930 6.541226 4.692055 5.727056 3.410878 2.156135 3.882306 1.092146 2.472792 3.409573 4.973989 2.160326 0.000000 7.264941 5.934460 6.560268 7.738895 7.558502 6.434891 6.931850 7.969659 4.637610 4.867335 3.412603 3.886488 2.155099 3.409109 4.977495 1.092234 2.495421 2.162397 4.312002 0.000000 7.750514 6.283083 6.518837 8.500732 7.806746 6.249141 6.608114 8.113144 5.381241 6.076172 3.888642 3.405711 3.403099 2.158634 4.300473 2.161135 4.312982 1.092574 2.488170 2.490670 0.000000 3.038296 3.839324 3.048879 3.459094 3.283024 3.486610 3.225298 1.622200 5.273593 5.824644 6.264195 6.310938 7.489098 7.552782 5.586919 8.554761 7.729803 8.582891 7.855887 9.510966 9.557541 0.000000 3.577660 4.301071 3.532998 3.758579 4.202288 3.687587 4.105782 2.354403 5.541169 5.964347 6.541450 6.776102 7.596607 7.982019 6.236078 8.680710 7.708986 8.852343 8.389665 9.544197 9.822714 1.514029 0.000000 3.174300 4.434636 4.180301 3.195201 3.175761 4.920637 4.157390 2.573663 5.797020 6.091034 7.009286 7.197694 8.225803 8.529954 6.470103 9.408774 8.345482 9.543592 8.889380 10.350067 10.569268 1.816972 2.787047 0.000000 3.339537 4.535215 4.489262 3.459025 2.885044 5.383041 4.154738 3.113025 5.852331 6.159593 7.022387 7.114324 8.290981 8.432509 6.315915 9.443482 8.471394 9.506161 8.733183 10.416729 10.519248 2.819734 4.055942 1.401916 0.000000 3.974069 5.355359 5.233090 3.622262 4.194393 5.918455 5.389315 3.600196 6.583715 6.667347 7.905732 8.269029 9.012940 9.626666 7.638703 10.267449 8.984213 10.542920 10.071019 11.142105 11.593080 2.770643 3.100247 1.401756 2.426469 0.000000 4.259458 5.542522 5.731949 4.107351 3.774432 6.681161 5.392972 4.376378 6.708032 6.824893 7.953367 8.142361 9.158773 9.471171 7.391231 10.356342 9.247177 10.496250 9.807855 11.292676 11.521972 4.111197 5.188376 2.419900 1.393680 2.795256 0.000000 3.274252 4.185673 4.065825 3.698920 2.552553 4.967770 3.496591 2.986451 5.522682 5.997533 6.534658 6.448709 7.864979 7.709571 5.569219 8.925728 8.171295 8.857664 7.919438 9.940267 9.832482 2.974521 4.393897 2.170954 1.093195 3.420127 2.155274 0.000000 4.768553 6.226485 6.327535 4.241467 4.843563 7.116436 6.388086 4.732312 7.349446 7.281119 8.737612 9.162806 9.811664 10.542627 8.543561 11.107241 9.713934 11.437915 11.010156 11.959553 12.504235 4.077229 4.482573 2.419147 2.794317 1.393409 2.418690 3.887176 0.000000 4.361313 5.656562 5.420285 3.975728 4.801455 5.949500 5.759323 3.835570 6.839236 6.905922 8.139516 8.558152 9.176521 9.892294 7.992697 10.425299 9.102136 10.748313 10.368181 11.259744 11.790206 2.877799 2.655482 2.162349 3.414721 1.092380 3.887576 4.320983 2.162494 0.000000 4.893657 6.311339 6.542461 4.460836 4.671288 7.448333 6.391999 5.050625 7.409535 7.358264 8.763172 9.109488 9.883166 10.475512 8.437268 11.152557 9.840947 11.420268 10.893969 12.034222 12.475120 4.608274 5.361448 2.792313 2.416706 2.417047 1.395741 3.404971 1.395678 3.409695 0.000000 4.820378 5.972877 6.259365 4.743623 4.138024 7.251343 5.770486 5.077407 7.054451 7.177205 8.225635 8.343623 9.433719 9.626015 7.571861 10.584610 9.562649 10.671078 9.913793 11.527460 11.669960 4.975047 6.157625 3.409153 2.155523 3.887466 1.092261 2.476728 3.409333 4.979746 2.161724 0.000000 5.610217 7.076809 7.212728 4.954454 5.795612 7.957827 7.364226 5.620082 8.118940 7.941853 9.543740 10.058481 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11.173150 10.636486 2.840007 4.065531 3.378334 3.515077 4.474785 4.651561 3.186386 5.412673 4.862764 5.485079 5.154575 6.340107 6.451341 1.401965 0.000000 5.567532 5.920448 4.639387 6.148548 5.699608 4.481238 4.684911 3.948889 7.308475 8.091298 7.917033 7.595628 9.133156 8.558152 6.789285 9.938949 9.562986 9.679512 8.579059 10.911706 10.489282 2.755976 3.062425 4.167004 4.982341 4.922986 6.233703 4.898936 6.187600 4.770793 6.750966 6.990598 6.915330 7.800197 1.402085 2.425212 0.000000 6.526374 6.926111 5.826578 7.195406 6.171049 5.969162 5.322544 5.146976 8.377916 9.223879 8.932327 8.355519 10.292140 9.263522 7.340311 11.035673 10.852669 10.569683 9.068463 12.096788 11.332215 4.124676 5.186118 4.729485 4.816868 5.731955 5.842574 4.433305 6.617032 6.052031 6.663100 6.242423 7.491677 7.565396 2.419472 1.393221 2.792073 0.000000 4.873852 5.516259 4.765503 5.456248 4.369746 5.282448 4.174695 3.807733 6.979497 7.682421 7.754275 7.375120 9.136561 8.474584 6.371560 10.040487 9.591787 9.745618 8.456764 11.099508 10.622136 3.012061 4.428310 3.020978 2.749070 4.206223 3.786331 2.309877 4.944961 4.822385 4.771063 4.161559 5.943914 5.685844 2.172656 1.091918 3.420246 2.151124 0.000000 6.824222 7.084913 5.745977 7.462124 6.841053 5.504608 5.647995 5.211784 8.463681 9.321882 8.941845 8.454462 10.172168 9.291337 7.596418 10.868550 10.687852 10.466401 9.163477 11.856483 11.194481 4.068517 4.447320 5.320637 5.969787 6.088129 7.163194 5.784713 7.263454 5.979660 7.736117 7.823235 7.983687 8.741179 2.421216 2.794831 1.393356 2.417159 3.886682 0.000000 5.535315 5.847621 4.569565 6.041595 5.871595 4.270006 4.865393 3.940839 7.144511 7.872147 7.758871 7.562034 8.877990 8.519082 6.876219 9.696046 9.238319 9.533654 8.630598 10.612580 10.348551 2.848294 2.593664 4.424792 5.442877 5.001879 6.697088 5.466224 6.345672 4.636277 7.082620 7.541978 6.977978 8.146381 2.160879 3.412950 1.092409 3.884455 4.321452 2.162613 0.000000 7.237942 7.528144 6.264217 7.917723 7.044121 6.171109 5.924804 5.711846 8.946568 9.834936 9.408870 8.806381 10.712009 9.624240 7.849323 11.386049 11.287810 10.889000 9.396654 12.418742 11.598440 4.612226 5.342812 5.552395 5.903339 6.433847 6.998336 5.595625 7.451960 6.534977 7.699782 7.502187 8.241156 8.639263 2.795088 2.418448 2.416533 1.396053 3.403466 1.395360 3.409344 0.000000 7.167106 7.567679 6.561813 7.840349 6.671514 6.779791 5.922345 5.915608 8.999952 9.848575 9.525405 8.877827 10.908362 9.746635 7.821993 11.621053 11.503640 11.092261 9.480808 12.699006 11.827465 4.993344 6.163131 5.343597 5.176515 6.359984 6.042356 4.710369 7.081817 6.802489 6.939146 6.270321 7.973993 7.748217 3.408046 2.153909 3.884396 1.092326 2.469529 3.408083 4.976772 2.161707 0.000000 7.645346 7.825004 6.433310 8.272412 7.749435 6.037531 6.437358 6.015367 9.141446 10.011194 9.540911 9.043156 10.705277 9.793625 8.246513 11.336251 11.224436 10.915957 9.642422 12.287680 11.590990 4.909777 5.027769 6.256526 6.998170 6.924471 8.194002 6.842257 8.133006 6.686398 8.700751 8.886811 8.783636 9.706982 3.409866 3.887257 2.154792 3.408657 4.979105 1.092429 2.487984 2.161751 4.312376 0.000000 8.297237 8.531781 7.245249 8.997513 8.067979 7.094689 6.866659 6.777957 9.928231 10.852219 10.310885 9.622983 11.606596 10.350214 8.657900 12.208401 12.227578 11.629161 10.033319 13.241085 12.278007 5.704462 6.398538 6.607618 6.897985 7.463451 7.937067 6.556251 8.433934 7.559245 8.644855 8.379359 9.200538 9.544654 3.887547 3.407454 3.406422 2.160269 4.302058 2.160262 4.312075 1.092462 2.490269 2.491483 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2750847 0.1022706 0.0828097</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="90">-10.30705 -10.30405 -10.30357 -10.30235 -10.30184 -10.30084 -10.29996 -10.29867 -10.29662 -10.29625 -10.29554 -10.29472 -10.29384 -10.29112 -10.28358 -10.28317 -10.28185 -10.27918 -10.27501 -10.27366 -10.21621 -6.71644 -4.86947 -4.86810 -4.86728 -1.03941 -1.01318 -0.95047 -0.94443 -0.94081 -0.92853 -0.84897 -0.83779 -0.83217 -0.83054 -0.82337 -0.81694 -0.79376 -0.72993 -0.71000 -0.69306 -0.69097 -0.68438 -0.67904 -0.67093 -0.63996 -0.62229 -0.60172 -0.59149 -0.57220 -0.56013 -0.54138 -0.53539 -0.53370 -0.52707 -0.52239 -0.51661 -0.50988 -0.50395 -0.49909 -0.49690 -0.49401 -0.48441 -0.47186 -0.46278 -0.46015 -0.45588 -0.45118 -0.44267 -0.43326 -0.42764 -0.42356 -0.41754 -0.41153 -0.40645 -0.39883 -0.39563 -0.39003 -0.34905 -0.34007 -0.33533 -0.32839 -0.32600 -0.32223 -0.31586 -0.31420 -0.30391 -0.26097 -0.25116 -0.16735</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="368">0.03430 0.05621 0.06110 0.06445 0.06915 0.07884 0.13448 0.14891 0.16226 0.16660 0.17127 0.17599 0.18731 0.18841 0.19757 0.20462 0.20885 0.21220 0.21989 0.22487 0.22876 0.23248 0.23389 0.24346 0.25004 0.25281 0.25947 0.25966 0.26350 0.27416 0.28175 0.28681 0.29704 0.30190 0.33826 0.34384 0.36502 0.36868 0.37160 0.37515 0.38049 0.38151 0.38591 0.38994 0.39502 0.39733 0.40417 0.40782 0.41213 0.41511 0.42503 0.43343 0.44822 0.45316 0.46243 0.48027 0.48509 0.49667 0.50562 0.50922 0.51293 0.52226 0.52551 0.52990 0.53977 0.54608 0.55053 0.55300 0.55585 0.56214 0.56615 0.56824 0.57350 0.57518 0.57754 0.57920 0.58564 0.59176 0.59670 0.60346 0.61095 0.61696 0.62382 0.63488 0.63615 0.64079 0.64527 0.65410 0.66285 0.66948 0.67707 0.68709 0.69551 0.70888 0.71339 0.71923 0.72784 0.73118 0.73468 0.73817 0.74581 0.74986 0.75126 0.75700 0.76012 0.76445 0.76624 0.76762 0.77354 0.77774 0.77995 0.78381 0.78834 0.79328 0.80007 0.80530 0.80875 0.81002 0.81471 0.82141 0.82516 0.82797 0.83007 0.83027 0.83622 0.83981 0.84632 0.84952 0.85238 0.85902 0.86383 0.87173 0.87843 0.88096 0.89135 0.90540 0.90778 0.91679 0.92243 0.92531 0.93985 0.94674 0.95205 0.96189 0.96769 0.97100 1.00398 1.01659 1.03004 1.04296 1.05862 1.07292 1.07745 1.08777 1.08816 1.10320 1.12038 1.13255 1.14191 1.16047 1.18626 1.19205 1.20519 1.21139 1.22241 1.24431 1.25019 1.27017 1.28257 1.29006 1.30873 1.31746 1.31899 1.32787 1.33235 1.33803 1.34085 1.34412 1.35358 1.35495 1.36178 1.36700 1.37219 1.37571 1.38440 1.39139 1.39487 1.39867 1.40107 1.40695 1.40972 1.42118 1.43243 1.44652 1.44983 1.48896 1.53055 1.56433 1.57521 1.61188 1.62746 1.63312 1.65367 1.66009 1.67112 1.70422 1.71388 1.72823 1.74446 1.75958 1.76834 1.76892 1.77781 1.78818 1.78981 1.79425 1.79988 1.80660 1.81418 1.82499 1.82587 1.83786 1.84223 1.84541 1.84584 1.85688 1.85911 1.86068 1.86153 1.86359 1.86659 1.86962 1.87365 1.87981 1.88848 1.89744 1.90431 1.91116 1.91460 1.91919 1.92968 1.94228 1.95540 1.96577 1.97762 1.98601 2.00759 2.03203 2.03685 2.04103 2.04415 2.04800 2.05537 2.05871 2.07119 2.07386 2.07770 2.07992 2.08809 2.09291 2.09683 2.10197 2.11219 2.13403 2.13911 2.15070 2.16201 2.17260 2.19442 2.19793 2.20601 2.21777 2.23196 2.23886 2.24122 2.24540 2.25049 2.25685 2.26895 2.27200 2.29721 2.30641 2.32569 2.33148 2.33951 2.36982 2.37846 2.38245 2.38787 2.39207 2.39591 2.40166 2.40931 2.41454 2.41892 2.42768 2.43605 2.43845 2.44464 2.45206 2.45737 2.46095 2.49039 2.50018 2.53945 2.56239 2.58520 2.60970 2.61670 2.62551 2.64611 2.65023 2.66258 2.68978 2.69695 2.70069 2.70633 2.71061 2.71863 2.73006 2.73963 2.74968 2.75957 2.76730 2.81178 2.82016 2.82586 2.82606 2.82882 2.83855 2.83959 2.84696 2.85851 2.90288 2.90346 2.91384 2.92526 2.95162 2.96336 2.96756 2.97409 2.97639 2.98420 2.98853 2.99517 3.00537 3.01888 3.03987 3.06051 3.11738 3.12973 3.13328 3.15912 3.19616 3.21005 3.21636 3.25468 3.29888 3.30499 3.31335 3.33827 3.38980 3.50678 3.58994 3.69927 3.70644 3.77724 3.81799</array>
                  <array dataType="xsd:double" dictRef="g:betaocc" size="95">-77.27447 -19.14713 -19.13429 -14.39779 -10.30751 -10.30705 -10.30405 -10.30357 -10.30235 -10.30184 -10.30084 -10.29996 -10.29867 -10.29662 -10.29625 -10.29554 -10.29472 -10.29384 -10.29112 -10.28358 -10.28317 -10.28185 -10.27918 -10.27501 -10.27366 -10.21621 -6.71644 -4.86947 -4.86810 -4.86728 -1.03941 -1.01318 -0.95047 -0.94443 -0.94081 -0.92853 -0.84897 -0.83779 -0.83217 -0.83054 -0.82337 -0.81694 -0.79376 -0.72993 -0.71000 -0.69306 -0.69097 -0.68438 -0.67904 -0.67093 -0.63996 -0.62229 -0.60172 -0.59149 -0.57220 -0.56013 -0.54138 -0.53539 -0.53370 -0.52707 -0.52239 -0.51661 -0.50988 -0.50395 -0.49909 -0.49690 -0.49401 -0.48441 -0.47186 -0.46278 -0.46015 -0.45588 -0.45118 -0.44267 -0.43326 -0.42764 -0.42356 -0.41754 -0.41153 -0.40645 -0.39883 -0.39563 -0.39003 -0.34905 -0.34007 -0.33533 -0.32839 -0.32600 -0.32223 -0.31586 -0.31420 -0.30391 -0.26097 -0.25116 -0.16735</array>
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                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-6.1801 -12.3225 6.9954</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">15.4587</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-196.2616 -184.4399 -144.4906</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-28.6154 9.7095 18.1755</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-21.1976 -9.3758 30.5735 -28.6154 9.7095 18.1755</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-202.0898 -1139.8274 -587.7859 -121.5741 -415.6840 -186.0095 -73.4889 -296.4188 -183.2000 -19.7312</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6602.2516 -11615.4131 -5898.1903 -2370.2178 1930.5553 -2032.2048 -307.4454 1682.9223 -108.6151 -3027.0369 -2004.5819 -2914.9414 75.2738 589.3679 -859.4762</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="-1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="1.513874"
