<?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-N6012</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">ZW519</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">J-TS-cyclohexadiene-O-2-fo_tight_redo</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.02</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Jun-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">29</scalar>
               </parameter>
               <parameter dictRef="cc:natoms">
                  <scalar dataType="xsd:integer">29</scalar>
               </parameter>
               <parameter dictRef="cc:betae">
                  <scalar dataType="xsd:integer">48</scalar>
               </parameter>
               <parameter dictRef="cc:alphae">
                  <scalar dataType="xsd:integer">48</scalar>
               </parameter>
               <parameter dictRef="cc:basiscount">
                  <scalar dataType="xsd:integer">262</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:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">81</scalar>
               </parameter>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">81</scalar>
               </parameter>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">81</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H16O)]</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H16O)]</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H16O)]</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">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(calcall,ts,noeigen,tight)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">uwb97xd</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">guess=(mix,always)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">def2svpInt=UltraFine</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol" formalCharge="0" id="zmat" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C" id="a1" x3="1.01669" y3="-0.11315" z3="-0.10602"/>
                  <atom elementType="C" id="a2" x3="1.27592" y3="-0.47523" z3="1.35671"/>
                  <atom elementType="C" id="a3" x3="2.28242" y3="-0.99023" z3="0.41074"/>
                  <atom elementType="C" id="a4" x3="3.54236" y3="-0.21115" z3="0.11315"/>
                  <atom elementType="C" id="a5" x3="3.07441" y3="1.24732" z3="-0.09972"/>
                  <atom elementType="C" id="a6" x3="1.65142" y3="1.1406" z3="-0.68555"/>
                  <atom elementType="C" id="a7" x3="1.39573" y3="-1.47683" z3="-0.66073"/>
                  <atom elementType="H" id="a8" x3="0.54198" y3="-1.17852" z3="1.77314"/>
                  <atom elementType="H" id="a9" x3="1.57278" y3="0.32178" z3="2.04583"/>
                  <atom elementType="H" id="a10" x3="4.28361" y3="-0.2986" z3="0.92159"/>
                  <atom elementType="H" id="a11" x3="4.00784" y3="-0.61378" z3="-0.79949"/>
                  <atom elementType="H" id="a12" x3="3.75977" y3="1.8253" z3="-0.73763"/>
                  <atom elementType="H" id="a13" x3="3.03935" y3="1.76961" z3="0.8694"/>
                  <atom elementType="H" id="a14" x3="1.03668" y3="2.02599" z3="-0.47066"/>
                  <atom elementType="H" id="a15" x3="1.67964" y3="1.03975" z3="-1.78192"/>
                  <atom elementType="H" id="a16" x3="1.80407" y3="-1.52319" z3="-1.67582"/>
                  <atom elementType="H" id="a17" x3="0.65983" y3="-2.26425" z3="-0.42741"/>
                  <atom elementType="C" id="a18" x3="-1.05493" y3="0.01797" z3="-0.19559"/>
                  <atom elementType="C" id="a19" x3="-1.49933" y3="1.22334" z3="0.17555"/>
                  <atom elementType="C" id="a20" x3="-1.74612" y3="-1.07995" z3="-0.52054"/>
                  <atom elementType="C" id="a21" x3="-2.97071" y3="1.30884" z3="-0.15728"/>
                  <atom elementType="H" id="a22" x3="-1.03109" y3="1.86466" z3="0.92763"/>
                  <atom elementType="H" id="a23" x3="-1.48978" y3="-1.77067" z3="-1.32713"/>
                  <atom elementType="H" id="a24" x3="-3.13122" y3="1.33187" z3="-1.25242"/>
                  <atom elementType="H" id="a25" x3="-3.44916" y3="2.19263" z3="0.28666"/>
                  <atom elementType="C" id="a26" x3="-3.16004" y3="-1.08848" z3="0.04749"/>
                  <atom elementType="H" id="a27" x3="-3.81137" y3="-1.51949" z3="-0.73935"/>
                  <atom elementType="H" id="a28" x3="-3.27026" y3="-1.72295" z3="0.94383"/>
                  <atom elementType="O" id="a29" x3="-3.6312" y3="0.18769" z3="0.4218"/>
               </atomArray>
               <bondArray/>
               <formula concise="C12H16O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">160.1278</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
            <formula convention="iupac:inchi" inline="InChI=1/12C.O.16H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;26;29;8;9;10;11;12;13;14;15;16;17;22;23;24;25;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0167,-.1132,-.106;1.2759,-.4752,1.3567;2.2824,-.9902,.4107;3.5424,-.2112,.1132;3.0744,1.2473,-.0997;1.6514,1.1406,-.6855;1.3957,-1.4768,-.6607;.542,-1.1785,1.7731;1.5728,.3218,2.0458;4.2836,-.2986,.9216;4.0078,-.6138,-.7995;3.7598,1.8253,-.7376;3.0394,1.7696,.8694;1.0367,2.026,-.4707;1.6796,1.0397,-1.7819;1.8041,-1.5232,-1.6758;.6598,-2.2643,-.4274;-1.0549,.018,-.1956;-1.4993,1.2233,.1756;-1.7461,-1.0799,-.5205;-2.9707,1.3088,-.1573;-1.0311,1.8647,.9276;-1.4898,-1.7707,-1.3271;-3.1312,1.3319,-1.2524;-3.4492,2.1926,.2867;-3.16,-1.0885,.0475;-3.8114,-1.5195,-.7393;-3.2703,-1.7229,.9438;-3.6312,.1877,.4218;</scalar>
</formula>
</molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">/u/local/apps/gaussian/G16_C02/g16_avx2/g16</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9545143.1.houk_pod_xgold.q/Gau-19957.inp" -scrdir="/work/9545143.1.houk_pod_xgold.q/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nproc=12</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=24GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/5=1,7=10,10=4,11=1,18=20,26=4,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,75=-5,116=2,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/13=-1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/5=1,7=10,10=4,11=1,18=20,26=4/3(3)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,9=1,25=1,44=-1/16</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=110/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,75=-5,116=2,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/13=-1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/5=1,7=10,10=4,11=1,18=20,26=4/3(-8)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,9=1,25=1,44=-1/16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">J-TS-cyclohexadiene-O-2-fo_tight_redo</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom" dataType="xsd:integer" dictRef="x:x" size="29">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</array>
                     <array cmlx:templateRef="iatwgt" dataType="xsd:integer" dictRef="x:x" size="29">12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 12 12 12 12 1 1 1 1 12 1 1 16</array>
                     <array cmlx:templateRef="atmwgt" dataType="xsd:double" dictRef="x:x" size="29">12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146</array>
                     <array cmlx:templateRef="nucspn" dataType="xsd:integer" dictRef="x:x" size="29">0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 1 1 1 0 1 1 0</array>
                     <array cmlx:templateRef="atzeff" dataType="xsd:double" dictRef="x:x" size="29">-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 /u/local/apps/gaussian/G16_C02/g16_avx2/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="32">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 1 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 18 18 19 19 20 20 21 21 21 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">2 3 6 7 18 3 8 9 4 7 5 10 11 6 12 13 14 15 16 17 19 20 21 22 23 26 24 25 29 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.529 1.6243 1.5201 1.5202 2.0777 1.4742 1.0985 1.0946 1.511 1.4735 1.5464 1.1003 1.1008 1.5426 1.1003 1.1015 1.0991 1.1014 1.0951 1.1027 1.3372 1.3374 1.511 1.0937 1.0924 1.5238 1.1071 1.0987 1.4243 1.1087 1.1037 1.4109</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="62">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">2 2 2 3 3 6 6 7 1 1 3 3 8 1 2 2 4 3 3 3 5 5 10 4 4 4 6 6 12 1 1 1 5 5 14 1 1 3 3 16 1 1 19 18 18 21 18 18 23 19 19 19 24 24 25 20 20 20 27 27 28 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 26 26 26 26 26 26 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">6 7 18 6 18 7 18 18 8 9 8 9 9 4 4 7 7 5 10 11 10 11 11 6 12 13 12 13 13 5 14 15 14 15 15 16 17 16 17 17 19 20 20 21 22 22 23 26 26 24 25 29 25 29 29 27 28 29 28 29 29 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="62">119.2912 95.4155 103.0165 103.9614 145.5638 119.7782 110.3563 106.8271 113.6403 118.4121 118.41 118.2408 114.1226 107.9814 121.0373 99.8537 121.9289 105.1337 112.0905 109.1056 112.3309 111.0268 107.1707 105.4369 112.7513 109.6167 113.0012 109.7306 106.3102 107.3058 110.8753 108.3429 112.7045 111.147 106.4221 117.9804 113.3872 117.6214 118.9173 114.5027 112.1034 118.2912 129.4685 108.2694 125.2497 122.3579 125.2517 113.1763 119.3035 111.1162 112.369 108.5106 108.6531 110.5697 105.4849 106.424 113.4923 113.8091 107.1111 110.1053 105.7334 116.6969</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="95">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="95">6 6 7 7 18 18 6 18 2 2 2 3 3 3 7 7 7 18 18 18 2 2 6 6 18 18 2 2 3 3 6 6 7 7 8 8 9 9 1 1 1 2 2 2 7 7 7 2 2 4 4 3 3 3 10 10 10 11 11 11 4 4 4 12 12 12 13 13 13 1 1 20 20 1 1 19 19 18 18 18 22 22 22 18 18 18 23 23 23 19 24 25 20 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="95">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="95">2 2 2 2 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 18 18 18 18 18 18 18 18 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 19 19 19 19 20 20 20 20 21 21 21 21 21 21 26 26 26 26 26 26 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="95">8 9 8 9 8 9 4 4 5 14 15 5 14 15 5 14 15 5 14 15 16 17 16 17 16 17 19 20 19 20 19 20 19 20 4 7 4 7 5 10 11 5 10 11 5 10 11 16 17 16 17 6 12 13 6 12 13 6 12 13 1 14 15 1 14 15 1 14 15 21 22 21 22 23 26 23 26 24 25 29 24 25 29 27 28 29 27 28 29 26 26 26 21 21 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="95">160.9917 22.9165 -70.3126 151.6123 38.3725 -99.7026 0.22 -174.964 38.8064 -84.6641 158.8989 -19.3708 -142.8413 100.7217 -77.6594 158.8701 42.4331 157.7266 34.2561 -82.1809 -151.037 71.1097 -22.6879 -160.5412 103.5941 -34.2592 84.8859 -91.2623 131.484 -44.6642 -43.5305 140.3213 -175.2615 8.5903 -161.9636 61.0663 -17.0816 -154.0516 18.7487 141.0624 -100.3978 -45.244 77.0698 -164.3904 82.3678 -155.3185 -36.7787 154.0341 -60.4968 17.5784 163.0475 -30.7587 -154.4956 87.2907 -152.9168 83.3464 -34.8674 87.0952 -36.6416 -154.8554 31.6771 154.0174 -86.6138 155.2556 -82.4041 36.9647 -86.2958 36.0446 155.4134 169.8577 -32.7038 -14.5369 142.9017 -44.1914 153.1526 140.433 -22.223 -68.7847 169.2306 52.9835 132.9877 11.0031 -105.244 140.86 -101.5858 19.4089 -22.9296 94.6246 -144.3807 -57.0686 65.0334 -177.6794 20.0884 -99.2927 145.3263</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="95">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="l301.basis" dictRef="g:primbasis">
                  <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>
                  <list cmlx:templateRef="symmadaptcart">
                     <array dataType="xsd:integer" dictRef="cc:adapted" size="1">275</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <list cmlx:templateRef="symmadapt">
                     <array dataType="xsd:integer" dictRef="cc:adapted" size="1">262</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="g:primbasis">437</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">275</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener">798.0259662022</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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>
                     <scalar dataType="xsd:string" dictRef="g:basis">One-electron integral symmetry used in STVInt</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">saddle point</scalar>
                     <array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="9">Step number 2 out of a maximum of 174</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="81">-0.02035 0.00213 0.00249 0.00266 0.00477 0.00616 0.00839 0.00955 0.01109 0.01698 0.01879 0.01912 0.02057 0.02639 0.02746 0.03002 0.03234 0.03348 0.03518 0.03642 0.03891 0.03922 0.04070 0.04551 0.05101 0.05513 0.05561 0.05716 0.05842 0.05989 0.06115 0.06266 0.06459 0.06685 0.07047 0.07515 0.08153 0.08988 0.09412 0.09655 0.09897 0.10377 0.10739 0.11138 0.11492 0.12944 0.14311 0.14853 0.15306 0.18372 0.20348 0.21814 0.22089 0.23587 0.24180 0.25778 0.26681 0.28067 0.28638 0.29113 0.30928 0.31727 0.32003 0.32622 0.33659 0.33816 0.33895 0.34010 0.34132 0.34352 0.34491 0.34570 0.34745 0.35200 0.35510 0.35754 0.35968 0.36091 0.36368 0.56848 0.58122</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda0">2.336672522e-15</scalar>
                        <scalar dataType="xsd:double" dictRef="g:lambda">0.00000000e+00</scalar>
                     </list>
                     <list cmlx:templateRef="nolinear">
                        <scalar dataType="xsd:string" dictRef="g:linear">Linear search</scalar>
                     </list>
                     <list cmlx:templateRef="iteration">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="1">0.00000085</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="1">0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="189">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="189">2.88942 3.06949 2.87252 2.87276 3.92641 2.78575 2.07585 2.06857 2.85528 2.78443 2.92231 2.07927 2.08015 2.91501 2.07932 2.08146 2.07699 2.08126 2.06948 2.08386 2.52698 2.52741 2.85534 2.06677 2.06438 2.87953 2.09208 2.07619 2.69148 2.09506 2.08567 2.66625 2.08203 1.66532 1.79796 1.81447 2.54057 2.09052 1.92608 1.86450 1.98340 2.06668 2.06665 2.06369 1.99182 1.88464 2.11250 1.74278 2.12806 1.83493 1.95635 1.90425 1.96054 1.93778 1.87048 1.84022 1.96788 1.91317 1.97224 1.91516 1.85546 1.87284 1.93515 1.89094 1.96706 1.93988 1.85741 2.05914 1.97900 2.05288 2.07549 1.99845 1.95655 2.06460 2.25965 1.88966 2.18601 2.13555 2.18605 1.97531 2.08224 1.93935 1.96121 1.89386 1.89635 1.92981 1.84106 1.85744 1.98082 1.98634 1.86944 1.92170 1.84540 2.03674 2.80983 0.39996 -1.22719 2.64613 0.66974 -1.74013 0.00385 -3.05365 0.67730 -1.47766 2.77331 -0.33809 -2.49305 1.75792 -1.35542 2.77280 0.74059 2.75282 0.59786 -1.43435 -2.63609 1.24109 -0.39596 -2.80198 1.80808 -0.59794 1.48152 -1.59279 2.29478 -0.77953 -0.75976 2.44911 -3.05890 0.14997 -2.82679 1.06581 -0.29812 -2.68871 0.32722 2.46199 -1.75228 -0.78967 1.34510 -2.86917 1.43759 -2.71082 -0.64191 2.68840 -1.05589 0.30679 2.84569 -0.53683 -2.69644 1.52352 -2.66889 1.45468 -0.60854 1.52011 -0.63950 -2.70272 0.55286 2.68811 -1.51170 2.70971 -1.43822 0.64515 -1.50615 0.62910 2.71247 2.96463 -0.57073 -0.25372 2.49411 -0.77130 2.67298 2.45106 -0.38784 -1.20052 2.95363 0.92474 2.32107 0.19203 -1.83686 2.45842 -1.77306 0.33870 -0.40027 1.65144 -2.51999 -0.99607 1.13501 -3.10113 0.35067 -1.73292 2.53648</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="189">2.88942 3.06949 2.87252 2.87276 3.92641 2.78575 2.07585 2.06857 2.85528 2.78443 2.92231 2.07927 2.08015 2.91501 2.07932 2.08146 2.07699 2.08126 2.06948 2.08386 2.52698 2.52741 2.85534 2.06677 2.06438 2.87953 2.09208 2.07619 2.69148 2.09506 2.08567 2.66625 2.08203 1.66532 1.79796 1.81447 2.54057 2.09052 1.92608 1.86450 1.98340 2.06668 2.06665 2.06369 1.99182 1.88464 2.11250 1.74278 2.12806 1.83493 1.95635 1.90425 1.96054 1.93778 1.87048 1.84022 1.96788 1.91317 1.97224 1.91516 1.85546 1.87284 1.93515 1.89094 1.96706 1.93988 1.85741 2.05914 1.97900 2.05288 2.07549 1.99845 1.95655 2.06460 2.25965 1.88966 2.18602 2.13555 2.18605 1.97531 2.08224 1.93935 1.96121 1.89386 1.89635 1.92981 1.84106 1.85745 1.98082 1.98634 1.86944 1.92170 1.84540 2.03674 2.80983 0.39996 -1.22719 2.64613 0.66974 -1.74013 0.00385 -3.05365 0.67730 -1.47766 2.77331 -0.33809 -2.49305 1.75792 -1.35542 2.77280 0.74059 2.75282 0.59786 -1.43435 -2.63609 1.24109 -0.39596 -2.80198 1.80808 -0.59794 1.48152 -1.59279 2.29479 -0.77953 -0.75976 2.44911 -3.05890 0.14997 -2.82679 1.06581 -0.29812 -2.68871 0.32722 2.46199 -1.75228 -0.78967 1.34510 -2.86917 1.43759 -2.71082 -0.64191 2.68840 -1.05589 0.30679 2.84569 -0.53683 -2.69644 1.52352 -2.66889 1.45468 -0.60854 1.52011 -0.63950 -2.70272 0.55286 2.68811 -1.51170 2.70971 -1.43822 0.64515 -1.50615 0.62910 2.71247 2.96463 -0.57073 -0.25372 2.49411 -0.77130 2.67298 2.45106 -0.38784 -1.20052 2.95363 0.92474 2.32107 0.19203 -1.83686 2.45842 -1.77306 0.33870 -0.40027 1.65144 -2.51999 -0.99607 1.13501 -3.10113 0.35067 -1.73292 2.53648</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">0.000000 0.000000 0.000004 0.000001</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000015 0.000010 0.000060 0.000040</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.858903e-14</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="32">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 1 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 18 18 19 19 20 20 21 21 21 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">2 3 6 7 18 3 8 9 4 7 5 10 11 6 12 13 14 15 16 17 19 20 21 22 23 26 24 25 29 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.529 1.6243 1.5201 1.5202 2.0778 1.4742 1.0985 1.0946 1.511 1.4735 1.5464 1.1003 1.1008 1.5426 1.1003 1.1015 1.0991 1.1014 1.0951 1.1027 1.3372 1.3374 1.511 1.0937 1.0924 1.5238 1.1071 1.0987 1.4243 1.1087 1.1037 1.4109</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="62">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">2 2 2 3 3 6 6 7 1 1 3 3 8 1 2 2 4 3 3 3 5 5 10 4 4 4 6 6 12 1 1 1 5 5 14 1 1 3 3 16 1 1 19 18 18 21 18 18 23 19 19 19 24 24 25 20 20 20 27 27 28 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 26 26 26 26 26 26 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">6 7 18 6 18 7 18 18 8 9 8 9 9 4 4 7 7 5 10 11 10 11 11 6 12 13 12 13 13 5 14 15 14 15 15 16 17 16 17 17 19 20 20 21 22 22 23 26 26 24 25 29 25 29 29 27 28 29 28 29 29 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="62">119.2914 95.4159 103.0154 103.9615 145.5639 119.7778 110.3561 106.8282 113.6403 118.412 118.4102 118.2406 114.1227 107.9817 121.0373 99.8541 121.9289 105.1337 112.0904 109.1056 112.3308 111.0268 107.1708 105.4369 112.7513 109.6167 113.0011 109.7306 106.3102 107.3058 110.8757 108.3429 112.7043 111.147 106.422 117.9802 113.3884 117.6212 118.9171 114.5025 112.1021 118.2927 129.4682 108.2698 125.2494 122.3579 125.2516 113.1768 119.3035 111.1164 112.3692 108.5102 108.6531 110.5698 105.4849 106.4238 113.4925 113.809 107.111 110.1055 105.7334 116.6966</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="94">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="94">6 6 7 7 18 18 6 18 2 2 2 3 3 3 7 7 7 18 18 18 2 2 6 6 18 18 2 2 3 3 6 6 7 7 8 8 9 9 1 1 1 2 2 2 7 7 7 2 2 4 4 3 3 3 10 10 10 11 11 11 4 4 4 12 12 12 13 13 13 1 1 20 20 1 1 19 19 18 18 18 22 22 22 18 18 18 23 23 23 19 24 25 20 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="94">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="94">2 2 2 2 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 18 18 18 18 18 18 18 18 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 19 19 19 19 20 20 20 20 21 21 21 21 21 21 26 26 26 26 26 26 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="94">8 9 8 9 8 9 4 4 5 14 15 5 14 15 5 14 15 5 14 15 16 17 16 17 16 17 19 20 19 20 19 20 19 20 4 7 4 7 5 10 11 5 10 11 5 10 11 16 17 16 17 6 12 13 6 12 13 6 12 13 1 14 15 1 14 15 1 14 15 21 22 21 22 23 26 23 26 24 25 29 24 25 29 27 28 29 27 28 29 26 26 26 21 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="94">160.9916 22.9162 -70.3126 151.6119 38.3735 -99.7019 0.2204 -174.9615 38.8066 -84.6639 158.8991 -19.3708 -142.8413 100.7217 -77.6598 158.8698 42.4328 157.7252 34.2548 -82.1822 -151.0367 71.1089 -22.6871 -160.5415 103.5952 -34.2592 84.885 -91.2603 131.4815 -44.6639 -43.5309 140.3238 -175.262 8.5927 -161.9634 61.0662 -17.0811 -154.0515 18.7482 141.0618 -100.3984 -45.2448 77.0688 -164.3914 82.3676 -155.3188 -36.779 154.0338 -60.4981 17.5777 163.0458 -30.7581 -154.4949 87.2913 -152.9161 83.3471 -34.8667 87.0959 -36.6409 -154.8547 31.6767 154.0174 -86.6141 155.2552 -82.4042 36.9644 -86.2961 36.0445 155.413 169.8609 -32.7002 -14.5369 142.902 -44.1923 153.1505 140.4356 -22.2216 -68.7845 169.2305 52.9835 132.9877 11.0028 -105.2443 140.8571 -101.5888 19.406 -22.9337 94.6204 -144.3848 -57.0706 65.0313 -177.6814 20.0919 -99.289</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="94">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">-0.0217979420</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C" id="a1" x3="1.01669" y3="-0.113147" z3="-0.106018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a2" x3="1.275919" y3="-0.47523" z3="1.356714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a3" x3="2.282424" y3="-0.990226" z3="0.410743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a4" x3="3.542363" y3="-0.211147" z3="0.113152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a5" x3="3.074408" y3="1.247317" z3="-0.099718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="1.651421" y3="1.140595" z3="-0.685548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="1.395728" y3="-1.47683" z3="-0.660731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a8" x3="0.541981" y3="-1.178517" z3="1.773143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a9" x3="1.572779" y3="0.321776" z3="2.045834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a10" x3="4.283614" y3="-0.298596" z3="0.921588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a11" x3="4.00784" y3="-0.613779" z3="-0.799486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a12" x3="3.759765" y3="1.825304" z3="-0.737634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a13" x3="3.039354" y3="1.769608" z3="0.869404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a14" x3="1.036679" y3="2.02599" z3="-0.470663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a15" x3="1.679635" y3="1.039754" z3="-1.781916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a16" x3="1.804074" y3="-1.523186" z3="-1.675815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a17" x3="0.659826" y3="-2.264248" z3="-0.427406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="-1.054932" y3="0.017974" z3="-0.195592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="-1.49933" y3="1.223341" z3="0.175553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="-1.74612" y3="-1.079949" z3="-0.520541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="-2.970713" y3="1.308835" z3="-0.157284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-1.031092" y3="1.864656" z3="0.927628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="-1.489778" y3="-1.770673" z3="-1.327126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-3.131217" y3="1.33187" z3="-1.252424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="-3.449158" y3="2.192631" z3="0.286655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="-3.160043" y3="-1.088478" z3="0.04749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="-3.811372" y3="-1.519494" z3="-0.739353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="-3.270263" y3="-1.722953" z3="0.943826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a29" x3="-3.631195" y3="0.187692" z3="0.421802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C12H16O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">160.1278</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/12C.O.16H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;26;29;8;9;10;11;12;13;14;15;16;17;22;23;24;25;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0167,-.1131,-.106;1.2759,-.4752,1.3567;2.2824,-.9902,.4107;3.5424,-.2111,.1132;3.0744,1.2473,-.0997;1.6514,1.1406,-.6855;1.3957,-1.4768,-.6607;.542,-1.1785,1.7731;1.5728,.3218,2.0458;4.2836,-.2986,.9216;4.0078,-.6138,-.7995;3.7598,1.8253,-.7376;3.0394,1.7696,.8694;1.0367,2.026,-.4707;1.6796,1.0398,-1.7819;1.8041,-1.5232,-1.6758;.6598,-2.2642,-.4274;-1.0549,.018,-.1956;-1.4993,1.2233,.1756;-1.7461,-1.0799,-.5205;-2.9707,1.3088,-.1573;-1.0311,1.8647,.9276;-1.4898,-1.7707,-1.3271;-3.1312,1.3319,-1.2524;-3.4492,2.1926,.2867;-3.16,-1.0885,.0475;-3.8114,-1.5195,-.7394;-3.2703,-1.723,.9438;-3.6312,.1877,.4218;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 1.529016 0.000000 1.624313 1.474155 0.000000 2.537058 2.598645 1.510950 0.000000 2.466801 2.884948 2.427840 1.546419 0.000000 1.520068 2.631107 2.477986 2.457802 1.542556 0.000000 1.520200 2.255580 1.473455 2.609385 3.248643 2.630002 0.000000 2.211698 1.098495 2.218272 3.562817 3.975609 3.557288 2.596462 0.000000 2.264699 1.094637 2.213248 2.810432 2.777573 2.852560 3.254508 1.840593 0.000000 3.429746 3.044136 2.178090 1.100304 2.212486 3.403321 3.497407 3.936905 2.999569 0.000000 3.111030 3.483071 2.140894 1.100768 2.196508 2.939986 2.754494 4.353106 3.860134 1.771295 0.000000 3.417747 3.980985 3.380609 2.217709 1.100327 2.217353 4.061856 5.067650 3.845933 2.745612 2.452446 0.000000 2.930424 2.895941 2.898275 2.179065 1.101460 2.177129 3.947427 3.968004 2.372983 2.414203 3.066544 1.762006 0.000000 2.170086 3.106870 3.380283 3.409410 2.212752 1.099094 3.526300 3.943128 3.086180 4.229025 3.988020 2.743492 2.423266 0.000000 2.139465 3.508441 3.048266 2.936970 2.195054 1.101357 2.769631 4.342053 3.895970 3.985075 3.019914 2.456533 3.067739 1.762225 0.000000 2.252209 3.251675 2.206035 2.818421 3.431256 2.845990 1.095121 3.688765 4.160295 3.793974 2.539992 3.989649 4.341261 3.825956 2.568152 0.000000 2.204059 2.600623 2.226758 3.580006 4.274187 3.555679 1.102733 2.456647 3.692955 4.337674 3.751225 5.141041 4.859616 4.306975 3.713642 1.848513 0.000000 2.077699 2.843549 3.538652 4.613344 4.309516 2.970637 2.908011 2.803148 3.467153 5.463367 5.137651 5.171224 4.578823 2.912495 3.322396 3.569335 2.864030 0.000000 2.862838 3.461545 4.388263 5.242167 4.582077 3.267350 4.046190 3.533860 3.707914 6.026218 5.886819 5.371625 4.623796 2.737368 3.737808 4.677975 4.145937 1.337216 0.000000 2.956291 3.608669 4.135760 5.396706 5.369427 4.062183 3.169917 3.241313 4.423370 6.248835 5.779548 6.229157 5.740443 4.170529 4.221375 3.759654 2.683247 1.337448 2.418801 0.000000 4.233680 4.848604 5.762273 6.693552 6.045708 4.655265 5.203767 4.717254 5.145030 7.508199 7.266985 6.775166 6.114516 4.083100 4.933312 5.755421 5.101049 2.310413 1.510979 2.708851 0.000000 3.028785 3.313832 4.404192 5.088106 4.276877 3.212861 4.424688 3.528506 3.226609 5.738100 5.875066 5.072175 4.071972 2.501384 3.920476 5.127724 4.662957 2.161579 1.093686 3.358446 2.290873 0.000000 3.243590 4.065741 4.225967 5.461590 5.607726 4.330616 2.975999 3.753713 5.013428 6.368342 5.642749 6.390325 6.153972 4.640169 4.260342 3.321490 2.381997 2.160722 3.349963 1.092424 3.611796 4.302316 0.000000 4.539543 5.431027 6.120928 6.984438 6.312342 4.819913 5.360236 5.380379 5.833213 7.897118 7.413288 6.927779 6.539856 4.297012 4.848710 5.717316 5.290059 2.674729 2.171164 2.875938 1.107079 3.073599 3.510794 0.000000 5.041290 5.530720 6.557210 7.395243 6.603016 5.297911 6.151049 5.431710 5.640449 8.148933 8.041297 7.290588 6.528348 4.552366 5.649126 6.727186 6.103884 3.270170 2.180297 3.776464 1.098675 2.522986 4.706510 1.791859 0.000000 4.291845 4.665608 5.455461 6.759901 6.659278 5.353158 4.626818 4.085458 5.327457 7.536311 7.233343 7.549191 6.875807 5.251749 5.594513 5.272685 4.024843 2.390568 2.849364 1.523782 2.413480 3.745407 2.268203 2.747488 3.302494 0.000000 5.068442 5.600403 6.223921 7.517709 7.448378 6.076272 5.207868 5.037915 6.335347 8.353330 7.871722 8.277064 7.767801 6.012175 6.147182 5.692996 4.543521 3.202725 3.702126 2.122815 3.007483 4.686284 2.407980 2.975925 3.868302 1.108660 0.000000 4.698044 4.732342 5.626135 7.027620 7.082820 5.922646 4.940309 3.939211 5.371256 7.687024 7.565724 8.052250 7.212128 5.882610 6.289969 5.714134 4.197485 3.039209 3.522371 2.209262 3.239431 4.229076 2.886109 3.764942 3.974377 1.103687 1.779687 0.000000 4.687423 5.039176 6.029801 7.191264 6.808810 5.480901 5.404856 4.594350 5.453146 7.945468 7.777452 7.658483 6.870155 5.095575 5.812684 6.072005 5.014581 2.654639 2.382867 2.459356 1.424268 3.135060 3.388157 2.088577 2.017717 1.410923 2.072493 2.013292 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich" dataType="xsd:string" dictRef="g:stoichiometry">C12H16O</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C" id="a1" x3="1.01669" y3="-0.113147" z3="-0.106018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a2" x3="1.275919" y3="-0.47523" z3="1.356714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a3" x3="2.282424" y3="-0.990226" z3="0.410743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a4" x3="3.542363" y3="-0.211147" z3="0.113152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a5" x3="3.074408" y3="1.247317" z3="-0.099718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="1.651421" y3="1.140595" z3="-0.685548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="1.395728" y3="-1.47683" z3="-0.660731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a8" x3="0.541981" y3="-1.178517" z3="1.773143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a9" x3="1.572779" y3="0.321776" z3="2.045834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a10" x3="4.283614" y3="-0.298596" z3="0.921588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a11" x3="4.00784" y3="-0.613779" z3="-0.799486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a12" x3="3.759765" y3="1.825304" z3="-0.737634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a13" x3="3.039354" y3="1.769608" z3="0.869404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a14" x3="1.036679" y3="2.02599" z3="-0.470663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a15" x3="1.679635" y3="1.039754" z3="-1.781916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a16" x3="1.804074" y3="-1.523186" z3="-1.675815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a17" x3="0.659826" y3="-2.264248" z3="-0.427406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="-1.054932" y3="0.017974" z3="-0.195592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="-1.49933" y3="1.223341" z3="0.175553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="-1.74612" y3="-1.079949" z3="-0.520541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="-2.970713" y3="1.308835" z3="-0.157284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-1.031092" y3="1.864656" z3="0.927628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="-1.489778" y3="-1.770673" z3="-1.327126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-3.131217" y3="1.33187" z3="-1.252424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="-3.449158" y3="2.192631" z3="0.286655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="-3.160043" y3="-1.088478" z3="0.04749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="-3.811372" y3="-1.519494" z3="-0.739353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="-3.270263" y3="-1.722953" z3="0.943826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a29" x3="-3.631195" y3="0.187692" z3="0.421802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C12H16O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">160.1278</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/12C.O.16H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;26;29;8;9;10;11;12;13;14;15;16;17;22;23;24;25;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0167,-.1131,-.106;1.2759,-.4752,1.3567;2.2824,-.9902,.4107;3.5424,-.2111,.1132;3.0744,1.2473,-.0997;1.6514,1.1406,-.6855;1.3957,-1.4768,-.6607;.542,-1.1785,1.7731;1.5728,.3218,2.0458;4.2836,-.2986,.9216;4.0078,-.6138,-.7995;3.7598,1.8253,-.7376;3.0394,1.7696,.8694;1.0367,2.026,-.4707;1.6796,1.0398,-1.7819;1.8041,-1.5232,-1.6758;.6598,-2.2642,-.4274;-1.0549,.018,-.1956;-1.4993,1.2233,.1756;-1.7461,-1.0799,-.5205;-2.9707,1.3088,-.1573;-1.0311,1.8647,.9276;-1.4898,-1.7707,-1.3271;-3.1312,1.3319,-1.2524;-3.4492,2.1926,.2867;-3.16,-1.0885,.0475;-3.8114,-1.5195,-.7394;-3.2703,-1.723,.9438;-3.6312,.1877,.4218;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">2.0404473 0.4543820 0.4108942</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="48">-19.23371 -10.33798 -10.33711 -10.33117 -10.33078 -10.32761 -10.32738 -10.31816 -10.31150 -10.30983 -10.30276 -10.27454 -10.27290 -1.10596 -1.04771 -0.89066 -0.88290 -0.83440 -0.81778 -0.79823 -0.71726 -0.70665 -0.69832 -0.65451 -0.62879 -0.59653 -0.58139 -0.57165 -0.54943 -0.54597 -0.53643 -0.52279 -0.51831 -0.50431 -0.48716 -0.47088 -0.46913 -0.46101 -0.44669 -0.44141 -0.43508 -0.42310 -0.40855 -0.38739 -0.34765 -0.33550 -0.31917 -0.23780</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="214">0.01754 0.11954 0.12491 0.14619 0.15054 0.15905 0.17338 0.17698 0.18183 0.19035 0.19251 0.20246 0.20844 0.21315 0.22192 0.23796 0.24254 0.24672 0.25216 0.26028 0.26181 0.26759 0.29660 0.31027 0.31725 0.32154 0.35073 0.35727 0.37114 0.38569 0.40288 0.44423 0.44920 0.48168 0.49241 0.49705 0.51585 0.52219 0.54025 0.56125 0.56632 0.58071 0.59689 0.59950 0.60905 0.61340 0.62122 0.63445 0.65381 0.65983 0.67130 0.68614 0.68776 0.69993 0.70705 0.70897 0.71134 0.71904 0.72989 0.73312 0.73630 0.74426 0.74984 0.75163 0.75894 0.76231 0.76627 0.77022 0.77415 0.77651 0.78475 0.78763 0.80034 0.80654 0.81184 0.82611 0.83066 0.85878 0.87187 0.87427 0.89585 0.91192 0.93085 0.95620 0.98339 0.99297 1.02950 1.04049 1.04997 1.07289 1.08398 1.09684 1.14687 1.16960 1.23330 1.24523 1.27053 1.30752 1.32404 1.33686 1.38756 1.39778 1.42362 1.45631 1.48022 1.51442 1.52789 1.54774 1.56998 1.58239 1.59067 1.60865 1.64433 1.66016 1.68269 1.69504 1.70613 1.74049 1.74826 1.75817 1.77317 1.78029 1.79681 1.80470 1.81396 1.82183 1.83775 1.84556 1.85932 1.86828 1.87272 1.88695 1.89962 1.90861 1.90960 1.92828 1.93976 1.94603 1.95497 1.95864 1.96625 1.97558 1.98089 1.98978 1.99770 2.00498 2.03058 2.03281 2.04364 2.05660 2.06822 2.07403 2.10808 2.12055 2.14487 2.16509 2.16918 2.18156 2.20292 2.21809 2.22697 2.24656 2.29547 2.30867 2.32852 2.33872 2.34433 2.35912 2.36966 2.39892 2.41039 2.42548 2.46073 2.47559 2.50806 2.52126 2.53308 2.56826 2.57433 2.62877 2.64086 2.65273 2.67647 2.69989 2.72045 2.73777 2.74497 2.75486 2.80030 2.82042 2.85241 2.87120 2.90299 2.92440 2.94234 2.96944 2.97939 2.98339 2.99689 3.00229 3.01047 3.01708 3.03799 3.06931 3.07107 3.12166 3.13196 3.16457 3.18772 3.22666 3.24318 3.30346 3.48597 3.59432</array>
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                  <module cmlx:templateRef="l601.state">