                                 y3="1.196873"
                                 z3="0.634951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="2.016112"
                                 y3="2.61777"
                                 z3="0.569884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.929749"
                                 y3="3.069585"
                                 z3="1.527546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a4"
                                 x3="1.07001"
                                 y3="0.802304"
                                 z3="-0.302666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a5"
                                 x3="2.18519"
                                 y3="0.412547"
                                 z3="1.03873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a6"
                                 x3="0.149232"
                                 y3="3.739833"
                                 z3="1.110944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.223096"
                                 y3="3.482883"
                                 z3="2.513911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="0.507129"
                                 y3="1.649099"
                                 z3="1.633972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.852709"
                                 y3="3.170262"
                                 z3="-0.379637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.476757"
                                 y3="2.497022"
                                 z3="-1.252153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.015604"
                                 y3="4.682659"
                                 z3="-0.420734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.674748"
                                 y3="5.554465"
                                 z3="0.625062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.554861"
                                 y3="5.240723"
                                 z3="-1.588906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.850449"
                                 y3="6.933465"
                                 z3="0.497755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.287104"
                                 y3="5.158819"
                                 z3="1.565304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.726834"
                                 y3="6.616754"
                                 z3="-1.723965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.838226"
                                 y3="4.546384"
                                 z3="-2.383139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.371953"
                                 y3="7.473022"
                                 z3="-0.679094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.582591"
                                 y3="7.59146"
                                 z3="1.328992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.143081"
                                 y3="7.026589"
                                 z3="-2.648624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.507524"
                                 y3="8.553154"
                                 z3="-0.778364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a22"
                                 x3="-1.08322"
                                 y3="1.16089"
                                 z3="1.625238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.955534"
                                 y3="1.432232"
                                 z3="0.428905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.957609"
                                 y3="-0.625599"
                                 z3="1.950536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-0.004136"
                                 y3="-1.165709"
                                 z3="2.823319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-1.860503"
                                 y3="-1.474349"
                                 z3="1.301255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="0.036562"
                                 y3="-2.54047"
                                 z3="3.048969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.715033"
                                 y3="-0.508783"
                                 z3="3.318212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-1.818866"
                                 y3="-2.84968"
                                 z3="1.529261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.59003"
                                 y3="-1.044306"
                                 z3="0.61093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-0.871789"
                                 y3="-3.382496"
                                 z3="2.404086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.783997"
                                 y3="-2.958122"
                                 z3="3.727612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.525684"
                                 y3="-3.508089"
                                 z3="1.018658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.837222"
                                 y3="-4.460203"
                                 z3="2.58169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-1.756884"
                                 y3="1.962648"
                                 z3="3.11466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-1.034399"
                                 y3="2.052615"
                                 z3="4.311491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="-3.046407"
                                 y3="2.49964"
                                 z3="3.042567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="-1.602866"
                                 y3="2.666971"
                                 z3="5.425813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.02065"
                                 y3="1.648902"
                                 z3="4.367539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a40"
                                 x3="-3.613852"
                                 y3="3.113923"
                                 z3="4.158996">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.594886"
                                 y3="2.435427"
                                 z3="2.099809">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a42"
                                 x3="-2.893185"
                                 y3="3.196096"
                                 z3="5.350537">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
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                                 y3="2.737507"
                                 z3="6.356706">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
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                                 y3="3.532821"
                                 z3="4.096986">
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
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                                 y3="3.678383"
                                 z3="6.225088">
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a27 a32" order="S"/>
                           <bond atomRefs2="a29 a33" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a31 a34" order="S"/>
                           <bond atomRefs2="a35 a36" order="S"/>
                           <bond atomRefs2="a35 a37" order="S"/>
                           <bond atomRefs2="a36 a39" order="S"/>
                           <bond atomRefs2="a36 a38" order="S"/>
                           <bond atomRefs2="a37 a41" order="S"/>
                           <bond atomRefs2="a37 a40" order="S"/>
                           <bond atomRefs2="a38 a43" order="S"/>
                           <bond atomRefs2="a38 a42" order="S"/>
                           <bond atomRefs2="a40 a44" order="S"/>
                           <bond atomRefs2="a40 a42" order="S"/>
                           <bond atomRefs2="a42 a45" order="S"/>
                        </bondArray>
                        <formula concise="C22H19NO2P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">341.2146609999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C22H19NO2P/c24-22(18-10-4-1-5-11-18)19-16-23(17-19)26(25,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-15H,16-17H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,31,42,14,16,27,29,38,40,12,13,25,26,36,37,1,3,11,2,24,35,9,8,10,23,22/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(16,17)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1,26.4/rA:45nCC3CHHHHNC3O1C3C3C3C3HC3HC3HHHP4O1C3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHH/rB:s1;s2;s1;s1;s3;s3;s1s3;s2;s9;s9;s11;s11;s12;s12;s13;s13;s14s16;s14;s16;s18;s8;s22;s22;s24;s24;s25;s25;s26;s26;s27s29;s27;s29;s31;s22;s35;s35;s36;s36;s37;s37;s38s40;s38;s40;s42;/rC:1.5139,1.1969,.635;2.0161,2.6178,.5699;.9297,3.0696,1.5275;1.07,.8023,-.3027;2.1852,.4125,1.0387;.1492,3.7398,1.1109;1.2231,3.4829,2.5139;.5071,1.6491,1.634;2.8527,3.1703,-.3796;3.4768,2.497,-1.2522;3.0156,4.6827,-.4207;2.6747,5.5545,.6251;3.5549,5.2407,-1.5889;2.8504,6.9335,.4978;2.2871,5.1588,1.5653;3.7268,6.6168,-1.724;3.8382,4.5464,-2.3831;3.372,7.473,-.6791;2.5826,7.5915,1.329;4.1431,7.0266,-2.6486;3.5075,8.5532,-.7784;-1.0832,1.1609,1.6252;-1.9555,1.4322,.4289;-.9576,-.6256,1.9505;-.0041,-1.1657,2.8233;-1.8605,-1.4743,1.3013;.0366,-2.5405,3.049;.715,-.5088,3.3182;-1.8189,-2.8497,1.5293;-2.59,-1.0443,.6109;-.8718,-3.3825,2.4041;.784,-2.9581,3.7276;-2.5257,-3.5081,1.0187;-.8372,-4.4602,2.5817;-1.7569,1.9626,3.1147;-1.0344,2.0526,4.3115;-3.0464,2.4996,3.0426;-1.6029,2.667,5.4258;-.0207,1.6489,4.3675;-3.6139,3.1139,4.159;-3.5949,2.4354,2.0998;-2.8932,3.1961,5.3505;-1.0354,2.7375,6.3567;-4.6211,3.5328,4.097;-3.3367,3.6784,6.2251;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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8.454789 7.964995 8.972292 3.410856 3.886025 2.158428 3.409546 4.978570 1.092611 2.499206 2.161097 4.312321 0.000000 7.806150 7.858706 6.374987 8.384680 8.249589 6.189528 5.882445 6.322315 9.065862 10.184719 9.248125 8.427216 10.535349 9.037656 7.452041 11.032478 11.239891 10.347637 8.621045 12.078948 10.938725 5.707429 6.367783 6.515851 6.792902 7.278327 7.755065 6.511463 8.183541 7.374289 8.398336 8.201283 8.911235 9.260590 3.887731 3.406721 3.406196 2.160582 4.308797 2.159663 4.316191 1.092786 2.489761 2.489879 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2934896 0.1085585 0.0875013</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <scalar dataType="xsd:string" dictRef="g:basis">Precomputing XC quadrature grid using</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NSgBfM=   482   481   482   482   482 MxSgAt=    45 MxSgA2=    45.</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <scalar dataType="xsd:string" dictRef="g:basis">NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">One-electron integrals computed using PRISM.</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <scalar dataType="xsd:string" dictRef="g:basis">Precomputing XC quadrature grid using</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NSgBfM=   482   479   480   482   482 MxSgAt=    45 MxSgA2=    45.</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="45">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</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="45">C C C H H H H N C O C C C C H C H C H H H P O C C C C H C H C H H H C C C C H C H C H H H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="45">13 13 13 1 1 1 1 14 13 17 13 13 13 13 1 13 1 13 1 1 1 31 17 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="45">-0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 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:coupling" size="45">-0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 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:coupling" size="45">-0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 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:coupling" size="45">-0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 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>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="45">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="45">0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="45">-0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="45">0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="45">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="45">-0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="45">0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="45">-0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.anisospin">