                     <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">4.1219 0.1609 -0.6564</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.1769</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-82.8199 -76.7825 -77.3876</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.5058 1.8379 2.2275</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.8232 2.2141 1.6091 2.5058 1.8379 2.2275</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">43.8517 5.8226 1.6547 -14.6342 2.1207 -14.5714 3.1150 -0.4817 0.4707 2.5364</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2992.5345 -625.9733 -278.5472 25.8890 34.8380 3.1367 11.9123 -9.5289 5.5923 -556.1869 -517.1469 -145.9877 4.7006 -11.4469 5.3359</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C" id="a1" x3="1.01672" y3="-0.113164" z3="-0.106051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a2" x3="1.275909" y3="-0.475239" z3="1.35669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a3" x3="2.282446" y3="-0.990221" z3="0.410744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a4" x3="3.542386" y3="-0.211129" z3="0.113192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a5" x3="3.074421" y3="1.247328" z3="-0.099706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="1.65145" y3="1.140584" z3="-0.685572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="1.395792" y3="-1.476842" z3="-0.66076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a8" x3="0.541968" y3="-1.178534" z3="1.7731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a9" x3="1.572743" y3="0.321773" z3="2.045815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a10" x3="4.283608" y3="-0.298561" z3="0.921656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a11" x3="4.007902" y3="-0.613762" z3="-0.799426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a12" x3="3.759787" y3="1.825315" z3="-0.737611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a13" x3="3.039336" y3="1.769629" z3="0.869409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a14" x3="1.036696" y3="2.025976" z3="-0.47071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a15" x3="1.679694" y3="1.039738" z3="-1.781939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a16" x3="1.804172" y3="-1.523184" z3="-1.67583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a17" x3="0.659913" y3="-2.264287" z3="-0.427459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="-1.054966" y3="0.01796" z3="-0.195646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="-1.49934" y3="1.223335" z3="0.175513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="-1.746184" y3="-1.079959" z3="-0.520552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="-2.970739" y3="1.308842" z3="-0.15725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-1.031056" y3="1.864652" z3="0.927557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="-1.489866" y3="-1.770711" z3="-1.327121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-3.1313" y3="1.331869" z3="-1.252382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="-3.449155" y3="2.192644" z3="0.286707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="-3.160093" y3="-1.088464" z3="0.047517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="-3.811452" y3="-1.519438" z3="-0.739325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="-3.27031" y3="-1.722965" z3="0.943836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a29" x3="-3.631194" y3="0.187706" z3="0.421881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C12H16O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">160.1278</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/12C.O.16H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;26;29;8;9;10;11;12;13;14;15;16;17;22;23;24;25;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0167,-.1132,-.1061;1.2759,-.4752,1.3567;2.2824,-.9902,.4107;3.5424,-.2111,.1132;3.0744,1.2473,-.0997;1.6515,1.1406,-.6856;1.3958,-1.4768,-.6608;.542,-1.1785,1.7731;1.5727,.3218,2.0458;4.2836,-.2986,.9217;4.0079,-.6138,-.7994;3.7598,1.8253,-.7376;3.0393,1.7696,.8694;1.0367,2.026,-.4707;1.6797,1.0397,-1.7819;1.8042,-1.5232,-1.6758;.6599,-2.2643,-.4275;-1.055,.018,-.1956;-1.4993,1.2233,.1755;-1.7462,-1.08,-.5206;-2.9707,1.3088,-.1573;-1.0311,1.8647,.9276;-1.4899,-1.7707,-1.3271;-3.1313,1.3319,-1.2524;-3.4492,2.1926,.2867;-3.1601,-1.0885,.0475;-3.8115,-1.5194,-.7393;-3.2703,-1.723,.9438;-3.6312,.1877,.4219;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 1.529016 0.000000 1.624306 1.474156 0.000000 2.537056 2.598646 1.510950 0.000000 2.466801 2.884955 2.427840 1.546419 0.000000 1.520070 2.631112 2.477983 2.457802 1.542556 0.000000 1.520201 2.255589 1.473457 2.609386 3.248642 2.629999 0.000000 2.211698 1.098495 2.218274 3.562819 3.975616 3.557292 2.596473 0.000000 2.264699 1.094638 2.213248 2.810429 2.777579 2.852565 3.254516 1.840595 0.000000 3.429739 3.044128 2.178089 1.100304 2.212484 3.403318 3.497408 3.936899 2.999555 0.000000 3.111035 3.483075 2.140895 1.100768 2.196509 2.939994 2.754498 4.353109 3.860132 1.771296 0.000000 3.417746 3.980992 3.380607 2.217709 1.100327 2.217352 4.061849 5.067656 3.845941 2.745616 2.452444 0.000000 2.930427 2.895953 2.898280 2.179065 1.101459 2.177129 3.947432 3.968017 2.372996 2.414198 3.066543 1.762006 0.000000 2.170092 3.106878 3.380281 3.409408 2.212749 1.099094 3.526301 3.943136 3.086188 4.229018 3.988025 2.743488 2.423262 0.000000 2.139467 3.508446 3.048263 2.936973 2.195055 1.101358 2.769624 4.342056 3.895975 3.985078 3.019926 2.456531 3.067738 1.762224 0.000000 2.252208 3.251680 2.206034 2.818418 3.431244 2.845979 1.095121 3.688775 4.160297 3.793974 2.539993 3.989629 4.341254 3.825947 2.568137 0.000000 2.204075 2.600640 2.226756 3.580002 4.274191 3.555689 1.102732 2.456670 3.692973 4.337667 3.751217 5.141038 4.859629 4.306994 3.713645 1.848511 0.000000 2.077764 2.843584 3.538709 4.613405 4.309569 2.970691 2.908088 2.803168 3.467176 5.463416 5.137729 5.171277 4.578864 2.912532 3.322457 3.569417 2.864123 0.000000 2.862878 3.461552 4.388288 5.242192 4.582097 3.267384 4.046244 3.533864 3.707903 6.026225 5.886863 5.371648 4.623798 2.737393 3.737858 4.678037 4.146017 1.337219 0.000000 2.956373 3.608708 4.135847 5.396802 5.369507 4.062260 3.170045 3.241326 4.423389 6.248915 5.779673 6.229242 5.740500 4.170580 4.221475 3.759806 2.683394 1.337450 2.418801 0.000000 4.233740 4.848606 5.762314 6.693597 6.045746 4.655326 5.203858 4.717244 5.145001 7.508217 7.267065 6.775215 6.114519 4.083145 4.933412 5.755539 5.101166 2.310419 1.510978 2.708854 0.000000 3.028777 3.313810 4.404168 5.088068 4.276833 3.212834 4.424694 3.528501 3.226569 5.738046 5.875042 5.072132 4.071916 2.501355 3.920462 5.127726 4.663001 2.161580 1.093686 3.358446 2.290873 0.000000 3.243678 4.065783 4.226071 5.461717 5.607835 4.330715 2.976141 3.753716 5.013458 6.368455 5.642911 6.390445 6.154056 4.640236 4.260468 3.321679 2.382132 2.160721 3.349971 1.092424 3.611818 4.302318 0.000000 4.539633 5.431058 6.121008 6.984535 6.312431 4.820017 5.360358 5.380387 5.833218 7.897190 7.413425 6.927883 6.539907 4.297091 4.848859 5.717475 5.290192 2.674736 2.171165 2.875941 1.107079 3.073600 3.510826 0.000000 5.041335 5.530705 6.557231 7.395260 6.603028 5.297955 6.151124 5.431691 5.640398 8.148919 8.041350 7.290611 6.528322 4.552397 5.649210 6.727286 6.103991 3.270177 2.180298 3.776468 1.098675 2.522988 4.706532 1.791860 0.000000 4.291918 4.665629 5.455531 6.759974 6.659336 5.353226 4.626940 4.085462 5.327448 7.536361 7.233451 7.549257 6.875835 5.251794 5.594613 5.272839 4.024997 2.390578 2.849368 1.523783 2.413476 3.745419 2.268204 2.747469 3.302491 0.000000 5.068519 5.600435 6.224012 7.517805 7.448446 6.076340 5.208011 5.037932 6.335347 8.353406 7.871859 8.277140 7.767836 6.012209 6.147285 5.693179 4.543695 3.202717 3.702106 2.122813 3.007454 4.686273 2.407988 2.975867 3.868275 1.108660 0.000000 4.698122 4.732376 5.626207 7.027692 7.082882 5.922720 4.940426 3.939232 5.371264 7.687073 7.565822 8.052318 7.212169 5.882670 6.290065 5.714274 4.197634 3.039241 3.522404 2.209265 3.239442 4.229127 2.886088 3.764931 3.974393 1.103687 1.779687 0.000000 4.687466 5.039149 6.029824 7.191287 6.808826 5.480945 5.404943 4.594310 5.453082 7.945459 7.777515 7.658511 6.870133 5.095601 5.812771 6.072128 5.014703 2.654638 2.382860 2.459353 1.424268 3.135055 3.388169 2.088579 2.017718 1.410920 2.072494 2.013290 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich" dataType="xsd:string" dictRef="g:stoichiometry">C12H16O</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C" id="a1" x3="1.016721" y3="-0.113164" z3="-0.106052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a2" x3="1.27591" y3="-0.475239" z3="1.356689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a3" x3="2.282447" y3="-0.990221" z3="0.410743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a4" x3="3.542387" y3="-0.211128" z3="0.113191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a5" x3="3.074421" y3="1.247329" z3="-0.099706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="1.65145" y3="1.140585" z3="-0.685573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="1.395792" y3="-1.476841" z3="-0.66076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a8" x3="0.541969" y3="-1.178533" z3="1.773099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a9" x3="1.572744" y3="0.321773" z3="2.045815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a10" x3="4.283608" y3="-0.29856" z3="0.921656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a11" x3="4.007903" y3="-0.613761" z3="-0.799426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a12" x3="3.759788" y3="1.825316" z3="-0.737611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a13" x3="3.039336" y3="1.769629" z3="0.869409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a14" x3="1.036696" y3="2.025977" z3="-0.47071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a15" x3="1.679694" y3="1.039739" z3="-1.78194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a16" x3="1.804172" y3="-1.523184" z3="-1.67583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a17" x3="0.659914" y3="-2.264287" z3="-0.427459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="-1.054965" y3="0.01796" z3="-0.195646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="-1.49934" y3="1.223335" z3="0.175513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="-1.746183" y3="-1.079959" z3="-0.520553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="-2.970738" y3="1.308842" z3="-0.15725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-1.031056" y3="1.864651" z3="0.927557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="-1.489865" y3="-1.770711" z3="-1.327121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-3.1313" y3="1.331869" z3="-1.252383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="-3.449155" y3="2.192644" z3="0.286707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="-3.160092" y3="-1.088465" z3="0.047517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="-3.811451" y3="-1.519438" z3="-0.739325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="-3.270309" y3="-1.722965" z3="0.943835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a29" x3="-3.631193" y3="0.187705" z3="0.421881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C12H16O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">160.1278</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/12C.O.16H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;26;29;8;9;10;11;12;13;14;15;16;17;22;23;24;25;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0167,-.1132,-.1061;1.2759,-.4752,1.3567;2.2824,-.9902,.4107;3.5424,-.2111,.1132;3.0744,1.2473,-.0997;1.6515,1.1406,-.6856;1.3958,-1.4768,-.6608;.542,-1.1785,1.7731;1.5727,.3218,2.0458;4.2836,-.2986,.9217;4.0079,-.6138,-.7994;3.7598,1.8253,-.7376;3.0393,1.7696,.8694;1.0367,2.026,-.4707;1.6797,1.0397,-1.7819;1.8042,-1.5232,-1.6758;.6599,-2.2643,-.4275;-1.055,.018,-.1956;-1.4993,1.2233,.1755;-1.7462,-1.08,-.5206;-2.9707,1.3088,-.1573;-1.0311,1.8647,.9276;-1.4899,-1.7707,-1.3271;-3.1313,1.3319,-1.2524;-3.4492,2.1926,.2867;-3.1601,-1.0885,.0475;-3.8115,-1.5194,-.7393;-3.2703,-1.723,.9438;-3.6312,.1877,.4219;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">2.0404324 0.4543734 0.4108874</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C" id="a1" x3="1.01672" y3="-0.113164" z3="-0.106051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a2" x3="1.275909" y3="-0.475239" z3="1.35669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a3" x3="2.282446" y3="-0.990221" z3="0.410744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a4" x3="3.542386" y3="-0.211129" z3="0.113192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a5" x3="3.074421" y3="1.247328" z3="-0.099706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="1.65145" y3="1.140584" z3="-0.685572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="1.395792" y3="-1.476842" z3="-0.66076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a8" x3="0.541968" y3="-1.178534" z3="1.7731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a9" x3="1.572743" y3="0.321773" z3="2.045815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a10" x3="4.283608" y3="-0.298561" z3="0.921656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a11" x3="4.007902" y3="-0.613762" z3="-0.799426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a12" x3="3.759787" y3="1.825315" z3="-0.737611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a13" x3="3.039336" y3="1.769629" z3="0.869409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a14" x3="1.036696" y3="2.025976" z3="-0.47071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a15" x3="1.679694" y3="1.039738" z3="-1.781939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a16" x3="1.804172" y3="-1.523184" z3="-1.67583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a17" x3="0.659913" y3="-2.264287" z3="-0.427459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="-1.054966" y3="0.01796" z3="-0.195646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="-1.49934" y3="1.223335" z3="0.175513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="-1.746184" y3="-1.079959" z3="-0.520552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="-2.970739" y3="1.308842" z3="-0.15725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-1.031056" y3="1.864652" z3="0.927557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="-1.489866" y3="-1.770711" z3="-1.327121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-3.1313" y3="1.331869" z3="-1.252382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="-3.449155" y3="2.192644" z3="0.286707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="-3.160093" y3="-1.088464" z3="0.047517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="-3.811452" y3="-1.519438" z3="-0.739325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="-3.27031" y3="-1.722965" z3="0.943836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a29" x3="-3.631194" y3="0.187706" z3="0.421881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C12H16O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">160.1278</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/12C.O.16H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;26;29;8;9;10;11;12;13;14;15;16;17;22;23;24;25;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0167,-.1132,-.1061;1.2759,-.4752,1.3567;2.2824,-.9902,.4107;3.5424,-.2111,.1132;3.0744,1.2473,-.0997;1.6515,1.1406,-.6856;1.3958,-1.4768,-.6608;.542,-1.1785,1.7731;1.5727,.3218,2.0458;4.2836,-.2986,.9217;4.0079,-.6138,-.7994;3.7598,1.8253,-.7376;3.0393,1.7696,.8694;1.0367,2.026,-.4707;1.6797,1.0397,-1.7819;1.8042,-1.5232,-1.6758;.6599,-2.2643,-.4275;-1.055,.018,-.1956;-1.4993,1.2233,.1755;-1.7462,-1.08,-.5206;-2.9707,1.3088,-.1573;-1.0311,1.8647,.9276;-1.4899,-1.7707,-1.3271;-3.1313,1.3319,-1.2524;-3.4492,2.1926,.2867;-3.1601,-1.0885,.0475;-3.8115,-1.5194,-.7393;-3.2703,-1.723,.9438;-3.6312,.1877,.4219;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 1.529016 0.000000 1.624306 1.474156 0.000000 2.537056 2.598646 1.510950 0.000000 2.466801 2.884955 2.427840 1.546419 0.000000 1.520070 2.631112 2.477983 2.457802 1.542556 0.000000 1.520201 2.255589 1.473457 2.609386 3.248642 2.629999 0.000000 2.211698 1.098495 2.218274 3.562819 3.975616 3.557292 2.596473 0.000000 2.264699 1.094638 2.213248 2.810429 2.777579 2.852565 3.254516 1.840595 0.000000 3.429739 3.044128 2.178089 1.100304 2.212484 3.403318 3.497408 3.936899 2.999555 0.000000 3.111035 3.483075 2.140895 1.100768 2.196509 2.939994 2.754498 4.353109 3.860132 1.771296 0.000000 3.417746 3.980992 3.380607 2.217709 1.100327 2.217352 4.061849 5.067656 3.845941 2.745616 2.452444 0.000000 2.930427 2.895953 2.898280 2.179065 1.101459 2.177129 3.947432 3.968017 2.372996 2.414198 3.066543 1.762006 0.000000 2.170092 3.106878 3.380281 3.409408 2.212749 1.099094 3.526301 3.943136 3.086188 4.229018 3.988025 2.743488 2.423262 0.000000 2.139467 3.508446 3.048263 2.936973 2.195055 1.101358 2.769624 4.342056 3.895975 3.985078 3.019926 2.456531 3.067738 1.762224 0.000000 2.252208 3.251680 2.206034 2.818418 3.431244 2.845979 1.095121 3.688775 4.160297 3.793974 2.539993 3.989629 4.341254 3.825947 2.568137 0.000000 2.204075 2.600640 2.226756 3.580002 4.274191 3.555689 1.102732 2.456670 3.692973 4.337667 3.751217 5.141038 4.859629 4.306994 3.713645 1.848511 0.000000 2.077764 2.843584 3.538709 4.613405 4.309569 2.970691 2.908088 2.803168 3.467176 5.463416 5.137729 5.171277 4.578864 2.912532 3.322457 3.569417 2.864123 0.000000 2.862878 3.461552 4.388288 5.242192 4.582097 3.267384 4.046244 3.533864 3.707903 6.026225 5.886863 5.371648 4.623798 2.737393 3.737858 4.678037 4.146017 1.337219 0.000000 2.956373 3.608708 4.135847 5.396802 5.369507 4.062260 3.170045 3.241326 4.423389 6.248915 5.779673 6.229242 5.740500 4.170580 4.221475 3.759806 2.683394 1.337450 2.418801 0.000000 4.233740 4.848606 5.762314 6.693597 6.045746 4.655326 5.203858 4.717244 5.145001 7.508217 7.267065 6.775215 6.114519 4.083145 4.933412 5.755539 5.101166 2.310419 1.510978 2.708854 0.000000 3.028777 3.313810 4.404168 5.088068 4.276833 3.212834 4.424694 3.528501 3.226569 5.738046 5.875042 5.072132 4.071916 2.501355 3.920462 5.127726 4.663001 2.161580 1.093686 3.358446 2.290873 0.000000 3.243678 4.065783 4.226071 5.461717 5.607835 4.330715 2.976141 3.753716 5.013458 6.368455 5.642911 6.390445 6.154056 4.640236 4.260468 3.321679 2.382132 2.160721 3.349971 1.092424 3.611818 4.302318 0.000000 4.539633 5.431058 6.121008 6.984535 6.312431 4.820017 5.360358 5.380387 5.833218 7.897190 7.413425 6.927883 6.539907 4.297091 4.848859 5.717475 5.290192 2.674736 2.171165 2.875941 1.107079 3.073600 3.510826 0.000000 5.041335 5.530705 6.557231 7.395260 6.603028 5.297955 6.151124 5.431691 5.640398 8.148919 8.041350 7.290611 6.528322 4.552397 5.649210 6.727286 6.103991 3.270177 2.180298 3.776468 1.098675 2.522988 4.706532 1.791860 0.000000 4.291918 4.665629 5.455531 6.759974 6.659336 5.353226 4.626940 4.085462 5.327448 7.536361 7.233451 7.549257 6.875835 5.251794 5.594613 5.272839 4.024997 2.390578 2.849368 1.523783 2.413476 3.745419 2.268204 2.747469 3.302491 0.000000 5.068519 5.600435 6.224012 7.517805 7.448446 6.076340 5.208011 5.037932 6.335347 8.353406 7.871859 8.277140 7.767836 6.012209 6.147285 5.693179 4.543695 3.202717 3.702106 2.122813 3.007454 4.686273 2.407988 2.975867 3.868275 1.108660 0.000000 4.698122 4.732376 5.626207 7.027692 7.082882 5.922720 4.940426 3.939232 5.371264 7.687073 7.565822 8.052318 7.212169 5.882670 6.290065 5.714274 4.197634 3.039241 3.522404 2.209265 3.239442 4.229127 2.886088 3.764931 3.974393 1.103687 1.779687 0.000000 4.687466 5.039149 6.029824 7.191287 6.808826 5.480945 5.404943 4.594310 5.453082 7.945459 7.777515 7.658511 6.870133 5.095601 5.812771 6.072128 5.014703 2.654638 2.382860 2.459353 1.424268 3.135055 3.388169 2.088579 2.017718 1.410920 2.072494 2.013290 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich" dataType="xsd:string" dictRef="g:stoichiometry">C12H16O</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C" id="a1" x3="1.016721" y3="-0.113164" z3="-0.106052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a2" x3="1.27591" y3="-0.475239" z3="1.356689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a3" x3="2.282447" y3="-0.990221" z3="0.410743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a4" x3="3.542387" y3="-0.211128" z3="0.113191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a5" x3="3.074421" y3="1.247329" z3="-0.099706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="1.65145" y3="1.140585" z3="-0.685573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="1.395792" y3="-1.476841" z3="-0.66076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a8" x3="0.541969" y3="-1.178533" z3="1.773099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a9" x3="1.572744" y3="0.321773" z3="2.045815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a10" x3="4.283608" y3="-0.29856" z3="0.921656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a11" x3="4.007903" y3="-0.613761" z3="-0.799426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a12" x3="3.759788" y3="1.825316" z3="-0.737611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a13" x3="3.039336" y3="1.769629" z3="0.869409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a14" x3="1.036696" y3="2.025977" z3="-0.47071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a15" x3="1.679694" y3="1.039739" z3="-1.78194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a16" x3="1.804172" y3="-1.523184" z3="-1.67583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a17" x3="0.659914" y3="-2.264287" z3="-0.427459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="-1.054965" y3="0.01796" z3="-0.195646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="-1.49934" y3="1.223335" z3="0.175513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="-1.746183" y3="-1.079959" z3="-0.520553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="-2.970738" y3="1.308842" z3="-0.15725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-1.031056" y3="1.864651" z3="0.927557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="-1.489865" y3="-1.770711" z3="-1.327121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-3.1313" y3="1.331869" z3="-1.252383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="-3.449155" y3="2.192644" z3="0.286707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="-3.160092" y3="-1.088465" z3="0.047517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="-3.811451" y3="-1.519438" z3="-0.739325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="-3.270309" y3="-1.722965" z3="0.943835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a29" x3="-3.631193" y3="0.187705" z3="0.421881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C12H16O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">160.1278</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/12C.O.16H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;26;29;8;9;10;11;12;13;14;15;16;17;22;23;24;25;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0167,-.1132,-.1061;1.2759,-.4752,1.3567;2.2824,-.9902,.4107;3.5424,-.2111,.1132;3.0744,1.2473,-.0997;1.6515,1.1406,-.6856;1.3958,-1.4768,-.6608;.542,-1.1785,1.7731;1.5727,.3218,2.0458;4.2836,-.2986,.9217;4.0079,-.6138,-.7994;3.7598,1.8253,-.7376;3.0393,1.7696,.8694;1.0367,2.026,-.4707;1.6797,1.0397,-1.7819;1.8042,-1.5232,-1.6758;.6599,-2.2643,-.4275;-1.055,.018,-.1956;-1.4993,1.2233,.1755;-1.7462,-1.08,-.5206;-2.9707,1.3088,-.1573;-1.0311,1.8647,.9276;-1.4899,-1.7707,-1.3271;-3.1313,1.3319,-1.2524;-3.4492,2.1926,.2867;-3.1601,-1.0885,.0475;-3.8115,-1.5194,-.7393;-3.2703,-1.723,.9438;-3.6312,.1877,.4219;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">2.0404324 0.4543734 0.4108874</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=   274   274   274   274   274 MxSgAt=    29 MxSgA2=    29.</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>
                        <scalar dataType="xsd:string" dictRef="g:basis">One-electron integral symmetry used in STVInt</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=   274   274   274   274   274 MxSgAt=    29 MxSgA2=    29.</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="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    29.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     30 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=11111111111111111111111111111</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">8727 words used for storage of precomputed grid.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Keep R1 and R2 ints in memory in canonical form, NReq=2396449811.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">wScrn=  0.000000 ICntrl=       600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NMat0=    1 NMatS0=  34453 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Symmetry not used in FoFCou.</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=    3221225472 using IRadAn=       1.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solving linear equations simultaneously, MaxMat=       0.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">There are    90 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">87 vectors produced by pass  0 Test12= 2.28D-14 1.11D-09 XBig12= 2.39D+02 8.10D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form    87 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">87 vectors produced by pass  1 Test12= 2.28D-14 1.11D-09 XBig12= 2.67D+01 4.39D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">87 vectors produced by pass  2 Test12= 2.28D-14 1.11D-09 XBig12= 6.82D-01 6.54D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">87 vectors produced by pass  3 Test12= 2.28D-14 1.11D-09 XBig12= 6.81D-03 7.25D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">87 vectors produced by pass  4 Test12= 2.28D-14 1.11D-09 XBig12= 5.33D-05 5.10D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">87 vectors produced by pass  5 Test12= 2.28D-14 1.11D-09 XBig12= 3.13D-07 3.53D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">78 vectors produced by pass  6 Test12= 2.28D-14 1.11D-09 XBig12= 1.51D-09 2.09D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">22 vectors produced by pass  7 Test12= 2.28D-14 1.11D-09 XBig12= 6.88D-12 2.27D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass  8 Test12= 2.28D-14 1.11D-09 XBig12= 4.17D-14 2.06D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">2 vectors produced by pass  9 Test12= 2.28D-14 1.11D-09 XBig12= 6.56D-16 7.21D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension   628 with    90 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      147.28 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">209.868 -7.336 130.303 8.849 5.836 101.664</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">201.744 -14.152 160.713 9.728 9.288 125.840</array>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="29">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</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="29">C C C C C C C H H H H H H H H H H C C C C H H H H C H H O</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="29">13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 13 13 13 13 1 1 1 1 13 1 1 17</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="29">-0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -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="29">-0.00004 0.00003 -0.00010 0.00002 -0.00002 -0.00000 0.00003 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00002 -0.00013 0.00008 0.00000 -0.00002 -0.00002 -0.00002 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="29">-0.00001 0.00001 -0.00004 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00005 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="29">-0.00001 0.00001 -0.00003 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00004 0.00003 0.00000 -0.00001 -0.00001 -0.00001 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="29">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="29">0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 -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="29">-0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 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="29">-0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -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="29">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="29">-0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 -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="29">0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 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="29">-0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 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">0.3681 0.9081 -0.1996 -0.1427 0.2673 0.953 0.9188 -0.3223 0.228</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">-0.0633 -0.2771 0.9588 0.3893 0.8777 0.2793 0.919 -0.3909 -0.0523</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">-0.36 0.8202 -0.4445 0.0018 0.4771 0.8789 0.9329 0.3156 -0.1732</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">0.811 0.527 -0.254 0.4215 -0.2252 0.8784 -0.4058 0.8195 0.4048</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">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">-0.1226 0.9914 -0.0459 -0.3301 0.0029 0.9439 0.9359 0.1309 0.3269</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">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">0.0196 0.7302 -0.6829 0.1785 0.6695 0.721 0.9837 -0.136 -0.1172</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">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">-0.2932 0.9291 0.2254 -0.6391 -0.3658 0.6765 0.711 0.0543 0.701</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">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">0.8302 -0.2768 -0.4839 0.546 0.2289 0.8059 0.1123 0.9333 -0.3411</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">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">-0.6141 0.1311 0.7783 -0.3672 0.8254 -0.4288 0.6987 0.5491 0.4587</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">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">0.8392 0.542 0.0436 -0.4656 0.6748 0.5726 0.2809 -0.5008 0.8187</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">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">0.7508 0.4278 -0.5033 0.66 -0.5174 0.5447 0.0274 0.7411 0.6708</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">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">0.5032 0.6978 -0.5097 -0.4669 0.7159 0.5192 0.7272 -0.0233 0.686</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">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">0.0083 0.7859 0.6184 -0.1628 -0.6091 0.7762 0.9866 -0.1071 0.1229</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">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">-0.1694 0.9368 -0.3063 0.1613 0.3329 0.9291 0.9723 0.108 -0.2075</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">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">-0.3139 0.7258 -0.6121 0.5974 0.652 0.4668 0.7379 -0.2191 -0.6383</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">0.5606 0.3858 0.7327 -0.4838 0.8707 -0.0884 -0.6721 -0.3049 0.6748</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">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">0.7912 0.2373 0.5636 -0.59 0.5389 0.6013 0.161 0.8082 -0.5664</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">0.7993 0.1103 -0.5908 0.582 0.1028 0.8066 -0.1497 0.9886 -0.018</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">-0.0481 0.9098 0.4123 0.8933 -0.1455 0.4252 -0.4468 -0.3888 0.8057</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">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">0.5168 0.8271 -0.2211 -0.5277 0.5111 0.6785 0.6742 -0.234 0.7005</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">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">-0.2046 0.1594 0.9658 0.1204 0.9833 -0.1368 0.9714 -0.0883 0.2204</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">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">0.737 -0.6756 0.0185 -0.4954 -0.5215 0.6947 0.4597 0.5212 0.719</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">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">0.7361 0.6767 -0.017 0.5428 -0.5751 0.6121 -0.4044 0.4598 0.7906</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">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">-0.4471 0.3667 0.8159 -0.0286 0.9058 -0.4228 0.894 0.2123 0.3945</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">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">0.1572 0.6755 0.7204 -0.2213 -0.6869 0.6923 0.9625 -0.2682 0.0415</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">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">0.7309 -0.012 -0.6823 -0.4201 0.78 -0.4638 0.5378 0.6257 0.5651</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">0.9641 -0.2156 -0.1548 -0.0376 -0.6881 0.7246 0.2627 0.6928 0.6715</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">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">0.9359 -0.1664 0.3105 -0.2368 0.3552 0.9043 0.2608 0.9199 -0.293</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>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole" dataType="xsd:double" dictRef="x:d" size="3">1.62166962e+00 6.32944269e-02 -2.58234738e-01</array>
               </module>
               <module cmlx:templateRef="l716.polarizability">
                  <array cmlx:templateRef="polariz" dataType="xsd:double" dictRef="cc:polarizability" size="6">2.09867989e+02 -7.33632892e+00 1.30302802e+02 8.84925985e+00 5.83616455e+00 1.01663504e+02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="29">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="29">6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 6 6 6 6 1 1 1 1 6 1 1 8</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000005730 0.000001250 -0.000000220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000804 -0.000000368 0.000002320</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000574 -0.000001426 0.000000214</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000116 -0.000001140 0.000000477</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000088 -0.000000730 0.000001172</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001411 0.000000281 0.000000538</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000002652 -0.000000849 -0.000002513</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000677 -0.000000297 -0.000000678</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000130 -0.000000424 0.000000616</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000456 -0.000001248 0.000000526</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000061 -0.000001063 0.000000236</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000618 -0.000001064 0.000000622</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000402 -0.000001226 0.000000256</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001078 -0.000000326 0.000000344</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000384 -0.000000029 0.000000011</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000259 -0.000000284 0.000000361</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000174 -0.000000505 -0.000000109</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000009071 -0.000001237 -0.000001764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000003235 0.000003865 0.000001447</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000006055 -0.000001177 -0.000000054</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000448 0.000001191 0.000001891</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000830 0.000000493 -0.000000624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000184 0.000000362 0.000000172</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000652 0.000001194 -0.000000609</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000425 0.000000950 -0.000000301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000926 0.000000950 -0.000003067</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000770 0.000001163 -0.000000516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000498 0.000000685 -0.000000750</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000226 0.000001010 