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0614 0.93 0.3624 0.9951 -0.0288 -0.0947 0.0777 -0.3664 0.9272</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6328 0.7586 -0.155 0.3355 -0.0883 0.9379 0.6978 -0.6455 -0.3105</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">2</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9903 -0.1362 -0.0268 -0.0699 -0.6562 0.7514 0.1199 0.7422 0.6593</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">3</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3209 0.4432 0.837 0.8273 -0.5614 -0.0199 0.4611 0.6989 -0.5468</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1408 0.9899 0.0186 0.3325 0.0295 0.9427 0.9325 0.1389 -0.3332</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">5</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.682 0.1477 0.7162 -0.6055 -0.4352 0.6663 -0.4101 0.8882 0.2074</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">6</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3813 0.6341 0.6727 -0.0535 0.7113 -0.7009 0.9229 0.3032 0.2373</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">7</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9497 0.2232 -0.2198 -0.3124 0.7268 -0.6117 0.0232 0.6496 0.7599</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">8</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7705 -0.4349 -0.466 0.563 0.1215 0.8175 0.2989 0.8922 -0.3385</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">9</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8114 0.4168 -0.4098 0.4038 0.1071 0.9085 -0.4225 0.9027 0.0814</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 -0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 -0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 -0.0 -0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">10</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1868 -0.4208 0.8877 0.9808 -0.0279 0.1932 -0.0566 0.9067 0.4179</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">11</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6859 -0.0054 0.7277 0.4594 0.7787 -0.4272 -0.5643 0.6273 0.5367</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">12</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4278 0.9016 -0.0643 0.9032 -0.4292 -0.0085 0.0353 0.0545 0.9979</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">13</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0103 0.9077 0.4195 0.2975 -0.4033 0.8653 0.9547 0.1159 -0.2742</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">14</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3787 0.9198 0.1022 0.9155 -0.3885 0.1042 -0.1356 -0.0541 0.9893</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">15</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2706 -0.2394 0.9324 0.9618 -0.1098 0.2509 0.0423 0.9647 0.26</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">16</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2143 0.5409 0.8134 -0.1157 0.8128 -0.571 0.9699 0.2165 0.1116</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">17</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2713 0.6837 -0.6774 0.9289 -0.0018 0.3703 -0.252 0.7298 0.6356</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">18</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1966 0.9112 0.362 0.8799 -0.3269 0.345 -0.4327 -0.2507 0.866</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">19</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8857 -0.0203 -0.4637 0.2636 0.8443 0.4666 0.3821 -0.5355 0.7532</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">20</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1505 0.7256 0.6714 0.9013 -0.1783 0.3948 0.4062 0.6646 -0.6272</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">21</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2392 0.3228 0.9157 0.8187 0.5741 0.0115 -0.522 0.7525 -0.4016</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">22</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">P</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">31</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8961 -0.426 0.1244 -0.2477 -0.2474 0.9367 0.3683 0.8702 0.3272</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 -0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8974 -0.3368 0.2851 -0.3628 -0.1957 0.9111 0.2511 0.921 0.2978</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">24</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4156 0.9011 -0.1237 -0.5756 -0.1553 0.8028 0.7042 0.4049 0.5832</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">25</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7478 0.3395 0.5705 0.1471 0.7533 -0.6411 0.6474 -0.5633 -0.5134</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">26</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3797 0.8307 -0.4071 -0.5063 0.1817 0.843 0.7743 0.5262 0.3516</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">27</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.553 0.806 -0.211 -0.5803 -0.191 0.7917 0.5978 0.5603 0.5734</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">28</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5325 0.7295 0.4292 -0.3524 -0.2699 0.8961 0.7696 -0.6284 0.1134</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">29</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5224 -0.2482 0.8158 0.8465 -0.0356 0.5313 -0.1028 0.9681 0.2287</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4038 0.8551 0.3251 0.8275 -0.1899 -0.5283 0.39 -0.4824 0.7843</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">31</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7132 -0.4752 0.5154 -0.1782 0.5881 0.7889 0.678 0.6545 -0.3347</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">32</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4561 0.6668 0.5894 -0.5774 -0.2823 0.7661 -0.6772 0.6897 -0.2562</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">33</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1628 0.8804 0.4455 0.9283 0.0163 -0.3714 0.3342 -0.474 0.8146</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">34</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8782 -0.474 -0.0641 0.4739 0.844 0.2514 -0.065 -0.2511 0.9658</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">35</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5111 -0.0035 0.8595 0.0301 0.9993 0.022 0.859 -0.0371 0.5106</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">36</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4125 0.466 0.7828 0.2764 0.8828 -0.3799 0.868 -0.0597 0.4929</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">37</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8363 -0.5273 0.1501 0.5229 0.8494 0.0707 -0.1647 0.0193 0.9861</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">38</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9314 -0.3524 -0.0917 0.3636 0.9138 0.1812 0.0199 -0.2021 0.9792</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">39</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0425 -0.1058 0.9935 0.6649 0.7452 0.0509 0.7457 -0.6584 -0.102</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">40</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.286 -0.058 0.9565 0.8623 -0.4197 -0.2833 0.4179 0.9058 -0.07</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">41</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2335 0.8052 -0.545 0.85 0.4412 0.2877 -0.4722 0.3961 0.7875</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">42</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6228 -0.415 0.6632 -0.403 0.5564 0.7266 0.6705 0.7199 -0.1793</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">43</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3843 0.3365 0.8597 0.6492 -0.5636 0.5108 0.6564 0.7544 -0.0018</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">44</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-2.43144465e+00 -4.84803969e+00 2.75219436e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="45">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="45">6 6 6 1 1 1 1 7 6 8 6 6 6 6 1 6 1 6 1 1 1 15 8 6 6 6 6 1 6 1 6 1 1 1 6 6 6 6 1 6 1 6 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016874585 0.013206679 0.085084452</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028520065 0.051766338 -0.115518862</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002578669 -0.062981965 0.077427056</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004323706 0.002051065 -0.008418327</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007531579 -0.046078913 -0.001643398</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002812602 0.000448053 -0.009630949</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015742237 0.039355514 0.022982797</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.089815624 0.062214478 -0.044978584</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.080472085 -0.005385604 0.081580109</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.037808519 -0.036079802 -0.052788481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001931823 -0.002453816 0.001248837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001791487 0.004785132 -0.002164105</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000520181 0.002487793 0.001420049</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002194591 -0.000344818 -0.000251435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000060322 -0.001862218 0.000004791</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000007303 0.000868111 0.001357557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000242910 -0.001677127 0.000919973</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001983749 0.003648609 -0.001140687</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000183307 0.000778496 0.000562632</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000455844 0.000768084 -0.000547285</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000508093 0.000430912 0.000076874</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003068092 -0.013197173 -0.066084001</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.049145334 -0.011321209 0.021363893</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007270392 -0.005448615 0.007507862</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002177368 -0.002991085 -0.000525982</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001584180 0.001717253 0.004373345</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001021859 0.000267870 -0.000307578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000504184 0.000094026 -0.000041826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001076254 -0.001590946 -0.000312839</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000211739 0.001365831 0.000403779</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000549469 -0.000398990 -0.000464800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000294783 -0.000345505 0.000064078</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000263979 -0.000425518 -0.000248215</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000014780 -0.000255009 0.000126515</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012003477 0.009164327 -0.000947523</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001430422 -0.000000389 -0.000525149</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000195289 -0.001220532 -0.000357790</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000407538 -0.000620831 0.000877657</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000120239 0.000269381 -0.000316397</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000360140 -0.000315421 0.000562015</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001148287 -0.000847121 -0.000433467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000311123 -0.000150631 -0.000590547</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000007151 0.000132392 0.000128805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000056232 0.000136057 0.000059305</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000022514 0.000036836 0.000105847</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.115518862</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.024328935</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /opt/share/sw/Gaussian/g16/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">open</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.24312417795</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.24312924511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005067161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.24312967098</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000425877</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.24312969091</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019924</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.24312969283</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.24312969309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000255</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.24312969309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1395.24312969</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">7</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="ssquared">
                        <list cmlx:templateRef="ssquared">
                           <scalar dataType="xsd:double" dictRef="g:ssquared">-0.0000</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.382930695645e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.876444610980e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.800987224139e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NGot=  8589934592 LenX=  8589443485 LenY=  8589203875</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /opt/share/sw/Gaussian/g16/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="45">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</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="45">C C C H H H H N C O C C C C H C H C H H H P O C C C C H C H C H H H C C C C H C H C H H H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="45">13 13 13 1 1 1 1 14 13 17 13 13 13 13 1 13 1 13 1 1 1 31 17 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="45">0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -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:coupling" size="45">0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -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:coupling" size="45">0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -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:coupling" size="45">0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -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>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="45">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="45">0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="45">-0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="45">0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="45">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="45">0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="45">-0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="45">-0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.anisospin">
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5617 0.7704 0.3015 0.4208 -0.0477 0.9059 0.7123 0.6357 -0.2974</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9802 -0.1711 0.0998 -0.1645 -0.422 0.8916 0.1105 0.8903 0.4418</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">2</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4129 0.7203 -0.5574 0.6624 0.1826 0.7266 -0.6251 0.6692 0.4017</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">3</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.678 0.5253 -0.5141 0.6557 -0.116 0.7461 -0.3323 0.8429 0.4231</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7284 -0.6847 -0.0259 -0.3257 -0.3793 0.8661 0.6028 0.6224 0.4992</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">5</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5283 0.588 0.6125 0.7022 0.7081 -0.0741 0.4772 -0.3909 0.787</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">6</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7026 -0.5629 -0.4354 0.4588 0.826 -0.3274 0.5439 0.0302 0.8386</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">7</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9233 0.303 -0.2359 0.0601 0.4927 0.8681 -0.3793 0.8158 -0.4367</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">8</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8063 -0.1013 -0.5828 0.5682 0.4064 0.7155 -0.1644 0.9081 -0.3852</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">9</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2985 0.9238 -0.2397 -0.5646 0.0315 0.8247 0.7695 0.3815 0.5122</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 -0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 -0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 -0.0 -0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">10</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5567 -0.5737 0.6008 0.778 -0.1063 0.6193 -0.2914 0.8122 0.5055</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">11</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3615 -0.646 0.6723 -0.0284 0.7284 0.6846 0.9319 -0.2284 0.2817</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">12</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1894 0.6366 0.7476 0.3189 0.76 -0.5664 0.9287 -0.1311 0.3469</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">13</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1635 0.9664 0.1982 -0.3607 -0.1285 0.9238 0.9182 -0.2226 0.3275</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">14</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3166 -0.3965 0.8617 0.9299 0.0495 0.3644 -0.1872 0.9167 0.3531</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">15</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3952 -0.3624 0.8441 0.9081 -0.0156 0.4185 -0.1384 0.9319 0.3352</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">16</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1483 0.6709 0.7265 0.7979 -0.3529 0.4888 0.5843 0.6522 -0.483</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">17</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3082 0.6014 0.7371 0.6773 0.6828 -0.274 0.6681 -0.4147 0.6178</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">18</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.296 0.5919 0.7497 0.9083 -0.0683 0.4126 0.2955 0.8031 -0.5174</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">19</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3328 -0.4923 0.8043 0.9418 -0.131 0.3096 -0.047 0.8605 0.5073</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">20</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2684 0.9028 -0.336 0.8728 -0.0803 0.4814 -0.4077 0.4224 0.8095</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">21</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2063 -0.1796 0.9619 0.8225 0.5006 0.2699 -0.53 0.8468 0.0444</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">22</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">P</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">31</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.864 0.0087 0.5034 -0.2497 0.8756 0.4134 -0.4372 -0.4829 0.7587</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 -0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3957 0.7963 -0.4575 0.4265 0.6006 0.6764 0.8133 0.0725 -0.5772</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">24</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5326 0.085 0.8421 0.8462 -0.0703 -0.5281 0.0143 0.9939 -0.1094</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">25</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8537 -0.0826 -0.5142 0.0797 0.9964 -0.0277 0.5147 -0.0174 0.8572</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">26</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5649 -0.4398 0.6982 0.0408 0.8302 0.556 0.8242 -0.3425 0.451</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">27</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7735 -0.2012 -0.6011 0.5608 0.6593 0.5009 -0.2955 0.7245 -0.6228</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">28</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0808 0.9891 -0.1229 0.0454 0.1195 0.9918 0.9957 -0.0857 -0.0353</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">29</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4431 0.8697 0.2175 -0.539 0.0646 0.8398 0.7163 -0.4894 0.4974</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7249 0.5638 0.3957 -0.4818 0.0045 0.8763 -0.4923 0.8259 -0.2749</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">31</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1261 0.9532 0.2746 0.9749 0.1703 -0.1434 0.1835 -0.2496 0.9508</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">32</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2481 0.9151 -0.3177 -0.6511 0.0853 0.7542 0.7173 0.394 0.5747</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">33</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.939 -0.2969 0.1734 -0.092 0.2689 0.9588 0.3313 0.9163 -0.2252</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">34</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8803 -0.4303 -0.1996 0.3812 0.8922 -0.2422 0.2822 0.1371 0.9495</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">35</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4166 0.8777 -0.2367 0.2012 0.1649 0.9656 0.8865 -0.4499 -0.1079</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">36</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5408 0.7964 -0.2707 -0.5539 0.5794 0.5979 0.633 -0.1734 0.7545</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">37</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4322 0.825 -0.364 0.8635 -0.4951 -0.0968 0.2601 0.2725 0.9263</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">38</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.199 0.2004 0.9593 0.4399 0.8564 -0.2702 0.8757 -0.4758 -0.0823</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">39</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">7.0E-4 0.9844 0.1757 -0.3617 -0.1636 0.9178 0.9323 -0.0642 0.356</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">40</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5732 0.3773 0.7274 0.5205 0.8533 -0.0324 0.6329 -0.36 0.6854</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">41</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3126 0.8255 -0.4699 0.7821 0.057 0.6205 -0.539 0.5615 0.6279</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">42</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8468 -0.4391 -0.3002 0.431 0.8972 -0.0965 0.3117 -0.0477 0.949</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">43</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0489 0.2351 0.9707 0.3297 0.9212 -0.2065 0.9428 -0.31 0.1226</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">44</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT83946.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Oct 22 16:04:45 2025</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.97968959e+00 -5.21557162e+00 2.01850087e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-10.1154 -13.2567 5.1305</array>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-33.6504 9.3186 12.7269</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-23.6579 -6.9266 30.5844 -33.6504 9.3186 12.7269</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-315.7560 -1158.3890 -644.8053 -162.7505 -463.5584 -199.9595 -54.4806 -300.1483 -181.2204 -14.1951</array>
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                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:string" dictRef="x:S2-1">0.</scalar>
                  <scalar dataType="xsd:string" dictRef="x:S2A">0.</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.09E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.235E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-17.5890559,-5.1497232,22.7387791,-25.0182466,6.9281416,9.4621398</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C22H19N1O2P1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-3.5208303 -1.1830201 4.9203284</array>