0.000000003</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.000009071</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.000001701</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <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">-541.146378117382</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.226909246717</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.080531129334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.323446450079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.096537203363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.342665454836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019219004756</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.346244636804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003579181968</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.349371419861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003126783057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.350422790864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001051371003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.351252344882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000829554018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.352085854630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000833509748</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.352761979525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000676124895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.353235928475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000473948950</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.353377916329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000141987854</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.353478822449</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000100906119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.353499737519</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020915071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.353501073967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001336447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.353501211217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000137250</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.353501236610</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.353501242219</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005610</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.353501244475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.353501245215</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000739</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.353501245368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000153</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.353501245418</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.353501245448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.353501245446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</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">-541.353501245</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">24</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">5.352986397791e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.850361105604e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.757085019828e+02</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=  3221225472 LenX=  3221067094 LenY=  3220991028</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=    29.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     30 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=11111111111111111111111111111</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">8727 words used for storage of precomputed grid.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Keep R1 and R2 ints in memory in canonical form, NReq=2396449811.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">wScrn=  0.000000 ICntrl=       600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NMat0=    1 NMatS0=  34453 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Symmetry not used in FoFCou.</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=    3221225472 using IRadAn=       1.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solving linear equations simultaneously, MaxMat=       0.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">There are    90 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">87 vectors produced by pass  0 Test12= 2.28D-14 1.11D-09 XBig12= 2.39D+02 8.10D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form    87 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">87 vectors produced by pass  1 Test12= 2.28D-14 1.11D-09 XBig12= 2.67D+01 4.39D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">87 vectors produced by pass  2 Test12= 2.28D-14 1.11D-09 XBig12= 6.82D-01 6.54D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">87 vectors produced by pass  3 Test12= 2.28D-14 1.11D-09 XBig12= 6.81D-03 7.25D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">87 vectors produced by pass  4 Test12= 2.28D-14 1.11D-09 XBig12= 5.33D-05 5.10D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">87 vectors produced by pass  5 Test12= 2.28D-14 1.11D-09 XBig12= 3.13D-07 3.53D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">79 vectors produced by pass  6 Test12= 2.28D-14 1.11D-09 XBig12= 1.51D-09 2.09D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">23 vectors produced by pass  7 Test12= 2.28D-14 1.11D-09 XBig12= 7.59D-12 5.18D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass  8 Test12= 2.28D-14 1.11D-09 XBig12= 5.75D-14 2.04D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">2 vectors produced by pass  9 Test12= 2.28D-14 1.11D-09 XBig12= 1.11D-15 1.11D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension   630 with    90 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      147.28 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">209.867 -7.335 130.303 8.849 5.836 101.663</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">201.740 -14.149 160.712 9.727 9.289 125.840</array>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="29">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</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="29">C C C C C C C H H H H H H H H H H C C C C H H H H C H H O</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="29">13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 13 13 13 13 1 1 1 1 13 1 1 17</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="29">-0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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="29">-0.00006 -0.00005 0.00017 -0.00003 0.00002 -0.00002 -0.00003 0.00002 0.00001 0.00003 0.00001 -0.00000 0.00000 0.00002 0.00004 0.00001 0.00002 0.00024 -0.00014 0.00003 0.00000 0.00001 0.00000 -0.00003 0.00000 -0.00000 0.00000 0.00002 -0.00003</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="29">-0.00002 -0.00002 0.00006 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00009 -0.00005 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="29">-0.00002 -0.00002 0.00006 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00008 -0.00005 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="29">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="29">-0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000001 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="29">0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 -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="29">0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000001 -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="29">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="29">0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 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="29">-0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000001 -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="29">0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000001 -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">0.9681 -0.1998 0.1512 0.2481 0.8495 -0.4656 -0.0354 0.4882 0.872</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">0.8813 -0.4701 -0.0484 0.4514 0.8068 0.3813 -0.1402 -0.3579 0.9232</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">0.921 0.3637 -0.1394 -0.0503 0.4659 0.8834 -0.3862 0.8066 -0.4474</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">0.9936 -0.1121 -0.0135 0.0347 0.1893 0.9813 0.1074 0.9755 -0.1919</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">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">0.5014 0.3394 0.7959 0.7833 0.2125 -0.5842 -0.3674 0.9163 -0.1593</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">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">-0.2717 0.5182 0.811 0.7623 -0.3984 0.51 0.5874 0.7568 -0.2868</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">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">0.2812 -0.0345 0.959 0.7651 0.6112 -0.2024 -0.5792 0.7907 0.1983</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">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">0.0982 0.9467 -0.3069 0.478 0.2256 0.8489 0.8728 -0.2301 -0.4304</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">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">0.683 0.4817 0.549 -0.1992 0.8461 -0.4945 0.7027 -0.2284 -0.6739</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">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">0.3296 -0.4642 0.8221 -0.4914 0.6592 0.5692 0.8062 0.5916 0.0108</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">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">-0.1061 0.771 0.6279 0.7117 -0.3821 0.5895 0.6945 0.5094 -0.5082</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">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">0.7863 0.0525 0.6156 -0.5224 0.5886 0.617 0.3299 0.8067 -0.4902</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">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">0.9898 -0.0317 0.1386 -0.1418 -0.1566 0.9774 0.0093 0.9872 0.1595</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">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">0.8964 -0.4032 -0.1842 0.3866 0.9144 -0.1201 0.2168 0.0364 0.9755</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">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">-0.1832 0.1044 0.9775 0.8889 -0.4072 0.2101 0.4199 0.9074 -0.0182</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">0.718 0.2336 -0.6557 -0.2276 0.969 0.0959 0.6578 0.0804 0.7489</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">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">-0.2704 -0.6339 0.7246 -0.4338 0.7521 0.4961 0.8595 0.1802 0.4784</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">0.5422 -0.019 0.84 -0.0949 0.992 0.0836 0.8349 0.1251 -0.536</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">-0.4162 -0.4003 0.8164 0.871 0.0821 0.4843 -0.2609 0.9127 0.3145</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">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">0.8261 -0.2232 0.5175 -0.3666 0.4846 0.7942 0.428 0.8458 -0.3185</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">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">-0.0249 0.9982 -0.0546 -0.5897 0.0294 0.8071 0.8073 0.0523 0.5879</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">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">0.433 0.4429 0.7851 -0.533 -0.5765 0.6192 0.7269 -0.6866 -0.0135</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">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">0.2399 -0.3293 0.9133 0.9706 0.0997 -0.219 -0.0189 0.939 0.3435</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">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">0.7316 0.0647 0.6786 0.3883 0.7787 -0.4929 -0.5603 0.6241 0.5446</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">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">0.9219 -0.3229 -0.2141 0.1004 0.7329 -0.6729 0.3742 0.5989 0.7081</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">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">0.2693 -0.3062 0.9131 0.2473 0.9383 0.2418 0.9308 -0.1607 -0.3284</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">0.4717 0.6734 0.5692 -0.2007 0.7106 -0.6744 0.8586 -0.2039 -0.4703</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">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">0.0144 -0.6876 0.7259 0.199 0.7135 0.6718 0.9799 -0.1348 -0.1471</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>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l716">Rotating derivatives to standard orientation.</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT10946.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Jun 20 00:11:52 2025</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="48">-19.23371 -10.33798 -10.33710 -10.33117 -10.33078 -10.32761 -10.32738 -10.31816 -10.31150 -10.30982 -10.30276 -10.27454 -10.27290 -1.10597 -1.04770 -0.89066 -0.88290 -0.83440 -0.81778 -0.79822 -0.71726 -0.70665 -0.69832 -0.65451 -0.62879 -0.59652 -0.58140 -0.57165 -0.54943 -0.54598 -0.53643 -0.52279 -0.51831 -0.50431 -0.48717 -0.47088 -0.46913 -0.46100 -0.44669 -0.44141 -0.43508 -0.42310 -0.40855 -0.38739 -0.34765 -0.33550 -0.31917 -0.23781</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="214">0.01754 0.11954 0.12491 0.14619 0.15054 0.15905 0.17338 0.17698 0.18183 0.19035 0.19251 0.20246 0.20844 0.21315 0.22192 0.23796 0.24254 0.24672 0.25216 0.26028 0.26181 0.26759 0.29660 0.31027 0.31725 0.32154 0.35072 0.35727 0.37114 0.38569 0.40288 0.44423 0.44920 0.48168 0.49240 0.49705 0.51586 0.52219 0.54025 0.56125 0.56632 0.58071 0.59689 0.59950 0.60905 0.61339 0.62122 0.63445 0.65381 0.65983 0.67130 0.68614 0.68776 0.69992 0.70705 0.70897 0.71134 0.71904 0.72989 0.73312 0.73630 0.74426 0.74983 0.75163 0.75894 0.76231 0.76627 0.77022 0.77415 0.77651 0.78475 0.78763 0.80034 0.80654 0.81184 0.82611 0.83065 0.85878 0.87187 0.87427 0.89585 0.91192 0.93085 0.95619 0.98339 0.99297 1.02950 1.04049 1.04997 1.07289 1.08398 1.09684 1.14686 1.16959 1.23330 1.24523 1.27052 1.30751 1.32403 1.33687 1.38755 1.39778 1.42362 1.45630 1.48022 1.51441 1.52788 1.54774 1.56998 1.58238 1.59067 1.60866 1.64432 1.66016 1.68269 1.69504 1.70612 1.74049 1.74826 1.75817 1.77317 1.78029 1.79681 1.80470 1.81396 1.82183 1.83775 1.84556 1.85931 1.86828 1.87272 1.88695 1.89961 1.90861 1.90959 1.92828 1.93976 1.94603 1.95496 1.95863 1.96624 1.97558 1.98088 1.98978 1.99770 2.00498 2.03058 2.03280 2.04363 2.05659 2.06822 2.07403 2.10808 2.12055 2.14487 2.16508 2.16917 2.18156 2.20292 2.21809 2.22697 2.24656 2.29547 2.30867 2.32852 2.33872 2.34433 2.35912 2.36966 2.39892 2.41039 2.42548 2.46072 2.47559 2.50806 2.52126 2.53307 2.56825 2.57433 2.62877 2.64086 2.65273 2.67646 2.69989 2.72045 2.73777 2.74497 2.75487 2.80030 2.82041 2.85241 2.87120 2.90299 2.92440 2.94234 2.96944 2.97939 2.98338 2.99689 3.00229 3.01047 3.01708 3.03799 3.06930 3.07107 3.12166 3.13196 3.16458 3.18772 3.22666 3.24317 3.30345 3.48597 3.59432</array>
                     <array dataType="xsd:double" dictRef="g:betaocc" size="48">-19.23371 -10.33798 -10.33710 -10.33117 -10.33078 -10.32761 -10.32738 -10.31816 -10.31150 -10.30982 -10.30276 -10.27454 -10.27290 -1.10597 -1.04770 -0.89066 -0.88290 -0.83440 -0.81778 -0.79822 -0.71726 -0.70665 -0.69832 -0.65451 -0.62879 -0.59652 -0.58140 -0.57165 -0.54943 -0.54598 -0.53643 -0.52279 -0.51831 -0.50431 -0.48717 -0.47088 -0.46913 -0.46100 -0.44669 -0.44141 -0.43508 -0.42310 -0.40855 -0.38739 -0.34765 -0.33550 -0.31917 -0.23781</array>
                     <array dataType="xsd:double" dictRef="g:betavirt" size="214">0.01754 0.11954 0.12491 0.14619 0.15054 0.15905 0.17338 0.17698 0.18183 0.19035 0.19251 0.20246 0.20844 0.21315 0.22192 0.23796 0.24254 0.24672 0.25216 0.26028 0.26181 0.26759 0.29660 0.31027 0.31725 0.32154 0.35072 0.35727 0.37114 0.38569 0.40288 0.44423 0.44920 0.48168 0.49240 0.49705 0.51586 0.52219 0.54025 0.56125 0.56632 0.58071 0.59689 0.59950 0.60905 0.61339 0.62122 0.63445 0.65381 0.65983 0.67130 0.68614 0.68776 0.69992 0.70705 0.70897 0.71134 0.71904 0.72989 0.73312 0.73630 0.74426 0.74983 0.75163 0.75894 0.76231 0.76627 0.77022 0.77415 0.77651 0.78475 0.78763 0.80034 0.80654 0.81184 0.82611 0.83065 0.85878 0.87187 0.87427 0.89585 0.91192 0.93085 0.95619 0.98339 0.99297 1.02950 1.04049 1.04997 1.07289 1.08398 1.09684 1.14686 1.16959 1.23330 1.24523 1.27052 1.30751 1.32403 1.33687 1.38755 1.39778 1.42362 1.45630 1.48022 1.51441 1.52788 1.54774 1.56998 1.58238 1.59067 1.60866 1.64432 1.66016 1.68269 1.69504 1.70612 1.74049 1.74826 1.75817 1.77317 1.78029 1.79681 1.80470 1.81396 1.82183 1.83775 1.84556 1.85931 1.86828 1.87272 1.88695 1.89961 1.90861 1.90959 1.92828 1.93976 1.94603 1.95496 1.95863 1.96624 1.97558 1.98088 1.98978 1.99770 2.00498 2.03058 2.03280 2.04363 2.05659 2.06822 2.07403 2.10808 2.12055 2.14487 2.16508 2.16917 2.18156 2.20292 2.21809 2.22697 2.24656 2.29547 2.30867 2.32852 2.33872 2.34433 2.35912 2.36966 2.39892 2.41039 2.42548 2.46072 2.47559 2.50806 2.52126 2.53307 2.56825 2.57433 2.62877 2.64086 2.65273 2.67646 2.69989 2.72045 2.73777 2.74497 2.75487 2.80030 2.82041 2.85241 2.87120 2.90299 2.92440 2.94234 2.96944 2.97939 2.98338 2.99689 3.00229 3.01047 3.01708 3.03799 3.06930 3.07107 3.12166 3.13196 3.16458 3.18772 3.22666 3.24317 3.30345 3.48597 3.59432</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole" dataType="xsd:double" dictRef="x:d" size="3">1.62147779e+00 6.33129792e-02 -2.58258343e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz" dataType="xsd:double" dictRef="cc:polarizability" size="6">2.09866566e+02 -7.33479561e+00 1.30302864e+02 8.84870458e+00 5.83629739e+00 1.01663447e+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">-246.4304 -7.0457 -0.0003 0.0003 0.0006 3.3620 7.7990 49.8090 55.4455</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations" id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="81">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</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="cc:irrep" size="81">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