               </module>
            </module>
            <molecule formalCharge="-1" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="1.51387437"
                        y3="1.19687346"
                        z3="0.63495142">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000003748 -0.000002482 -0.000008803</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000004362 0.000004669 -0.000007496</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000001768 0.000015164 -0.000001903</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000003270 0.000000212 -0.000003365</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000001370 -0.000002510 0.000004466</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000001983 -0.000002358 -0.000002723</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000008486 -0.000007865 0.000005620</array>
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                     </property>
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                        <array dataType="xsd:double" id="a1.23" size="3">0.000002306 -0.000001245 0.000001601</array>
                     </property>
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000001837 -0.000000943 0.000001383</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
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                        <array dataType="xsd:double" id="a1.32" size="3">-0.000001633 0.000000630 -0.000000869</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000004485 -0.000002858 0.000000892</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000005859 -0.000005160 0.000005078</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000003931 -0.000002951 0.000002326</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000004013 -0.000003598 -0.000000460</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000000585 -0.000002102 0.000004804</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">0.000006363 -0.000004061 0.000006269</array>
                     </property>
                  </atom>
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                        id="a2"
                        x3="2.01611181"
                        y3="2.61777037"
                        z3="0.56988438"/>
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                        id="a3"
                        x3="0.92974889"
                        y3="3.06958494"
                        z3="1.52754648"/>
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                        x3="1.07000992"
                        y3="0.80230372"
                        z3="-0.30266602"/>
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                        id="a5"
                        x3="2.18519033"
                        y3="0.41254659"
                        z3="1.03872995"/>
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                        y3="1.64909942"
                        z3="1.63397198"/>
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                        x3="2.85270911"
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                        z3="-0.37963662"/>
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                        z3="-1.25215349"/>
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                        x3="3.01560427"
                        y3="4.68265901"
                        z3="-0.42073443"/>
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                        x3="2.67474801"
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                        z3="0.62506199"/>
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                        z3="-1.58890587"/>
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                        z3="-1.7239654"/>
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                        z3="-0.67909418"/>
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               <formula convention="iupac:inchi"
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               <parameter dictRef="g:keyword">
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               <parameter dictRef="g:keyword">
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               <parameter dictRef="g:keyword">
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                        x3="-0.837222"
                        y3="-4.460203"
                        z3="2.58169">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a35"
                        x3="-1.756884"
                        y3="1.962648"
                        z3="3.11466">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a36"
                        x3="-1.034399"
                        y3="2.052615"
                        z3="4.311491">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a37"
                        x3="-3.046407"
                        y3="2.49964"
                        z3="3.042567">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a38"
                        x3="-1.602866"
                        y3="2.666971"
                        z3="5.425813">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.02065"
                        y3="1.648902"
                        z3="4.367539">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a40"
                        x3="-3.613852"
                        y3="3.113923"
                        z3="4.158996">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.594886"
                        y3="2.435427"
                        z3="2.099809">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a42"
                        x3="-2.893185"
                        y3="3.196096"
                        z3="5.350537">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.035363"
                        y3="2.737507"
                        z3="6.356706">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.621065"
                        y3="3.532821"
                        z3="4.096986">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.33674"
                        y3="3.678383"
                        z3="6.225088">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a37 a41" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a38 a43" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a40 a42" order="S"/>
                  <bond atomRefs2="a42 a45" order="S"/>
               </bondArray>
               <formula concise="C22H19NO2P"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">341.2146609999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H19NO2P/c24-22(18-10-4-1-5-11-18)19-16-23(17-19)26(25,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-15H,16-17H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,31,42,14,16,27,29,38,40,12,13,25,26,36,37,1,3,11,2,24,35,9,8,10,23,22/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(16,17)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1,26.4/rA:45nCC3CHHHHNC3O1C3C3C3C3HC3HC3HHHP4O1C3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHH/rB:s1;s2;s1;s1;s3;s3;s1s3;s2;s9;s9;s11;s11;s12;s12;s13;s13;s14s16;s14;s16;s18;s8;s22;s22;s24;s24;s25;s25;s26;s26;s27s29;s27;s29;s31;s22;s35;s35;s36;s36;s37;s37;s38s40;s38;s40;s42;/rC:1.5139,1.1969,.635;2.0161,2.6178,.5699;.9297,3.0696,1.5275;1.07,.8023,-.3027;2.1852,.4125,1.0387;.1492,3.7398,1.1109;1.2231,3.4829,2.5139;.5071,1.6491,1.634;2.8527,3.1703,-.3796;3.4768,2.497,-1.2522;3.0156,4.6827,-.4207;2.6747,5.5545,.6251;3.5549,5.2407,-1.5889;2.8504,6.9335,.4978;2.2871,5.1588,1.5653;3.7268,6.6168,-1.724;3.8382,4.5464,-2.3831;3.372,7.473,-.6791;2.5826,7.5915,1.329;4.1431,7.0266,-2.6486;3.5075,8.5532,-.7784;-1.0832,1.1609,1.6252;-1.9555,1.4322,.4289;-.9576,-.6256,1.9505;-.0041,-1.1657,2.8233;-1.8605,-1.4743,1.3013;.0366,-2.5405,3.049;.715,-.5088,3.3182;-1.8189,-2.8497,1.5293;-2.59,-1.0443,.6109;-.8718,-3.3825,2.4041;.784,-2.9581,3.7276;-2.5257,-3.5081,1.0187;-.8372,-4.4602,2.5817;-1.7569,1.9626,3.1147;-1.0344,2.0526,4.3115;-3.0464,2.4996,3.0426;-1.6029,2.667,5.4258;-.0207,1.6489,4.3675;-3.6139,3.1139,4.159;-3.5949,2.4354,2.0998;-2.8932,3.1961,5.3505;-1.0354,2.7375,6.3567;-4.6211,3.5328,4.097;-3.3367,3.6784,6.2251;</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">3aO-</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>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">12 12 12 1 1 1 1 14 12 16 12 12 12 12 1 12 1 12 1 1 1 31 16 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 30.9737634 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">0 0 0 1 1 1 1 2 0 0 0 0 0 0 1 0 1 0 1 1 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 12.9400000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /opt/share/sw/Gaussian/g16/l101.exe)</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Structure from the checkpoint file:  "3aO-_wB97XD_def2svp_SMD-DCM_ener_opt_freq.chk"</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="48">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">1 1 1 1 2 2 3 3 3 8 9 9 11 11 12 12 13 13 14 14 16 16 18 22 22 22 24 24 25 25 26 26 27 27 29 29 31 35 35 36 36 37 37 38 38 40 40 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">2 4 5 8 3 9 6 7 8 22 10 11 12 13 14 15 16 17 18 19 18 20 21 23 24 35 25 26 27 28 29 30 31 32 31 33 34 36 37 38 39 40 41 42 43 42 44 45</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="48">1.5085 1.1099 1.1085 1.4887 1.517 1.3808 1.11 1.109 1.4858 1.6636 1.2665 1.5217 1.4035 1.4024 1.396 1.0913 1.3933 1.0923 1.3957 1.0935 1.3967 1.0937 1.0931 1.5052 1.8202 1.8207 1.4009 1.399 1.3938 1.0926 1.3947 1.0926 1.3964 1.0925 1.3951 1.0926 1.0928 1.4009 1.3987 1.3937 1.0926 1.3949 1.0926 1.3966 1.0925 1.3949 1.0926 1.0928</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="81">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="81">2 2 2 4 4 5 1 1 3 2 2 2 6 6 7 1 1 3 2 2 10 9 9 12 11 11 14 11 11 16 12 12 18 13 13 18 14 14 16 8 8 8 23 23 24 22 22 25 24 24 27 24 24 29 25 25 31 26 26 31 27 27 29 22 22 36 35 35 38 35 35 40 36 36 42 37 37 42 38 38 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 18 18 18 22 22 22 22 22 22 24 24 24 25 25 25 26 26 26 27 27 27 29 29 29 31 31 31 35 35 35 36 36 36 37 37 37 38 38 38 40 40 40 42 42 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">4 5 8 5 8 8 3 9 9 6 7 8 7 8 8 3 22 22 10 11 11 12 13 13 14 15 15 16 17 17 18 19 19 18 20 20 16 21 21 23 24 35 24 35 35 25 26 26 27 28 28 29 30 30 31 32 32 31 33 33 29 34 34 36 37 37 38 39 39 40 41 41 42 43 43 42 44 44 40 45 45</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="81">115.5683 118.721 88.1642 107.3594 113.858 112.3361 90.8527 127.4645 138.4845 116.5173 118.8849 87.9468 107.1458 113.8388 111.5818 92.8658 123.6296 123.51 124.0263 118.7568 117.1924 124.8361 117.3321 117.8304 121.0029 120.2028 118.7793 121.4123 116.9006 121.6862 120.3846 119.6224 119.9919 120.1041 119.9339 119.9618 119.2556 120.3243 120.4186 120.3489 102.7747 102.7197 111.036 110.8767 108.1516 122.4598 117.9027 119.6365 120.0679 119.8937 120.0347 120.2064 119.0377 120.7545 120.0669 119.842 120.0903 119.9606 119.9016 120.1373 120.0597 119.9362 120.0036 122.435 117.905 119.6598 120.069 119.9076 120.0208 120.1891 118.9941 120.8156 120.0502 119.8585 120.0908 119.9627 119.8954 120.1417 120.0677 119.9384 119.9935</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="122">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="122">4 4 5 5 8 8 2 2 4 4 5 5 1 1 1 9 9 9 1 1 3 3 2 2 6 6 7 7 1 1 1 3 3 3 2 2 10 10 9 9 13 13 9 9 12 12 11 11 15 15 11 11 17 17 12 12 19 19 13 13 20 20 8 8 23 23 35 35 8 8 23 23 24 24 22 22 26 26 22 22 25 25 24 24 28 28 24 24 30 30 25 25 32 32 26 26 33 33 22 22 37 37 22 22 36 36 35 35 39 39 35 35 41 41 36 36 43 43 37 37 44 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="122">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 35 35 35 35 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="122">2 2 2 2 2 2 8 8 8 8 8 8 3 3 3 3 3 3 9 9 9 9 8 8 8 8 8 8 22 22 22 22 22 22 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 24 24 24 24 24 24 35 35 35 35 35 35 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 31 31 31 31 31 31 31 31 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 40 42 42 42 42 42 42 42 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="122">3 9 3 9 3 9 3 22 3 22 3 22 6 7 8 6 7 8 10 11 10 11 1 22 1 22 1 22 23 24 35 23 24 35 12 13 12 13 14 15 14 15 16 17 16 17 18 19 18 19 18 20 18 20 16 21 16 21 14 21 14 21 25 26 25 26 25 26 36 37 36 37 36 37 27 28 27 28 29 30 29 30 31 32 31 32 31 33 31 33 29 34 29 34 27 34 27 34 38 39 38 39 40 41 40 41 42 43 42 43 42 44 42 44 40 45 40 45 38 45 38 45</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="122">112.5819 -50.1401 -117.6768 79.6011 -3.0937 -165.8157 3.1623 137.3637 -114.0944 20.107 123.6015 -102.1971 -112.6271 116.7147 3.1 46.5386 -84.1196 162.2656 -10.252 167.8967 -163.6337 14.5151 -3.1448 -137.4277 115.0574 -19.2255 -123.5175 102.1996 -59.3303 64.6746 176.925 61.4958 -174.4993 -62.249 17.6231 -162.82 -164.1018 15.4551 -179.5871 1.8398 0.858 -177.7151 179.2545 -1.0958 -1.1568 178.493 -0.0228 -179.653 178.5702 -1.06 0.6168 -179.5595 -179.0162 0.8076 -0.5424 179.895 179.0864 -0.4762 0.2505 179.8127 -179.5732 -0.011 36.7388 -143.6285 166.7008 -13.6665 -71.4365 108.1962 -39.5902 140.5747 -169.4163 10.7486 68.623 -111.2121 179.1816 -1.5138 -0.4449 178.8597 -179.1443 1.2858 0.4992 -179.0707 0.0897 179.7816 -179.2139 0.478 -0.1975 -179.9323 179.3649 -0.3699 0.2145 179.9298 -179.4766 0.2387 -0.1607 -179.8758 179.5734 -0.1417 -179.4286 1.156 0.4037 -179.0117 179.4218 -0.9812 -0.418 179.179 -0.1082 -179.8439 179.3066 -0.4291 0.1363 179.9286 -179.4533 0.3391 -0.1757 -179.9343 179.5595 -0.1991 0.1617 179.9202 -179.6301 0.1284</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="122">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 1 out of a maximum of 2</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Second derivative matrix not updated -- analytic derivatives used.</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="129">0.00137 0.00186 0.00343 0.00478 0.00522 0.00679 0.00841 0.01295 0.01387 0.01657 0.01807 0.01841 0.01864 0.01866 0.01872 0.01964 0.02168 0.02224 0.02349 0.02383 0.02537 0.02573 0.02575 0.02617 0.02665 0.02674 0.02754 0.02848 0.02859 0.02864 0.02999 0.03028 0.03034 0.03088 0.03090 0.03114 0.04872 0.05393 0.05629 0.05681 0.06252 0.06517 0.06665 0.07796 0.08008 0.08120 0.09005 0.09112 0.10166 0.10716 0.10761 0.10865 0.11114 0.11183 0.11224 0.11484 0.11594 0.11973 0.12115 0.12153 0.12167 0.12261 0.12338 0.12375 0.13152 0.16864 0.17331 0.18027 0.18398 0.18464 0.19048 0.19107 0.19290 0.19390 0.19416 0.19456 0.19509 0.19616 0.20852 0.22344 0.24012 0.24283 0.24570 0.24952 0.28729 0.28765 0.28899 0.29690 0.30360 0.30971 0.31259 0.32286 0.32673 0.33830 0.34132 0.35238 0.36032 0.36148 0.36305 0.36315 0.36326 0.36329 0.36344 0.36474 0.36501 0.36522 0.36552 0.36622 0.36673 0.37348 0.37382 0.42528 0.42680 0.42881 0.43181 0.43252 0.43279 0.48392 0.48741 0.48824 0.48951 0.49018 0.49078 0.49557 0.52237 0.52529 0.52583 0.59520 0.68586</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 76.00 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">0.00041860 0.00000008</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000004 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="251">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="251">2.85056 2.09736 2.09485 2.81315 2.86681 2.60942 2.09751 2.09562 2.80783 3.14379 2.39330 2.87559 2.65230 2.65024 2.63799 2.06219 2.63295 2.06423 2.63755 2.06635 2.63946 2.06683 2.06570 2.84450 3.43969 3.44066 2.64736 2.64370 2.63381 2.06463 2.63565 2.06465 2.63885 2.06460 2.63626 2.06474 2.06507 2.64729 2.64320 2.63364 2.06475 2.63598 2.06469 2.63924 2.06456 2.63607 2.06474 2.06507 2.01705 2.07207 1.53876 1.87377 1.98720 1.96063 1.58568 2.22468 2.41701 2.03361 2.07493 1.53496 1.87005 1.98686 1.94747 1.62081 2.15774 2.15566 2.16467 2.07270 2.04539 2.17880 2.04783 2.05653 2.11190 2.09793 2.07309 2.11904 2.04030 2.12382 2.10111 2.08781 2.09425 2.09621 2.09324 2.09373 2.08140 2.10006 2.10170 2.10048 1.79376 1.79280 1.93794 1.93516 1.88760 2.13733 2.05779 2.08805 2.09558 2.09254 2.09500 2.09800 2.07760 2.10756 2.09556 2.09164 2.09597 2.09371 2.09268 2.09679 2.09544 2.09328 2.09446 2.13689 2.05783 2.08846 2.09560 2.09278 2.09476 2.09769 2.07684 2.10863 2.09527 2.09193 2.09598 2.09374 2.09257 2.09687 2.09558 2.09332 2.09428 1.96492 -0.87511 -2.05385 1.38930 -0.05400 -2.89403 0.05519 2.39745 -1.99132 0.35093 2.15725 -1.78368 -1.96571 2.03706 0.05410 0.81225 -1.46816 2.83207 -0.17893 2.93035 -2.85595 0.25334 -0.05489 -2.39857 2.00813 -0.33555 -2.15579 1.78372 -1.03551 1.12878 3.08792 1.07330 -3.04559 -1.08645 0.30758 -2.84174 -2.86412 0.26974 -3.13439 0.03211 0.01497 -3.10171 3.12858 -0.01912 -0.02019 3.11529 -0.00040 -3.13554 3.11664 -0.01850 0.01076 -3.13390 -3.12442 0.01410 -0.00947 3.13976 3.12565 -0.00831 0.00437 3.13832 -3.13414 -0.00019 0.64121 -2.50679 2.90948 -0.23853 -1.24680 1.88838 -0.69098 2.45349 -2.95687 0.18760 1.19770 -1.94102 3.12731 -0.02642 -0.00777 3.12169 -3.12666 0.02244 0.00871 -3.12537 0.00157 3.13778 -3.12787 0.00834 -0.00345 -3.14041 3.13051 -0.00646 0.00374 3.14037 -3.13246 0.00417 -0.00281 -3.13943 3.13415 -0.00247 -3.13162 0.02018 0.00705 -3.12434 3.13150 -0.01712 -0.00730 3.12726 -0.00189 -3.13887 3.12949 -0.00749 0.00238 3.14035 -3.13205 0.00592 -0.00307 -3.14045 3.13390 -0.00348 0.00282 3.14020 -3.13514 0.00224</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="251">2.85056 2.09735 2.09484 2.81314 2.86681 2.60939 2.09750 2.09561 2.80785 3.14378 2.39329 2.87558 2.65230 2.65023 2.63799 2.06219 2.63295 2.06423 2.63755 2.06635 2.63946 2.06683 2.06570 2.84450 3.43971 3.44065 2.64736 2.64370 2.63380 2.06463 2.63565 2.06465 2.63885 2.06460 2.63626 2.06474 2.06507 2.64729 2.64320 2.63365 2.06475 2.63598 2.06469 2.63924 2.06456 2.63608 2.06473 2.06507 2.01706 2.07210 1.53875 1.87379 1.98716 1.96062 1.58570 2.22467 2.41694 2.03365 2.07492 1.53494 1.87006 1.98684 1.94746 1.62083 2.15771 2.15562 2.16470 2.07267 2.04538 2.17879 2.04783 2.05654 2.11190 2.09792 2.07311 2.11904 2.04031 2.12382 2.10110 2.08781 2.09426 2.09621 2.09324 2.09373 2.08141 2.10005 2.10170 2.10049 1.79375 1.79287 1.93794 1.93514 1.88755 2.13732 2.05780 2.08805 2.09558 2.09253 2.09501 2.09799 2.07761 2.10756 2.09556 2.09164 2.09597 2.09371 2.09268 2.09679 2.09544 2.09328 2.09446 2.13690 2.05782 2.08846 2.09560 2.09278 2.09477 2.09770 2.07685 2.10861 2.09528 2.09192 2.09598 2.09374 2.09257 2.09687 2.09558 2.09332 2.09428 1.96489 -0.87498 -2.05382 1.38949 -0.05399 -2.89386 0.05519 2.39739 -1.99133 0.35087 2.15727 -1.78372 -1.96569 2.03703 0.05410 0.81210 -1.46836 2.83190 -0.17899 2.93022 -2.85578 0.25343 -0.05488 -2.39850 2.00816 -0.33546 -2.15576 1.78381 -1.03559 1.12870 3.08780 1.07316 -3.04573 -1.08663 0.30770 -2.84150 -2.86407 0.26992 -3.13427 0.03217 0.01497 -3.10178 3.12844 -0.01928 -0.02021 3.11525 -0.00034 -3.13553 3.11675 -0.01844 0.01077 -3.13391 -3.12440 0.01411 -0.00954 3.13974 3.12563 -0.00828 0.00442 3.13832 -3.13409 -0.00019 0.64160 -2.50641 2.90987 -0.23814 -1.24647 1.88871 -0.69066 2.45391 -2.95659 0.18797 1.19802 -1.94060 3.12732 -0.02640 -0.00775 3.12171 -3.12667 0.02244 0.00869 -3.12538 0.00156 3.13777 -3.12788 0.00832 -0.00343 -3.14041 3.13051 -0.00647 0.00374 3.14037 -3.13245 0.00417 -0.00281 -3.13943 3.13416 -0.00246 -3.13154 0.02025 0.00704 -3.12436 3.13143 -0.01720 -0.00728 3.12727 -0.00189 -3.13888 3.12950 -0.00749 0.00237 3.14032 -3.13206 0.00590 -0.00306 -3.14044 3.13392 -0.00346 0.00282 3.14020 -3.13513 0.00226</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">0.000017 0.000002 0.001847 0.000419</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 YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-6.386178e-09</scalar>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">def2SVP</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">45</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX=  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121</scalar>
                  </module>
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D2</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0337501787</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">Matrix inversion</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Dichloromethane</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">8.930000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.028346</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1035">0.000000 1.508451 0.000000 2.155221 1.517049 0.000000 1.109877 2.225393 2.917176 0.000000 1.108544 2.260844 2.979082 1.787423 0.000000 2.924972 2.244328 1.109953 3.387507 3.901433 0.000000 2.973362 2.270800 1.108956 3.891278 3.539598 1.785363 0.000000 1.488653 2.085098 1.485838 2.187342 2.167779 2.184678 2.156308 0.000000 2.591550 1.380845 2.710214 2.964990 3.172119 3.139272 3.335564 3.445331 0.000000 3.017360 2.338351 3.813373 3.092900 3.355790 4.266291 4.498239 4.226983 1.266481 0.000000 3.939590 2.498815 3.278506 4.342400 4.588408 3.383940 3.642073 4.440355 1.521699 2.383470 0.000000 4.509582 3.010153 3.167670 5.100873 5.181710 3.147571 3.156976 4.579122 2.593360 3.676292 1.403538 0.000000 5.046175 3.729344 4.617069 5.246757 5.664958 4.597843 5.035895 5.707484 2.498431 2.765393 1.402447 2.403058 0.000000 5.891836 4.396196 4.436116 6.434421 6.577051 4.227512 4.315053 5.891236 3.864132 4.810038 2.436601 1.395965 2.777719 0.000000 4.142518 2.742485 2.491734 4.893859 4.776481 2.605851 2.200166 3.935881 2.838496 4.054443 2.168361 1.091265 3.400435 2.146249 0.000000 6.311639 4.917335 5.565826 6.548789 6.964290 5.395611 5.835191 6.805868 3.801266 4.154195 2.438233 2.784470 1.393297 2.409232 3.875267 0.000000 5.072544 3.969886 5.092508 5.099953 5.615187 5.144688 5.652525 5.968890 2.622780 2.368475 2.132208 3.379228 1.092341 3.869549 4.286171 2.175627 0.000000 6.676017 5.193430 5.497625 7.066761 7.362719 5.246605 5.543832 6.890251 4.344310 5.009986 2.824864 2.422349 2.417513 1.395730 3.401434 1.396743 3.418536 0.000000 6.520321 5.063076 4.818575 7.144428 7.195761 4.561119 4.486944 6.301762 4.747564 5.780584 3.422012 2.157164 3.871098 1.093463 2.461889 3.402925 4.962765 2.160910 0.000000 7.188893 5.858368 6.589672 7.327278 7.821475 6.394368 6.909120 7.776771 4.656675 4.786554 3.424719 3.878166 2.158315 3.402832 4.968944 1.093718 2.512934 2.161710 4.309946 0.000000 7.751578 6.266647 6.483184 8.139007 8.445110 6.165684 6.462611 7.904916 5.437213 6.074715 3.917986 3.413979 3.410486 2.164167 4.301594 2.166080 4.328842 1.093124 2.494255 2.496438 0.000000 2.779723 3.583591 2.775735 2.912352 3.403897 2.904201 3.391236 1.663621 4.852694 5.555000 5.778340 5.867383 6.963300 7.075845 5.229351 8.007511 7.193697 8.062352 7.407980 8.943519 9.027613 0.000000 3.483482 4.147210 3.494681 3.175834 4.307812 3.196912 4.319272 2.750259 5.176263 5.785286 5.999949 6.202483 6.995757 7.305189 5.760107 7.987705 7.153544 8.130247 7.703300 8.829560 9.055939 1.505247 0.000000 3.340719 4.611796 4.170782 3.350681 3.433122 4.581158 4.685348 2.723954 5.861467 6.298539 7.041800 7.290000 8.203887 8.587859 6.643497 9.375374 8.278296 9.552367 8.968801 10.282280 10.565690 1.820203 2.746977 0.000000 3.560211 4.845006 4.526465 3.846901 3.235552 5.198086 4.817805 3.098239 6.100913 6.491663 7.337992 7.561052 8.554330 8.896827 6.843394 9.755238 8.631278 9.914260 9.252686 10.689028 10.943499 2.830704 4.036145 1.400921 0.000000 4.354975 5.684055 5.337045 4.042724 4.471792 5.591328 5.962655 3.933486 6.827311 7.125870 8.040548 8.392256 9.097878 9.671091 7.827597 10.287674 9.071907 10.552526 10.096076 11.131509 11.562497 2.766517 3.036154 1.398985 2.420338 0.000000 4.688035 6.055735 5.880921 4.845164 4.168690 6.573496 6.162380 4.447038 7.231769 7.463975 8.549101 8.852307 9.717781 10.206963 8.157527 10.966028 9.704841 11.193449 10.587568 11.868222 12.237833 4.120800 5.159025 2.421088 1.393751 2.791053 0.000000 3.278307 4.361359 4.007157 3.867262 2.864655 4.821090 4.103465 2.745241 5.637297 6.127824 6.798781 6.917841 8.074729 8.240269 6.137248 9.234056 8.234953 9.313801 8.547439 10.204728 10.329504 2.981222 4.387204 2.163774 1.092555 3.410838 2.158834 0.000000 5.318039 6.746886 6.526299 5.003853 5.187987 6.889854 7.093971 5.065593 7.855394 8.022912 9.160279 9.572868 10.200712 10.889280 8.999797 11.443410 10.100065 11.763486 11.332711 12.269483 12.795319 4.078610 4.423147 2.421936 2.793490 1.394724 2.418210 3.885973 0.000000 4.676056 5.884644 5.491187 4.200062 5.010805 5.535482 6.217452 4.230064 6.954655 7.267599 8.079951 8.441675 9.060936 9.656938 7.948335 10.200312 9.030102 10.476368 10.091981 11.004491 11.455197 2.856954 