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                     <scalar dataType="xsd:string" dictRef="cc:zpe.thermalcorrener" units="nonsi:hartree">0.262563</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.263508</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.213207</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-541.102448</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:zpe.sumelectthermal" units="nonsi:hartree">-541.090938</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-541.089994</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-541.140295</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">164.761</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">46.092</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">105.868</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">41.405</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">31.112</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">162.984</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">40.130</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">33.350</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.595</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.978</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.825</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.596</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.975</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.613</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.604</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.949</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.445</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.620</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.898</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.618</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.631</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.860</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.275</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.641</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.829</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.062</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.650</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.803</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.919</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.708</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.629</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.294</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.711</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.619</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.269</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.735</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.553</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.120</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.776</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.444</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.919</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.818</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.339</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.767</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.825</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.322</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.744</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.935</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.079</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.489</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.944</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.060</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.473</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.957</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.033</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.451</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalbot">
                        <scalar dataType="xsd:double" dictRef="cc:q.total">0.854858e-98</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.total">-98.068106</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.total">-225.810159</scalar>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.256104e+18</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">17.408416</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">40.084359</scalar>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.198248e+04</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">3.297210</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">7.592106</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.918686e+08</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">7.963167</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.335870</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.140617e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.148039</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">14.156383</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">4.1214 0.1609 -0.6564</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.1764</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-82.8190 -76.7823 -77.3880</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.5060 1.8381 2.2276</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.8226 2.2141 1.6084 2.5060 1.8381 2.2276</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">43.8449 5.8226 1.6550 -14.6354 2.1204 -14.5730 3.1154 -0.4817 0.4709 2.5367</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2992.5751 -625.9732 -278.5505 25.8916 34.8484 3.1365 11.9119 -9.5234 5.5915 -556.1958 -517.1582 -145.9886 4.7004 -11.4457 5.3361</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="216">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals:</array>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="214">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="216">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals:</array>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="214">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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>
               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="48">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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>
               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="48">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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>
               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="48">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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>
               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="48">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:electronicstate">1-A</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-541.3535012</scalar>
                  <scalar dataType="xsd:string" dictRef="x:S2">0.</scalar>
                  <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">7.119E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.509E-7</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.2510536</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.2625635</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ETot">-541.0909378</scalar>
                  <scalar dataType="xsd:string" dictRef="x:HTot">-541.0899936</scalar>
                  <scalar dataType="xsd:string" dictRef="x:GTot">-541.1402947</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H16O1)]</scalar>
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3" units="nonsi:debye">1.6214778 0.0633127 -0.2582583</array>
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                  <array dataType="xsd:double" delimiter="|" dictRef="cc:polarizability" size="6" units="nonsi:unknown">209.8665632|-7.3348117|130.3028668|8.8487058|5.8362956|101.6634475</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
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                     <property dictRef="cc:force">
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               </atomArray>
               <bondArray/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">160.1278</scalar>
               </property>
            <formula convention="iupac:inchi" inline="InChI=1/12C.O.16H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;26;29;8;9;10;11;12;13;14;15;16;17;22;23;24;25;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0167,-.1132,-.1061;1.2759,-.4752,1.3567;2.2824,-.9902,.4107;3.5424,-.2111,.1132;3.0744,1.2473,-.0997;1.6515,1.1406,-.6856;1.3958,-1.4768,-.6608;.542,-1.1785,1.7731;1.5727,.3218,2.0458;4.2836,-.2986,.9217;4.0079,-.6138,-.7994;3.7598,1.8253,-.7376;3.0393,1.7696,.8694;1.0367,2.026,-.4707;1.6797,1.0397,-1.7819;1.8042,-1.5232,-1.6758;.6599,-2.2643,-.4275;-1.055,.018,-.1956;-1.4993,1.2233,.1755;-1.7462,-1.08,-.5206;-2.9707,1.3088,-.1573;-1.0311,1.8647,.9276;-1.4899,-1.7707,-1.3271;-3.1313,1.3319,-1.2524;-3.4492,2.1926,.2867;-3.1601,-1.0885,.0475;-3.8115,-1.5194,-.7393;-3.2703,-1.723,.9438;-3.6312,.1877,.4219;</scalar>
</formula>
</molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-N6012</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">ZW519</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">J-TS-cyclohexadiene-O-2-fo_tight_redo</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:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">81</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H16O)]</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">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#P</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Geom=AllCheck</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Guess=TCheck</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCRF=Check</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GenChk</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">UwB97XD/def2SVP</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
               <atomArray>
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                        <scalar dataType="xsd:integer">0</scalar>
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                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C" id="a6" x3="1.65145" y3="1.140584" z3="-0.685572">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C" id="a7" x3="1.395792" y3="-1.476842" z3="-0.66076">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
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                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a9" x3="1.572743" y3="0.321773" z3="2.045815">
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
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                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
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                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
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                  </atom>
                  <atom elementType="C" id="a26" x3="-3.160093" y3="-1.088464" z3="0.047517">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a27" x3="-3.811452" y3="-1.519438" z3="-0.739325">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a28" x3="-3.27031" y3="-1.722965" z3="0.943836">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O" id="a29" x3="-3.631194" y3="0.187706" z3="0.421881">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray/>
               <formula concise="C12H16O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">160.1278</scalar>
               </property>
            <formula convention="iupac:inchi" inline="InChI=1/12C.O.16H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;26;29;8;9;10;11;12;13;14;15;16;17;22;23;24;25;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0167,-.1132,-.1061;1.2759,-.4752,1.3567;2.2824,-.9902,.4107;3.5424,-.2111,.1132;3.0744,1.2473,-.0997;1.6515,1.1406,-.6856;1.3958,-1.4768,-.6608;.542,-1.1785,1.7731;1.5727,.3218,2.0458;4.2836,-.2986,.9217;4.0079,-.6138,-.7994;3.7598,1.8253,-.7376;3.0393,1.7696,.8694;1.0367,2.026,-.4707;1.6797,1.0397,-1.7819;1.8042,-1.5232,-1.6758;.6599,-2.2643,-.4275;-1.055,.018,-.1956;-1.4993,1.2233,.1755;-1.7462,-1.08,-.5206;-2.9707,1.3088,-.1573;-1.0311,1.8647,.9276;-1.4899,-1.7707,-1.3271;-3.1313,1.3319,-1.2524;-3.4492,2.1926,.2867;-3.1601,-1.0885,.0475;-3.8115,-1.5194,-.7393;-3.2703,-1.723,.9438;-3.6312,.1877,.4219;</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">J-TS-cyclohexadiene-O-2-fo_tight_redo</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="29">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</array>
                     <array cmlx:templateRef="iatwgt" dataType="xsd:integer" dictRef="x:x" size="29">12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 12 12 12 12 1 1 1 1 12 1 1 16</array>
                     <array cmlx:templateRef="atmwgt" dataType="xsd:double" dictRef="x:x" size="29">12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146</array>
                     <array cmlx:templateRef="nucspn" dataType="xsd:integer" dictRef="x:x" size="29">0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 1 1 1 0 1 1 0</array>
                     <array cmlx:templateRef="atzeff" dataType="xsd:double" dictRef="x:x" size="29">3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 5.6000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe)</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Structure from the checkpoint file:  "/work/9545143.1.houk_pod_xgold.q/Gau-19958.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="32">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 1 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 18 18 19 19 20 20 21 21 21 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">2 3 6 7 18 3 8 9 4 7 5 10 11 6 12 13 14 15 16 17 19 20 21 22 23 26 24 25 29 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.529 1.6243 1.5201 1.5202 2.0778 1.4742 1.0985 1.0946 1.511 1.4735 1.5464 1.1003 1.1008 1.5426 1.1003 1.1015 1.0991 1.1014 1.0951 1.1027 1.3372 1.3374 1.511 1.0937 1.0924 1.5238 1.1071 1.0987 1.4243 1.1087 1.1037 1.4109</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="62">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">2 2 2 3 3 6 6 7 1 1 3 3 8 1 2 2 4 3 3 3 5 5 10 4 4 4 6 6 12 1 1 1 5 5 14 1 1 3 3 16 1 1 19 18 18 21 18 18 23 19 19 19 24 24 25 20 20 20 27 27 28 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 26 26 26 26 26 26 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">6 7 18 6 18 7 18 18 8 9 8 9 9 4 4 7 7 5 10 11 10 11 11 6 12 13 12 13 13 5 14 15 14 15 15 16 17 16 17 17 19 20 20 21 22 22 23 26 26 24 25 29 25 29 29 27 28 29 28 29 29 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="62">119.2914 95.4159 103.0154 103.9615 145.5639 119.7778 110.3561 106.8282 113.6403 118.412 118.4102 118.2406 114.1227 107.9817 121.0373 99.8541 121.9289 105.1337 112.0904 109.1056 112.3308 111.0268 107.1708 105.4369 112.7513 109.6167 113.0011 109.7306 106.3102 107.3058 110.8757 108.3429 112.7043 111.147 106.422 117.9802 113.3884 117.6212 118.9171 114.5025 112.1021 118.2927 129.4682 108.2698 125.2494 122.3579 125.2516 113.1768 119.3035 111.1164 112.3692 108.5102 108.6531 110.5698 105.4849 106.4238 113.4925 113.809 107.111 110.1055 105.7334 116.6966</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="95">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="95">6 6 7 7 18 18 6 18 2 2 2 3 3 3 7 7 7 18 18 18 2 2 6 6 18 18 2 2 3 3 6 6 7 7 8 8 9 9 1 1 1 2 2 2 7 7 7 2 2 4 4 3 3 3 10 10 10 11 11 11 4 4 4 12 12 12 13 13 13 1 1 20 20 1 1 19 19 18 18 18 22 22 22 18 18 18 23 23 23 19 24 25 20 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="95">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="95">2 2 2 2 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 18 18 18 18 18 18 18 18 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 19 19 19 19 20 20 20 20 21 21 21 21 21 21 26 26 26 26 26 26 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="95">8 9 8 9 8 9 4 4 5 14 15 5 14 15 5 14 15 5 14 15 16 17 16 17 16 17 19 20 19 20 19 20 19 20 4 7 4 7 5 10 11 5 10 11 5 10 11 16 17 16 17 6 12 13 6 12 13 6 12 13 1 14 15 1 14 15 1 14 15 21 22 21 22 23 26 23 26 24 25 29 24 25 29 27 28 29 27 28 29 26 26 26 21 21 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="95">160.9916 22.9162 -70.3126 151.6119 38.3735 -99.7019 0.2204 -174.9615 38.8066 -84.6639 158.8991 -19.3708 -142.8413 100.7217 -77.6598 158.8698 42.4328 157.7252 34.2548 -82.1822 -151.0367 71.1089 -22.6871 -160.5415 103.5952 -34.2592 84.885 -91.2603 131.4815 -44.6639 -43.5309 140.3238 -175.262 8.5927 -161.9634 61.0662 -17.0811 -154.0515 18.7482 141.0618 -100.3984 -45.2448 77.0688 -164.3914 82.3676 -155.3188 -36.779 154.0338 -60.4981 17.5777 163.0458 -30.7581 -154.4949 87.2913 -152.9161 83.3471 -34.8667 87.0959 -36.6409 -154.8547 31.6767 154.0174 -86.6141 155.2552 -82.4042 36.9644 -86.2961 36.0445 155.413 169.8609 -32.7002 -14.5369 142.902 -44.1923 153.1505 140.4356 -22.2216 -68.7845 169.2305 52.9835 132.9877 11.0028 -105.2443 140.8571 -101.5888 19.406 -22.9337 94.6204 -144.3848 -57.0706 65.0313 -177.6814 20.0919 -99.289 145.3299</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="95">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">saddle point</scalar>
                     <array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="9">Step number 1 out of a maximum of 2</array>
                     <array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="9">Second derivative matrix not updated -- analytic derivatives used.</array>
                     <array cmlx:templateRef="eigenvaluelist" dataType="xsd:double" dictRef="" size="81">-0.02035 0.00213 0.00249 0.00266 0.00477 0.00616 0.00839 0.00955 0.01109 0.01698 0.01879 0.01912 0.02057 0.02639 0.02746 0.03002 0.03234 0.03348 0.03518 0.03642 0.03891 0.03922 0.04070 0.04551 0.05101 0.05513 0.05561 0.05716 0.05842 0.05989 0.06115 0.06266 0.06459 0.06685 0.07047 0.07515 0.08153 0.08988 0.09412 0.09655 0.09897 0.10377 0.10739 0.11138 0.11492 0.12944 0.14311 0.14853 0.15306 0.18372 0.20348 0.21814 0.22089 0.23587 0.24180 0.25778 0.26681 0.28067 0.28638 0.29113 0.30928 0.31727 0.32003 0.32622 0.33659 0.33816 0.33895 0.34010 0.34132 0.34352 0.34491 0.34570 0.34745 0.35200 0.35510 0.35754 0.35968 0.36091 0.36368 0.56848 0.58122</array>
                     <module cmlx:templateRef="negativeeigenvaluelist">
                        <scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">R5        R2        D22       D17       D3</scalar>