2.562998 2.152825 3.405327 1.092563 3.883494 4.305764 2.167348 0.000000 5.458192 6.907059 6.755976 5.348798 5.060798 7.310423 7.178721 5.273656 8.034902 8.175982 9.388193 9.778146 10.483278 11.131406 9.145284 11.754708 10.390809 12.056435 11.554925 12.610625 13.105957 4.614506 5.315774 2.795274 2.417172 2.415537 1.396419 3.407618 1.395051 3.410996 0.000000 5.230799 6.525329 6.418316 5.519578 4.533744 7.218897 6.569050 5.068182 7.661994 7.861782 8.976101 9.255533 10.156973 10.608755 8.533442 11.404308 10.148261 11.615736 10.967315 12.313987 12.658234 4.987257 6.136913 3.410551 2.156767 3.883577 1.092542 2.484275 3.408725 4.975988 2.161815 0.000000 6.213046 7.639075 7.447468 5.766663 6.128958 7.726323 8.072349 6.014413 8.688079 8.789041 9.993302 10.456065 10.968780 11.755858 9.928597 12.211815 10.814162 12.579717 12.222552 12.996185 13.605237 4.924227 5.007959 3.411159 3.886096 2.158339 3.409334 4.978557 1.092616 2.498121 2.161146 4.312179 0.000000 6.428061 7.892185 7.805839 6.296906 5.937962 8.389088 8.206225 6.326850 8.978254 9.039455 10.365846 10.791474 11.436443 12.155549 10.164647 12.730603 11.297254 13.067200 12.589955 13.568567 14.124951 5.707189 6.372276 3.888064 3.406774 3.406164 2.160376 4.308791 2.159866 4.315621 1.092790 2.489525 2.490080 0.000000 4.175311 4.597887 3.310926 4.584304 4.717229 3.287331 3.398866 2.723326 5.909043 6.837077 6.532543 6.224035 7.815621 7.265310 5.382365 8.668573 8.258737 8.429813 7.328245 9.678250 9.290016 1.820719 2.744828 2.948397 3.597725 3.887431 4.847560 3.501397 5.067133 4.000571 5.464328 5.571873 5.908743 6.510212 0.000000 4.554441 4.860518 3.555623 5.223242 4.875094 3.806729 3.220752 3.115805 6.193983 7.176501 6.761185 6.293687 8.126501 7.311589 5.312479 8.940215 8.647510 8.585027 7.256495 9.999496 9.422988 2.830815 4.038296 3.571111 3.692385 4.709930 4.882351 3.256974 5.691106 5.070015 5.762384 5.362365 6.632353 6.741505 1.400886 0.000000 5.318832 5.635353 4.293010 5.569239 5.978372 3.934635 4.413037 3.916015 6.852793 7.810013 7.314917 6.921553 8.517089 7.804344 6.140023 9.249176 9.001423 8.932000 7.781297 10.226028 9.705594 2.766799 3.026646 3.914425 4.768466 4.497902 5.908253 4.824419 5.693169 4.322116 6.303661 6.702868 6.360831 7.316579 1.398723 2.420366 0.000000 5.901492 6.056357 4.666125 6.590654 6.219188 4.779014 4.138954 4.457151 7.335441 8.392061 7.718509 7.048604 9.079241 7.894349 6.020358 9.753247 9.701413 9.225879 7.651966 10.826759 9.962683 4.121005 5.159268 4.830623 4.900852 5.850546 5.954372 4.460947 6.757456 6.158828 6.801570 6.342134 7.642380 7.711800 2.420996 1.393665 2.791357 0.000000 4.060949 4.416932 3.314688 4.870019 4.180344 3.873792 2.889001 2.784051 5.753817 6.673238 6.430403 6.043569 7.820786 7.151576 5.049531 8.708020 8.298071 8.420132 7.164051 9.771526 9.305752 2.981179 4.393582 3.448645 3.210441 4.747826 4.392350 2.509567 5.614860 5.288402 5.467592 4.720342 6.639635 6.416948 2.163944 1.092618 3.410940 2.158660 0.000000 6.510571 6.695101 5.250790 6.869394 7.117751 4.882948 5.122352 5.050142 7.900555 8.940796 8.208809 7.615210 9.431441 8.353488 6.762405 10.038163 10.019228 9.550409 8.151881 11.037329 10.231165 4.079015 4.414938 5.090868 5.755809 5.682706 6.821278 5.707027 6.760328 5.561281 7.266504 7.509786 7.409242 8.219791 2.421652 2.793421 1.394902 2.418400 3.885984 0.000000 5.457038 5.818696 4.604559 5.495474 6.215080 4.086288 4.947888 4.202600 6.946879 7.826084 7.423057 7.156228 8.520281 8.021301 6.503874 9.258096 8.933315 9.035292 8.083320 10.173619 9.805850 2.856244 2.546723 4.043191 5.136646 4.351106 6.232806 5.359877 5.604652 3.915998 6.430869 7.135456 6.134938 7.442220 2.152137 3.405022 1.092586 3.883820 4.305390 2.168171 0.000000 6.756908 6.876794 5.407965 7.307247 7.220091 5.246532 5.007240 5.269553 8.114854 9.201108 8.392332 7.674236 9.690906 8.396830 6.709371 10.274927 10.341417 9.690227 8.091734 11.321143 10.355219 4.614747 5.311578 5.469169 5.810231 6.267070 6.840235 5.556592 7.232407 6.366850 7.486354 7.350507 7.990390 8.397167 2.794945 2.417075 2.415627 1.396626 3.407572 1.394949 3.411485 0.000000 6.450631 6.543175 5.224244 7.247402 6.637640 5.470461 4.519214 5.086072 7.789910 8.849396 8.131891 7.385927 9.511519 8.187363 6.313404 10.150090 10.169012 9.557825 7.869457 11.238704 10.264930 4.987465 6.139159 5.543542 5.365012 6.631604 6.320378 4.778570 7.425278 7.052165 7.287276 6.531645 8.350046 8.130008 3.410551 2.156846 3.883864 1.092518 2.484248 3.408845 4.976302 2.161986 0.000000 7.421577 7.571649 6.134178 7.694218 8.087901 5.631610 6.054984 5.992763 8.719455 9.760169 8.947102 8.328877 10.104061 8.963390 7.534990 10.633980 10.704155 10.110611 8.719346 11.598272 10.725984 4.924626 4.997234 5.943114 6.709281 6.364634 7.725069 6.739065 7.428448 6.101457 8.046402 8.454789 7.964995 8.972292 3.410856 3.886025 2.158428 3.409546 4.978570 1.092611 2.499206 2.161097 4.312321 0.000000 7.806150 7.858706 6.374987 8.384680 8.249589 6.189528 5.882445 6.322315 9.065862 10.184719 9.248125 8.427216 10.535349 9.037656 7.452041 11.032478 11.239891 10.347637 8.621045 12.078948 10.938725 5.707429 6.367783 6.515851 6.792902 7.278327 7.755065 6.511463 8.183541 7.374289 8.398336 8.201283 8.911235 9.260590 3.887731 3.406721 3.406196 2.160582 4.308797 2.159663 4.316191 1.092786 2.489761 2.489879 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2934896 0.1085585 0.0875013</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <scalar dataType="xsd:string" dictRef="g:basis">NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">One-electron integrals computed using PRISM.</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <scalar dataType="xsd:string" dictRef="g:basis">Precomputing XC quadrature grid using</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NSgBfM=   482   479   480   482   482 MxSgAt=    45 MxSgA2=    45.</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">open</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.24312969315</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1395.24312969</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="ssquared">
                        <list cmlx:templateRef="ssquared">
                           <scalar dataType="xsd:double" dictRef="g:ssquared">-0.0000</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.382930692409e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.876444599781e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.800987216176e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NGot=  8589934592 LenX=  8589443485 LenY=  8589203875</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    45.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     46 centers per pass.</scalar>
                  </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">Minotr:  UHF open shell wavefunction.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=111111111111111111111111111111111111111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=   8.9300, EpsInf=   2.0283)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Direct CPHF calculation.</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">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">13726 words used for storage of precomputed grid.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">MDV=    8589934592 using IRadAn=       1.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solving linear equations simultaneously, MaxMat=     384.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FoF2E skips out because all densities are zero.</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">FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=T KAlg= 0 I1Cent=           0 FoldK=F</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IRaf=         1 NMat=     135 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">There are   138 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">135 vectors produced by pass  0 Test12= 6.99D-14 1.00D-09 XBig12= 2.93D+02 3.68D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form   135 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">135 vectors produced by pass  1 Test12= 6.99D-14 1.00D-09 XBig12= 2.81D+01 4.98D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">135 vectors produced by pass  2 Test12= 6.99D-14 1.00D-09 XBig12= 5.27D-01 7.44D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">135 vectors produced by pass  3 Test12= 6.99D-14 1.00D-09 XBig12= 6.24D-03 5.01D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">135 vectors produced by pass  4 Test12= 6.99D-14 1.00D-09 XBig12= 5.89D-05 4.02D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">135 vectors produced by pass  5 Test12= 6.99D-14 1.00D-09 XBig12= 3.94D-07 4.00D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">129 vectors produced by pass  6 Test12= 6.99D-14 1.00D-09 XBig12= 2.56D-09 3.41D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">48 vectors produced by pass  7 Test12= 6.99D-14 1.00D-09 XBig12= 1.29D-11 2.18D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  8 Test12= 6.99D-14 1.00D-09 XBig12= 6.31D-14 1.27D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass  9 Test12= 6.99D-14 1.00D-09 XBig12= 2.42D-16 1.05D-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   991 with   138 vectors.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FullF1:  Do perturbations      1 to       3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      356.08 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.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">313.040 15.230 408.599 -29.751 -0.748 346.611</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">267.890 -2.949 311.581 -6.046 6.440 301.074</array>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="45">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</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="45">C C C H H H H N C O C C C C H C H C H H H P O C C C C H C H C H H H C C C C H C H C H H H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="45">13 13 13 1 1 1 1 14 13 17 13 13 13 13 1 13 1 13 1 1 1 31 17 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="45">0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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:coupling" size="45">0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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:coupling" size="45">0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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:coupling" size="45">0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="45">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="45">0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="45">-0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="45">-0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="45">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="45">0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="45">-0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="45">-0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.anisospin">
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.216 0.8729 0.4376 0.6234 -0.2216 0.7498 0.7515 0.4347 -0.4963</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7092 -0.0355 0.7041 -0.5712 0.5565 0.6034 0.4132 0.8301 -0.3745</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">2</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8234 -0.5603 -0.0902 0.543 0.7318 0.4119 -0.1648 -0.3881 0.9068</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">3</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6483 0.0224 0.761 0.6538 0.4959 -0.5716 -0.3902 0.8681 0.3069</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5787 -0.4629 0.6715 -0.0619 0.7961 0.602 0.8132 0.3899 -0.432</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">5</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7338 -0.6594 0.1636 -0.3688 -0.1844 0.911 0.5706 0.7288 0.3785</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">6</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0552 0.1203 0.9912 0.9982 0.0187 -0.0578 -0.0255 0.9926 -0.119</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">7</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4961 0.0551 0.8665 0.7885 0.3893 -0.4762 -0.3636 0.9195 0.1497</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">8</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1368 0.9788 0.1528 0.7929 0.2006 -0.5754 0.5939 -0.0424 0.8034</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">9</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4056 0.4289 0.8072 -0.4894 0.644 -0.5881 0.772 0.6335 0.0513</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 -0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 -0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 -0.0 -0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">10</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4104 0.0816 0.9082 0.9106 0.0892 0.4035 -0.0481 0.9927 -0.111</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">11</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9581 -0.0464 0.2827 0.093 0.9837 -0.1537 -0.271 0.1735 0.9468</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">12</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0453 0.9749 0.218 0.859 -0.0734 0.5067 -0.5099 -0.2102 0.8341</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">13</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.819 -0.4491 0.3571 0.4948 0.8679 -0.0435 -0.2904 0.2123 0.933</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">14</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0033 0.9627 0.2704 0.8823 -0.1301 0.4524 -0.4707 -0.2371 0.8498</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">15</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9369 -0.0752 0.3413 0.1722 0.9491 -0.2638 -0.3041 0.3059 0.9022</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">16</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3482 0.4988 0.7937 0.8196 0.573 -5.0E-4 -0.455 0.6503 -0.6083</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">17</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4993 0.3496 0.7928 0.8605 0.0927 0.501 0.1017 0.9323 -0.3471</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">18</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7675 0.0615 0.6381 -0.4885 -0.5885 0.6443 -0.4151 0.8062 0.4216</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">19</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-5.0E-4 -0.5972 0.8021 0.9654 0.2089 0.1561 -0.2608 0.7744 0.5764</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">20</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1869 0.9713 -0.1473 0.8648 -0.0916 0.4936 -0.466 0.2196 0.8571</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">21</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2529 0.7584 0.6007 0.8716 0.0909 -0.4817 -0.42 0.6454 -0.638</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">22</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">P</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">31</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2442 0.2808 0.9282 0.0568 0.9514 -0.3028 0.9681 -0.1267 -0.2163</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 -0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 -0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 -0.0 -0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0272 0.984 -0.176 -0.5752 0.1285 0.8078 0.8175 0.1232 0.5625</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">24</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.576 0.0127 0.8173 0.5437 0.7526 0.3715 -0.6104 0.6584 -0.4404</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">25</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5346 0.3875 0.751 -0.0573 0.87 -0.4898 0.8431 0.3049 0.4429</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">26</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1954 -0.3024 0.9329 0.3859 0.8982 0.2103 0.9016 -0.319 -0.2922</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">27</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5417 0.8101 -0.2244 -0.5832 -0.17 0.7943 0.6053 0.5611 0.5646</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">28</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5223 -0.4674 0.7133 0.7943 -0.0377 -0.6063 0.3103 0.8832 0.3515</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">29</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3429 0.9187 0.196 -0.6962 0.1084 0.7096 0.6306 -0.3798 0.6768</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2214 -0.0959 0.9705 0.9711 -0.1131 0.2104 0.0896 0.9889 0.1182</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">31</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3071 0.748 0.5884 -0.6797 -0.2603 0.6858 0.6661 -0.6105 0.4284</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">32</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4062 0.8198 -0.4037 -0.641 0.0593 0.7653 0.6513 0.5696 0.5014</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">33</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8676 -0.4374 -0.2367 0.4729 0.8728 0.1206 0.1538 -0.2165 0.9641</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">34</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.726 0.5449 -0.4194 0.556 -0.1064 0.8243 -0.4046 0.8317 0.3802</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">35</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5811 0.7875 0.2052 0.779 0.6112 -0.1396 0.2354 -0.0787 0.9687</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">36</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7944 -0.2714 0.5434 0.4278 0.8851 -0.1832 -0.4313 0.378 0.8192</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">37</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7009 0.0085 0.7132 0.6382 0.4389 -0.6325 -0.3184 0.8985 0.3022</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">38</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3378 -0.0086 0.9412 0.3952 0.9088 -0.1336 0.8543 -0.417 -0.3104</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">39</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2754 0.923 0.2688 0.655 0.3848 -0.6503 0.7037 0.003 0.7105</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">40</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3803 0.4718 0.7955 0.3613 0.8675 -0.3418 0.8514 -0.1575 0.5004</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">41</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5492 0.3488 0.7594 0.741 -0.2168 0.6355 0.3863 0.9118 -0.1394</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">42</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7501 -0.183 0.6355 -0.5576 0.3416 0.7566 0.3555 0.9219 -0.1542</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">43</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4623 0.8726 -0.1578 0.1626 0.0915 0.9824 0.8717 -0.4798 -0.0996</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">44</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /opt/share/sw/Gaussian/g16/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT16692.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Oct 22 16:22:53 2025</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="90">-10.30166 -10.30099 -10.30014 -10.29962 -10.29945 -10.29910 -10.29770 -10.29718 -10.29706 -10.29669 -10.29660 -10.29620 -10.29607 -10.29327 -10.28331 -10.28248 -10.28208 -10.27915 -10.27411 -10.27224 -10.21860 -6.72454 -4.87690 -4.87624 -4.87590 -1.03883 -1.01206 -0.99507 -0.94703 -0.94551 -0.92611 -0.85048 -0.83371 -0.83316 -0.83181 -0.82307 -0.81393 -0.79076 -0.74563 -0.71943 -0.69106 -0.68628 -0.68422 -0.68049 -0.66917 -0.64816 -0.61925 -0.60354 -0.59266 -0.58668 -0.56076 -0.53890 -0.53473 -0.53432 -0.52981 -0.52709 -0.51709 -0.51086 -0.50885 -0.50042 -0.49814 -0.49093 -0.48073 -0.47073 -0.46191 -0.45813 -0.45418 -0.44937 -0.44739 -0.44514 -0.42743 -0.41810 -0.41733 -0.41438 -0.41236 -0.40756 -0.39389 -0.38702 -0.36802 -0.35083 -0.33944 -0.33430 -0.33062 -0.32639 -0.32139 -0.31392 -0.30160 -0.29678 -0.25539 -0.20150</array>
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                     <array dataType="xsd:double" dictRef="g:betaocc" size="95">-77.28212 -19.17914 -19.12954 -14.41999 -10.30362 -10.30166 -10.30099 -10.30014 -10.29962 -10.29945 -10.29910 -10.29770 -10.29718 -10.29706 -10.29669 -10.29660 -10.29620 -10.29607 -10.29327 -10.28331 -10.28248 -10.28208 -10.27915 -10.27411 -10.27224 -10.21860 -6.72454 -4.87690 -4.87624 -4.87590 -1.03883 -1.01206 -0.99507 -0.94703 -0.94551 -0.92611 -0.85048 -0.83371 -0.83316 -0.83181 -0.82307 -0.81393 -0.79076 -0.74563 -0.71943 -0.69106 -0.68628 -0.68422 -0.68049 -0.66917 -0.64816 -0.61925 -0.60354 -0.59266 -0.58668 -0.56076 -0.53890 -0.53473 -0.53432 -0.52981 -0.52709 -0.51709 -0.51086 -0.50885 -0.50042 -0.49814 -0.49093 -0.48073 -0.47073 -0.46191 -0.45813 -0.45418 -0.44937 -0.44739 -0.44514 -0.42743 -0.41810 -0.41733 -0.41438 -0.41236 -0.40756 -0.39389 -0.38702 -0.36802 -0.35083 -0.33944 -0.33430 -0.33062 -0.32639 -0.32139 -0.31392 -0.30160 -0.29678 -0.25539 -0.20150</array>
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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.97969052e+00 -5.21557401e+00 2.01850133e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.13039913e+02 1.52301304e+01 4.08599322e+02 -2.97513273e+01 -7.47965149e-01 3.46611054e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-6.4818 -0.0016 -0.0014 -0.0005 3.7043 7.5752 16.3743 24.8713 32.0645</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="129">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="129">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="129">15.8496 24.8213 31.8015 38.1098 39.5168 49.7399 63.8846 79.0845 110.0728 134.9246 162.8248 165.4405 186.5322 217.3614 227.5795 238.9490 248.6036 259.3305 304.3605 325.2135 353.2221 385.3959 417.9332 420.1620 424.3086 428.1984 458.9971 464.8421 476.8728 530.2900 561.6820 592.5850 631.0354 631.7169 634.1015 645.9767 702.3818 707.1965 726.6759 727.2859 730.5675 731.7655 742.6138 781.9422 791.4063 822.2841 884.4385 886.5378 890.6747 896.7764 961.0480 969.3971 971.5407 977.6530 979.5254 1016.9043 1018.3259 1018.7636 1025.0251 1029.4077 1032.4064 1041.4716 1050.5307 1051.0052 1051.5950 1053.4286 1055.5775 1056.2234 1087.7385 1096.1878 1099.8437 1100.3710 1105.7528 1128.2995 1139.2516 1148.1835 1155.9577 1166.4041 1166.6864 1166.9936 1179.8471 1184.4048 1186.7561 1193.0561 1220.1594 1248.8730 1287.1182 1313.4750 1316.7597 1319.9356 1321.1035 1363.1209 1366.7239 1367.4898 1476.9760 1477.8510 1479.0167 1479.3615 1493.4099 1506.7188 1522.2575 1524.1230 1525.0922 1654.5846 1664.0894 1666.7801 1682.5075 1683.2508 1684.3693 1708.0635 2960.5650 2972.9720 3000.0382 3008.8631 3189.9477 3198.3613 3201.8066 3202.6033 3209.7227 3210.3745 3212.2736 3215.7982 3216.7435 3221.8759 3222.0787 3222.5904 3225.7555 3227.0883 3227.8770</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="129">5.7381 5.1013 3.9569 4.2801 5.3513 5.3666 4.4166 5.7328 6.0970 3.2104 5.0393 5.7940 5.5595 4.3931 4.1794 3.3749 5.1073 4.1569 7.3578 5.4873 4.7188 6.3020 2.8263 3.8066 3.6806 3.1220 4.0016 4.9283 4.2055 4.1970 7.2138 5.9404 6.3741 6.3585 6.3763 6.3130 4.3203 5.3130 3.0850 2.2127 1.4803 1.6386 5.3776 1.9294 1.9501 2.5843 1.2498 1.2488 1.2505 5.2072 2.1023 2.1786 1.3989 1.3805 1.3331 4.7406 6.0399 6.0099 1.4129 1.3900 1.3813 1.3867 1.6236 1.3842 1.3836 1.8109 2.0868 2.2026 1.4257 1.8310 1.6404 1.9592 2.4412 1.3291 2.2398 2.8478 1.1691 1.0944 1.0908 1.3229 1.5968 1.1973 1.2034 2.5747 4.3704 8.1007 1.5872 1.4546 1.4304 1.5983 1.4241 5.6384 6.7871 5.9519 2.3463 2.1839 1.1875 2.3115 1.9483 1.9199 2.3763 2.3640 2.5760 6.7531 6.3053 6.3397 6.3096 6.2825 6.4650 10.3336 1.0542 1.0575 1.1106 1.1088 1.0865 1.0914 1.0869 1.0869 1.0898 1.0899 1.0965 1.0938 1.0939 1.0973 1.0943 1.0972 1.0958 1.1013 1.1013</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="129">0.0008 0.0019 0.0024 0.0037 0.0049 0.0078 0.0106 0.0211 0.0435 0.0344 0.0787 0.0934 0.1140 0.1223 0.1275 0.1135 0.1860 0.1647 0.4016 0.3419 0.3469 0.5515 0.2909 0.3959 0.3904 0.3373 0.4967 0.6274 0.5635 0.6954 1.3409 1.2291 1.4955 1.4950 1.5105 1.5521 1.2558 1.5656 0.9598 0.6896 0.4655 0.5170 1.7473 0.6951 0.7196 1.0295 0.5760 0.5783 0.5845 2.4673 1.1440 1.2062 0.7779 0.7774 0.7536 2.8883 3.6903 3.6751 0.8746 0.8678 0.8674 0.8862 1.0557 0.9009 0.9015 1.1840 1.3700 1.4478 0.9939 1.2963 1.1691 1.3977 1.7586 0.9969 1.7128 2.2120 0.9204 0.8772 0.8748 1.0615 1.3096 0.9895 0.9986 2.1593 3.8336 7.4441 1.5492 1.4785 1.4613 1.6407 1.4645 6.1727 7.4696 6.5577 3.0156 2.8102 1.5304 2.9805 2.5602 2.5680 3.2444 3.2355 3.5302 10.8927 10.2874 10.3771 10.5236 10.4876 10.8067 17.7628 5.4442 5.5069 5.8893 5.9144 6.5137 6.5782 6.5648 6.5679 6.6152 6.6182 6.6661 6.6647 6.6687 6.7112 6.6938 6.7136 6.7183 6.7575 6.7606</array>
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      </module>
   </module>
</module>