                        <scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">1                   -0.87775   0.17595   0.10395   0.10052  -0.09938</scalar>
                        <scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">D2        D23       A43       D15       D16</scalar>
                     </module>
                     <array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="8">Angle between quadratic step and forces= 90.00 degrees.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="1">0.00000087</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="1">0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="189">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 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 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</array>
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                  </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">0.000000 0.000000 0.000004 0.000001</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000015 0.000010 0.000060 0.000040</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
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                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.636755e-14</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="32">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 1 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 18 18 19 19 20 20 21 21 21 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">2 3 6 7 18 3 8 9 4 7 5 10 11 6 12 13 14 15 16 17 19 20 21 22 23 26 24 25 29 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.529 1.6243 1.5201 1.5202 2.0778 1.4742 1.0985 1.0946 1.511 1.4735 1.5464 1.1003 1.1008 1.5426 1.1003 1.1015 1.0991 1.1014 1.0951 1.1027 1.3372 1.3374 1.511 1.0937 1.0924 1.5238 1.1071 1.0987 1.4243 1.1087 1.1037 1.4109</array>
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                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="62">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">2 2 2 3 3 6 6 7 1 1 3 3 8 1 2 2 4 3 3 3 5 5 10 4 4 4 6 6 12 1 1 1 5 5 14 1 1 3 3 16 1 1 19 18 18 21 18 18 23 19 19 19 24 24 25 20 20 20 27 27 28 21</array>
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                     </list>
                     <list cmlx:templateRef="dihed">
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                        <array dataType="xsd:integer" dictRef="g:atom3" size="94">2 2 2 2 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 18 18 18 18 18 18 18 18 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 19 19 19 19 20 20 20 20 21 21 21 21 21 21 26 26 26 26 26 26 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="94">8 9 8 9 8 9 4 4 5 14 15 5 14 15 5 14 15 5 14 15 16 17 16 17 16 17 19 20 19 20 19 20 19 20 4 7 4 7 5 10 11 5 10 11 5 10 11 16 17 16 17 6 12 13 6 12 13 6 12 13 1 14 15 1 14 15 1 14 15 21 22 21 22 23 26 23 26 24 25 29 24 25 29 27 28 29 27 28 29 26 26 26 21 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="94">160.9916 22.9162 -70.3126 151.6119 38.3735 -99.7019 0.2204 -174.9615 38.8066 -84.6639 158.8991 -19.3708 -142.8413 100.7217 -77.6598 158.8698 42.4328 157.7252 34.2548 -82.1822 -151.0367 71.1089 -22.6871 -160.5415 103.5952 -34.2592 84.885 -91.2603 131.4815 -44.6639 -43.5309 140.3238 -175.262 8.5927 -161.9634 61.0662 -17.0811 -154.0515 18.7482 141.0618 -100.3984 -45.2448 77.0688 -164.3914 82.3676 -155.3188 -36.779 154.0338 -60.4981 17.5777 163.0458 -30.7581 -154.4949 87.2913 -152.9161 83.3471 -34.8667 87.0959 -36.6409 -154.8547 31.6767 154.0174 -86.6141 155.2552 -82.4042 36.9644 -86.2961 36.0445 155.413 169.8609 -32.7002 -14.5369 142.902 -44.1923 153.1505 140.4356 -22.2216 -68.7845 169.2305 52.9835 132.9877 11.0028 -105.2443 140.8571 -101.5888 19.406 -22.9337 94.6204 -144.3848 -57.0706 65.0313 -177.6814 20.0919 -99.289</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="94">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">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>
                     <list cmlx:templateRef="symmadaptcart">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">275</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <list cmlx:templateRef="symmadapt">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">262</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">262</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">437</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">275</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">48</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">798.0222603896</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">-0.0217977925</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 1.529016 0.000000 1.624306 1.474156 0.000000 2.537056 2.598646 1.510950 0.000000 2.466801 2.884955 2.427840 1.546419 0.000000 1.520070 2.631112 2.477983 2.457802 1.542556 0.000000 1.520201 2.255589 1.473457 2.609386 3.248642 2.629999 0.000000 2.211698 1.098495 2.218274 3.562819 3.975616 3.557292 2.596473 0.000000 2.264699 1.094638 2.213248 2.810429 2.777579 2.852565 3.254516 1.840595 0.000000 3.429739 3.044128 2.178089 1.100304 2.212484 3.403318 3.497408 3.936899 2.999555 0.000000 3.111035 3.483075 2.140895 1.100768 2.196509 2.939994 2.754498 4.353109 3.860132 1.771296 0.000000 3.417746 3.980992 3.380607 2.217709 1.100327 2.217352 4.061849 5.067656 3.845941 2.745616 2.452444 0.000000 2.930427 2.895953 2.898280 2.179065 1.101459 2.177129 3.947432 3.968017 2.372996 2.414198 3.066543 1.762006 0.000000 2.170092 3.106878 3.380281 3.409408 2.212749 1.099094 3.526301 3.943136 3.086188 4.229018 3.988025 2.743488 2.423262 0.000000 2.139467 3.508446 3.048263 2.936973 2.195055 1.101358 2.769624 4.342056 3.895975 3.985078 3.019926 2.456531 3.067738 1.762224 0.000000 2.252208 3.251680 2.206034 2.818418 3.431244 2.845979 1.095121 3.688775 4.160297 3.793974 2.539993 3.989629 4.341254 3.825947 2.568137 0.000000 2.204075 2.600640 2.226756 3.580002 4.274191 3.555689 1.102732 2.456670 3.692973 4.337667 3.751217 5.141038 4.859629 4.306994 3.713645 1.848511 0.000000 2.077764 2.843584 3.538709 4.613405 4.309569 2.970691 2.908088 2.803168 3.467176 5.463416 5.137729 5.171277 4.578864 2.912532 3.322457 3.569417 2.864123 0.000000 2.862878 3.461552 4.388288 5.242192 4.582097 3.267384 4.046244 3.533864 3.707903 6.026225 5.886863 5.371648 4.623798 2.737393 3.737858 4.678037 4.146017 1.337219 0.000000 2.956373 3.608708 4.135847 5.396802 5.369507 4.062260 3.170045 3.241326 4.423389 6.248915 5.779673 6.229242 5.740500 4.170580 4.221475 3.759806 2.683394 1.337450 2.418801 0.000000 4.233740 4.848606 5.762314 6.693597 6.045746 4.655326 5.203858 4.717244 5.145001 7.508217 7.267065 6.775215 6.114519 4.083145 4.933412 5.755539 5.101166 2.310419 1.510978 2.708854 0.000000 3.028777 3.313810 4.404168 5.088068 4.276833 3.212834 4.424694 3.528501 3.226569 5.738046 5.875042 5.072132 4.071916 2.501355 3.920462 5.127726 4.663001 2.161580 1.093686 3.358446 2.290873 0.000000 3.243678 4.065783 4.226071 5.461717 5.607835 4.330715 2.976141 3.753716 5.013458 6.368455 5.642911 6.390445 6.154056 4.640236 4.260468 3.321679 2.382132 2.160721 3.349971 1.092424 3.611818 4.302318 0.000000 4.539633 5.431058 6.121008 6.984535 6.312431 4.820017 5.360358 5.380387 5.833218 7.897190 7.413425 6.927883 6.539907 4.297091 4.848859 5.717475 5.290192 2.674736 2.171165 2.875941 1.107079 3.073600 3.510826 0.000000 5.041335 5.530705 6.557231 7.395260 6.603028 5.297955 6.151124 5.431691 5.640398 8.148919 8.041350 7.290611 6.528322 4.552397 5.649210 6.727286 6.103991 3.270177 2.180298 3.776468 1.098675 2.522988 4.706532 1.791860 0.000000 4.291918 4.665629 5.455531 6.759974 6.659336 5.353226 4.626940 4.085462 5.327448 7.536361 7.233451 7.549257 6.875835 5.251794 5.594613 5.272839 4.024997 2.390578 2.849368 1.523783 2.413476 3.745419 2.268204 2.747469 3.302491 0.000000 5.068519 5.600435 6.224012 7.517805 7.448446 6.076340 5.208011 5.037932 6.335347 8.353406 7.871859 8.277140 7.767836 6.012209 6.147285 5.693179 4.543695 3.202717 3.702106 2.122813 3.007454 4.686273 2.407988 2.975867 3.868275 1.108660 0.000000 4.698122 4.732376 5.626207 7.027692 7.082882 5.922720 4.940426 3.939232 5.371264 7.687073 7.565822 8.052318 7.212169 5.882670 6.290065 5.714274 4.197634 3.039241 3.522404 2.209265 3.239442 4.229127 2.886088 3.764931 3.974393 1.103687 1.779687 0.000000 4.687466 5.039149 6.029824 7.191287 6.808826 5.480945 5.404943 4.594310 5.453082 7.945459 7.777515 7.658511 6.870133 5.095601 5.812771 6.072128 5.014703 2.654638 2.382860 2.459353 1.424268 3.135055 3.388169 2.088579 2.017718 1.410920 2.072494 2.013290 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich" dataType="xsd:string" dictRef="g:stoichiometry">C12H16O</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C" id="a1" x3="1.016721" y3="-0.113164" z3="-0.106052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a2" x3="1.27591" y3="-0.475239" z3="1.356689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a3" x3="2.282447" y3="-0.990221" z3="0.410743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a4" x3="3.542387" y3="-0.211128" z3="0.113191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a5" x3="3.074421" y3="1.247329" z3="-0.099706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="1.65145" y3="1.140585" z3="-0.685573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="1.395792" y3="-1.476841" z3="-0.66076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a8" x3="0.541969" y3="-1.178533" z3="1.773099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a9" x3="1.572744" y3="0.321773" z3="2.045815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a10" x3="4.283608" y3="-0.29856" z3="0.921656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a11" x3="4.007903" y3="-0.613761" z3="-0.799426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a12" x3="3.759788" y3="1.825316" z3="-0.737611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a13" x3="3.039336" y3="1.769629" z3="0.869409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a14" x3="1.036696" y3="2.025977" z3="-0.47071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a15" x3="1.679694" y3="1.039739" z3="-1.78194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a16" x3="1.804172" y3="-1.523184" z3="-1.67583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a17" x3="0.659914" y3="-2.264287" z3="-0.427459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="-1.054965" y3="0.01796" z3="-0.195646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="-1.49934" y3="1.223335" z3="0.175513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="-1.746183" y3="-1.079959" z3="-0.520553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="-2.970738" y3="1.308842" z3="-0.15725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-1.031056" y3="1.864651" z3="0.927557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="-1.489865" y3="-1.770711" z3="-1.327121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-3.1313" y3="1.331869" z3="-1.252383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="-3.449155" y3="2.192644" z3="0.286707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="-3.160092" y3="-1.088465" z3="0.047517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="-3.811451" y3="-1.519438" z3="-0.739325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="-3.270309" y3="-1.722965" z3="0.943835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a29" x3="-3.631193" y3="0.187705" z3="0.421881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C12H16O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">160.1278</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/12C.O.16H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;26;29;8;9;10;11;12;13;14;15;16;17;22;23;24;25;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0167,-.1132,-.1061;1.2759,-.4752,1.3567;2.2824,-.9902,.4107;3.5424,-.2111,.1132;3.0744,1.2473,-.0997;1.6515,1.1406,-.6856;1.3958,-1.4768,-.6608;.542,-1.1785,1.7731;1.5727,.3218,2.0458;4.2836,-.2986,.9217;4.0079,-.6138,-.7994;3.7598,1.8253,-.7376;3.0393,1.7696,.8694;1.0367,2.026,-.4707;1.6797,1.0397,-1.7819;1.8042,-1.5232,-1.6758;.6599,-2.2643,-.4275;-1.055,.018,-.1956;-1.4993,1.2233,.1755;-1.7462,-1.08,-.5206;-2.9707,1.3088,-.1573;-1.0311,1.8647,.9276;-1.4899,-1.7707,-1.3271;-3.1313,1.3319,-1.2524;-3.4492,2.1926,.2867;-3.1601,-1.0885,.0475;-3.8115,-1.5194,-.7393;-3.2703,-1.723,.9438;-3.6312,.1877,.4219;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">2.0404324 0.4543734 0.4108874</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>
                        <scalar dataType="xsd:string" dictRef="g:basis">One-electron integral symmetry used in STVInt</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=   274   274   274   274   274 MxSgAt=    29 MxSgA2=    29.</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">-541.353501245453</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-541.353501245</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">5.352986390088e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.850361106962e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.757085041101e+02</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=  3221225472 LenX=  3221067094 LenY=  3220991028</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=    29.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     30 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=11111111111111111111111111111</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">8727 words used for storage of precomputed grid.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Keep R1 and R2 ints in memory in canonical form, NReq=2396449811.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">wScrn=  0.000000 ICntrl=       600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NMat0=    1 NMatS0=  34453 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Symmetry not used in FoFCou.</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=    3221225472 using IRadAn=       1.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solving linear equations simultaneously, MaxMat=       0.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">There are    90 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">87 vectors produced by pass  0 Test12= 2.28D-14 1.11D-09 XBig12= 2.39D+02 8.10D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form    87 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">87 vectors produced by pass  1 Test12= 2.28D-14 1.11D-09 XBig12= 2.67D+01 4.39D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">87 vectors produced by pass  2 Test12= 2.28D-14 1.11D-09 XBig12= 6.82D-01 6.54D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">87 vectors produced by pass  3 Test12= 2.28D-14 1.11D-09 XBig12= 6.81D-03 7.25D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">87 vectors produced by pass  4 Test12= 2.28D-14 1.11D-09 XBig12= 5.33D-05 5.10D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">87 vectors produced by pass  5 Test12= 2.28D-14 1.11D-09 XBig12= 3.13D-07 3.53D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">78 vectors produced by pass  6 Test12= 2.28D-14 1.11D-09 XBig12= 1.51D-09 2.09D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">23 vectors produced by pass  7 Test12= 2.28D-14 1.11D-09 XBig12= 7.49D-12 4.99D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  8 Test12= 2.28D-14 1.11D-09 XBig12= 5.93D-14 2.30D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">2 vectors produced by pass  9 Test12= 2.28D-14 1.11D-09 XBig12= 1.09D-15 1.08D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass 10 Test12= 2.28D-14 1.11D-09 XBig12= 6.18D-17 1.34D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 1.78D-14</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension   629 with    90 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      147.28 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">209.867 -7.335 130.303 8.849 5.836 101.663</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">201.740 -14.149 160.712 9.727 9.289 125.840</array>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="29">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</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="29">C C C C C C C H H H H H H H H H H C C C C H H H H C H H O</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="29">13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 13 13 13 13 1 1 1 1 13 1 1 17</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="29">-0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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="29">-0.00002 -0.00003 0.00013 -0.00003 0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00002 0.00001 -0.00000 -0.00000 0.00001 0.00002 0.00001 0.00002 0.00024 -0.00014 -0.00000 0.00002 0.00002 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00000</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="29">-0.00001 -0.00001 0.00005 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00009 -0.00005 -0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="29">-0.00001 -0.00001 0.00004 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00008 -0.00005 -0.00000 0.00001 0.00001 0.00001 -0.00001 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="29">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="29">-0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 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="29">0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 -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="29">0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000001 -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="29">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="29">0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 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="29">-0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000001 -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="29">0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000001 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">0.9608 -0.2212 0.1669 0.277 0.7887 -0.5489 -0.0102 0.5736 0.8191</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">0.8264 -0.4923 -0.2733 0.5485 0.8134 0.1934 0.1271 -0.3097 0.9423</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">0.9168 0.3643 -0.1638 -0.031 0.4738 0.8801 -0.3982 0.8017 -0.4457</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">0.9672 -0.2199 -0.1273 0.1815 0.2473 0.9518 0.1778 0.9437 -0.2791</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">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">0.741 0.2778 0.6113 -0.6188 -0.0708 0.7823 -0.2606 0.958 -0.1195</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">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">-0.3305 0.5576 0.7615 0.7658 -0.3132 0.5617 0.5517 0.7688 -0.3235</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">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">0.1765 -2.0E-4 0.9843 0.7782 0.6124 -0.1394 -0.6027 0.7906 0.1083</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">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">0.0202 0.9734 -0.2281 0.4367 0.1966 0.8779 0.8994 -0.1173 -0.4211</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">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">0.8394 0.2962 0.4558 -0.0168 0.8523 -0.5229 -0.5433 0.4312 0.7203</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">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">0.3103 -0.5118 0.8011 -0.4703 0.6497 0.5972 0.8262 0.5621 0.0391</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">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">-0.0474 0.7878 0.6141 0.6875 -0.4203 0.5922 0.7246 0.4503 -0.5217</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">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">0.8218 -0.0235 0.5692 -0.4535 0.5777 0.6786 0.3448 0.8159 -0.4641</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">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">0.9848 -0.0783 0.1552 -0.1695 -0.2357 0.9569 0.0383 0.9687 0.2454</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">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">0.9531 -0.2229 -0.2048 0.2108 0.9743 -0.0797 0.2173 0.0328 0.9756</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">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">-0.2894 0.184 0.9394 0.8991 -0.2845 0.3327 0.3284 0.9409 -0.0831</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">0.589 0.722 -0.3631 0.7245 -0.6708 -0.1585 0.358 0.1697 0.9182</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">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">-0.2069 -0.4961 0.8433 -0.5117 0.7895 0.3389 0.8339 0.3614 0.4172</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">0.1457 0.8963 0.4189 0.5245 -0.429 0.7354 0.8388 0.1125 -0.5326</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">-0.4241 -0.3999 0.8126 0.8669 0.0804 0.492 -0.2621 0.913 0.3125</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">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">0.6852 -0.3003 0.6636 -0.5216 0.4335 0.7348 0.5083 0.8496 -0.1404</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">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">-0.1459 0.9843 0.0992 -0.4816 -0.1583 0.862 0.8642 0.078 0.4971</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">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">0.447 0.4711 0.7604 -0.5183 -0.5564 0.6495 0.7291 -0.6844 -0.0046</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">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">0.0536 -0.1401 0.9887 0.8465 -0.5188 -0.1194 0.5296 0.8433 0.0908</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">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">0.7816 0.1274 0.6107 0.273 0.8104 -0.5184 -0.5609 0.5719 0.5986</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">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">0.9447 -0.3092 -0.1095 -0.141 -0.684 0.7158 0.2962 0.6607 0.6897</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">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">0.3335 -0.198 0.9217 0.1925 0.9714 0.139 0.9229 -0.131 -0.3621</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">0.4054 0.7506 0.5217 0.2142 -0.6328 0.7441 0.8887 -0.19 -0.4173</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">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">0.066 0.8562 -0.5125 0.1205 0.503 0.8559 0.9905 -0.1183 -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">28</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 /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4297.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Jun 20 00:18:02 2025</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="48">-19.23371 -10.33798 -10.33710 -10.33117 -10.33078 -10.32761 -10.32738 -10.31816 -10.31150 -10.30982 -10.30276 -10.27454 -10.27290 -1.10597 -1.04770 -0.89066 -0.88290 -0.83440 -0.81778 -0.79822 -0.71726 -0.70665 -0.69832 -0.65451 -0.62879 -0.59652 -0.58140 -0.57165 -0.54943 -0.54598 -0.53643 -0.52279 -0.51831 -0.50431 -0.48717 -0.47088 -0.46913 -0.46100 -0.44669 -0.44141 -0.43508 -0.42310 -0.40855 -0.38739 -0.34765 -0.33550 -0.31917 -0.23781</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="214">0.01754 0.11954 0.12491 0.14619 0.15054 0.15905 0.17338 0.17698 0.18183 0.19035 0.19251 0.20246 0.20844 0.21315 0.22192 0.23796 0.24254 0.24672 0.25216 0.26028 0.26181 0.26759 0.29660 0.31027 0.31725 0.32154 0.35072 0.35727 0.37114 0.38569 0.40288 0.44423 0.44920 0.48168 0.49240 0.49705 0.51586 0.52219 0.54025 0.56125 0.56632 0.58071 0.59689 0.59950 0.60905 0.61339 0.62122 0.63445 0.65381 0.65983 0.67130 0.68614 0.68776 0.69992 0.70705 0.70897 0.71134 0.71904 0.72989 0.73312 0.73630 0.74426 0.74983 0.75163 0.75894 0.76231 0.76627 0.77022 0.77415 0.77651 0.78475 0.78763 0.80034 0.80654 0.81184 0.82611 0.83065 0.85878 0.87187 0.87427 0.89585 0.91192 0.93085 0.95619 0.98339 0.99297 1.02950 1.04049 1.04997 1.07289 1.08398 1.09684 1.14686 1.16959 1.23330 1.24523 1.27052 1.30751 1.32403 1.33687 1.38755 1.39778 1.42362 1.45630 1.48022 1.51441 1.52788 1.54774 1.56998 1.58238 1.59067 1.60866 1.64432 1.66016 1.68269 1.69504 1.70612 1.74049 1.74826 1.75817 1.77317 1.78029 1.79681 1.80470 1.81396 1.82183 1.83775 1.84556 1.85931 1.86828 1.87272 1.88695 1.89961 1.90861 1.90959 1.92828 1.93976 1.94603 1.95496 1.95863 1.96624 1.97558 1.98088 1.98978 1.99770 2.00498 2.03058 2.03280 2.04363 2.05659 2.06822 2.07403 2.10808 2.12055 2.14487 2.16508 2.16917 2.18156 2.20292 2.21809 2.22697 2.24656 2.29547 2.30867 2.32852 2.33872 2.34433 2.35912 2.36966 2.39892 2.41039 2.42548 2.46072 2.47559 2.50806 2.52126 2.53307 2.56825 2.57433 2.62877 2.64086 2.65273 2.67646 2.69989 2.72045 2.73777 2.74497 2.75487 2.80030 2.82041 2.85241 2.87120 2.90299 2.92440 2.94234 2.96944 2.97939 2.98338 2.99689 3.00229 3.01047 3.01708 3.03799 3.06930 3.07107 3.12166 3.13196 3.16458 3.18772 3.22666 3.24317 3.30345 3.48597 3.59432</array>
                     <array dataType="xsd:double" dictRef="g:betaocc" size="48">-19.23371 -10.33798 -10.33710 -10.33117 -10.33078 -10.32761 -10.32738 -10.31816 -10.31150 -10.30982 -10.30276 -10.27454 -10.27290 -1.10597 -1.04770 -0.89066 -0.88290 -0.83440 -0.81778 -0.79822 -0.71726 -0.70665 -0.69832 -0.65451 -0.62879 -0.59652 -0.58140 -0.57165 -0.54943 -0.54598 -0.53643 -0.52279 -0.51831 -0.50431 -0.48717 -0.47088 -0.46913 -0.46100 -0.44669 -0.44141 -0.43508 -0.42310 -0.40855 -0.38739 -0.34765 -0.33550 -0.31917 -0.23781</array>
                     <array dataType="xsd:double" dictRef="g:betavirt" size="214">0.01754 0.11954 0.12491 0.14619 0.15054 0.15905 0.17338 0.17698 0.18183 0.19035 0.19251 0.20246 0.20844 0.21315 0.22192 0.23796 0.24254 0.24672 0.25216 0.26028 0.26181 0.26759 0.29660 0.31027 0.31725 0.32154 0.35072 0.35727 0.37114 0.38569 0.40288 0.44423 0.44920 0.48168 0.49240 0.49705 0.51586 0.52219 0.54025 0.56125 0.56632 0.58071 0.59689 0.59950 0.60905 0.61339 0.62122 0.63445 0.65381 0.65983 0.67130 0.68614 0.68776 0.69992 0.70705 0.70897 0.71134 0.71904 0.72989 0.73312 0.73630 0.74426 0.74983 0.75163 0.75894 0.76231 0.76627 0.77022 0.77415 0.77651 0.78475 0.78763 0.80034 0.80654 0.81184 0.82611 0.83065 0.85878 0.87187 0.87427 0.89585 0.91192 0.93085 0.95619 0.98339 0.99297 1.02950 1.04049 1.04997 1.07289 1.08398 1.09684 1.14686 1.16959 1.23330 1.24523 1.27052 1.30751 1.32403 1.33687 1.38755 1.39778 1.42362 1.45630 1.48022 1.51441 1.52788 1.54774 1.56998 1.58238 1.59067 1.60866 1.64432 1.66016 1.68269 1.69504 1.70612 1.74049 1.74826 1.75817 1.77317 1.78029 1.79681 1.80470 1.81396 1.82183 1.83775 1.84556 1.85931 1.86828 1.87272 1.88695 1.89961 1.90861 1.90959 1.92828 1.93976 1.94603 1.95496 1.95863 1.96624 1.97558 1.98088 1.98978 1.99770 2.00498 2.03058 2.03280 2.04363 2.05659 2.06822 2.07403 2.10808 2.12055 2.14487 2.16508 2.16917 2.18156 2.20292 2.21809 2.22697 2.24656 2.29547 2.30867 2.32852 2.33872 2.34433 2.35912 2.36966 2.39892 2.41039 2.42548 2.46072 2.47559 2.50806 2.52126 2.53307 2.56825 2.57433 2.62877 2.64086 2.65273 2.67646 2.69989 2.72045 2.73777 2.74497 2.75487 2.80030 2.82041 2.85241 2.87120 2.90299 2.92440 2.94234 2.96944 2.97939 2.98338 2.99689 3.00229 3.01047 3.01708 3.03799 3.06930 3.07107 3.12166 3.13196 3.16458 3.18772 3.22666 3.24317 3.30345 3.48597 3.59432</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                  </module>
               </property>
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                     <matrix cols="3" dataType="xsd:double" dictRef="cc:moi.eigenvectors" rows="3">0.99995 0.00964 0.0017 -0.00967 0.99977 0.01891 -0.00152 -0.01892 0.99982</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                     <array cmlx:templateRef="rottemp" dataType="xsd:double" dictRef="cc:rottemp" size="3">0.09793 0.02181 0.01972</array>
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">2.04043 0.45437 0.41089</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">659141.0</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="80">71.65 79.76 144.60 222.01 266.55 299.20 323.72 464.98 472.06 518.81 593.17 661.42 672.69 831.72 844.52 862.34 916.04 950.36 970.50 1120.89 1157.92 1177.70 1195.08 1282.87 1295.11 1306.66 1338.21 1360.41 1383.84 1398.62 1410.85 1447.06 1473.46 1476.91 1532.36 1542.88 1561.07 1581.29 1597.16 1624.20 1656.17 1713.22 1741.91 1771.62 1791.85 1811.17 1826.87 1845.51 1878.68 1929.15 1935.44 1940.54 1950.80 1985.49 1992.43 2084.62 2109.18 2114.30 2114.77 2128.58 2136.94 2144.89 2176.05 2614.06 4310.63 4339.91 4395.54 4418.76 4425.23 4432.33 4435.83 4458.72 4502.39 4515.96 4519.69 4530.65 4598.16 4603.62 4617.17 4623.43</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
                  <list id="l716.zeropoint">
                     <scalar dataType="xsd:string" dictRef="cc:zpe.correction" units="nonsi:hartree">0.251054</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:zpe.thermalcorrener" units="nonsi:hartree">0.262563</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.263508</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.213207</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-541.102448</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:zpe.sumelectthermal" units="nonsi:hartree">-541.090938</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-541.089994</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-541.140295</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">164.761</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">46.092</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">105.868</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">41.405</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">31.112</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">162.984</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">40.130</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">33.350</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.595</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.978</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.825</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.596</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.975</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.613</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.604</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.949</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.445</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.620</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.898</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.618</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.631</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.860</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.275</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.641</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.829</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.062</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.650</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.803</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.919</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.708</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.629</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.294</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.711</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.619</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.269</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.735</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.553</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.120</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.776</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.444</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.919</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.818</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.339</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.767</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.825</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.322</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.744</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.935</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.079</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.489</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.944</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.060</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.473</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.957</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.033</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.451</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalbot">
                        <scalar dataType="xsd:double" dictRef="cc:q.total">0.854862e-98</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.total">-98.068104</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.total">-225.810154</scalar>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.256105e+18</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">17.408419</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">40.084365</scalar>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.198250e+04</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">3.297212</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">7.592112</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.918686e+08</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">7.963167</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.335870</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.140617e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.148039</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">14.156383</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">4.1214 0.1609 -0.6564</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.1764</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-82.8190 -76.7823 -77.3880</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.5060 1.8381 2.2276</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.8226 2.2141 1.6084 2.5060 1.8381 2.2276</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">43.8449 5.8226 1.6550 -14.6354 2.1204 -14.5730 3.1154 -0.4817 0.4709 2.5367</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2992.5752 -625.9732 -278.5505 25.8916 34.8484 3.1365 11.9119 -9.5234 5.5915 -556.1958 -517.1582 -145.9886 4.7004 -11.4457 5.3361</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="216">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals:</array>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="214">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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>
               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="48">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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>
               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="48">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:electronicstate">1-A</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-541.3535012</scalar>
                  <scalar dataType="xsd:string" dictRef="x:S2">0.</scalar>
                  <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">1.612E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.508E-7</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.2510536</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.2625635</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ETot">-541.0909378</scalar>
                  <scalar dataType="xsd:string" dictRef="x:HTot">-541.0899936</scalar>
                  <scalar dataType="xsd:string" dictRef="x:GTot">-541.1402947</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-2.8419962,1.646155,1.1958411,1.86313,1.3665629,1.6561449</scalar>
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