<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        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-HEBBE14-4</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">DPETTER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">2b_OAc_BH_ts1_optforw_freq</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevB.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RB3LYP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">Gen</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">B3LYP/gen</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pseudo=read</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">EmpiricalDispersion=GD3</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scrf=(solvent=acetonitrile,SMD)</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g16</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/apps/Common/Core/gaussian/16.B.01-AVX2/g16/l1.exe "/local/tmp.4581530/Gau-24874.inp" -scrdir="/local/tmp.4581530/"</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT141623.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Aug 29 10:10:15 2019</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.polariz">
                     <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">444.749 7.044 404.842 -7.005 12.060 348.739</array>
                     <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">465.835 14.901 439.127 -1.865 21.148 368.639</array>
                  </module>
               </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">-1315.836182</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.074E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.104E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.3755351</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.402279</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-1.7131337,-0.7439038,2.4570374,-0.1132666,-7.2508299,-3.049674</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C19H22O6Pd1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">2.2278153 1.3141574 0.7233908</array>
                  <array dataType="xsd:double"
                         dictRef="cc:dipolederiv"
                         size="432"
                         units="nonsi:unknown">-0.0571197 0.0800041 0.0807452 0.0420465 0.1592051 -0.0063333 0.0213061 0.0860552 0.1288954 -0.2774109 0.0984997 -0.1509289 0.045546 -0.1843863 -0.2428934 0.1734059 -0.1994572 0.0890494 0.3600385 -0.1093929 0.7088401 -0.0540021 -0.1028768 0.5015393 0.248211 0.0700106 0.3046646 0.3048405 0.380317 -0.1930173 -0.1902306 0.9874778 0.008616 0.0452872 -0.1122373 0.2176356 0.5054445 -0.1672669 -0.0298926 0.23425 1.8042919 -0.8401554 0.0423538 -0.2406617 0.2783311 0.000977 0.0269148 -0.0693602 0.0590679 0.0894374 -0.1072263 -0.0318808 -0.0268925 0.0313793 -0.9319357 0.2492185 0.0228651 0.3370249 -1.7653112 0.1318846 -0.0294099 0.1921638 -0.6652229 1.7027748 0.6372527 -0.640798 0.8680767 1.0496985 -0.0408371 -0.230495 0.0634291 1.2995211 -1.3611949 -0.3499358 0.7487654 -0.3658602 -0.7078249 0.1333805 0.7227654 0.2209126 -1.288832 -1.0101153 -0.3118917 0.2192375 -0.512199 -0.8595164 -0.0759421 -0.1361007 -0.3154685 -0.906691 -0.8724741 -0.0975711 -0.0004627 -0.2173375 -2.1400176 0.577997 0.0927742 0.7363479 -0.7825457 -0.0852751 0.1234281 0.011243 0.2561764 -0.0345781 0.0919602 0.02639 0.0595068 -0.0208064 1.0721539 0.0207407 -0.1688343 -0.0590452 1.860114 -0.1939981 -0.0786619 -0.4207252 1.0716393 0.0319128 -0.0385849 0.1077379 0.0191416 -0.2158362 -0.0444282 0.057933 -0.1420655 -0.152154 0.0961362 0.0035933 0.0283485 -0.0083694 0.0314618 0.0927422 0.0341559 0.068097 -0.0928721 -0.0230005 -0.109805 -0.0118845 -0.0849385 -0.0383365 -0.0037277 0.0149027 -0.0582635 0.1079545 -0.0474382 0.1272841 -0.0404102 0.0741751 0.0238152 0.0029838 -0.066379 0.0082783 0.065327 0.0422168 0.0215243 0.0530006 0.0210568 -0.0961125 0.0462345 0.0143136 0.1546646 -0.2488442 0.0982702 0.0173902 0.0442063 0.0306557 -0.0370168 -0.1218507 0.0403543 -0.0893303 -0.0275457 -0.0643661 0.1070335 -0.0573557 0.0735177 0.0477389 0.0331865 -0.0186315 0.0586586 0.0690802 -0.0025008 -0.1290045 0.0115439 -0.0942322 -0.0129957 0.0213944 -0.0262462 0.0175216 0.0674234 0.4940031 0.0066845 -0.2639651 -0.085653 0.3118639 0.1225425 -0.3669542 -0.0509618 0.8695815 0.1086396 -0.0513518 0.0284941 -0.0861877 -0.0569673 -0.0119727 0.0377832 0.0021341 0.1540901 -0.066818 -0.0291212 0.1106855 -0.0246821 0.1028461 0.0015391 0.1151088 -0.0029303 0.1227972 -0.0958023 0.0500742 -0.0260521 0.1380272 0.0382697 -0.0154449 -0.0161164 -0.0587589 -0.1296911 -0.0047278 0.0544367 -0.0910065 0.0196426 -0.0964273 0.0176913 -0.1085698 -0.0087346 -0.1186909 0.1190456 -0.1218002 -0.0683329 -0.2536741 0.167863 0.0667835 -0.0199705 0.0720896 -0.1283847 -0.0667259 0.0009078 -0.0709669 -0.0028125 0.0181505 0.060167 -0.0413915 0.0382592 -0.129696 -0.0521432 0.0480539 -0.0603437 0.1165445 -0.1840449 -0.0046293 -0.0892891 0.0329005 -0.1099292 -0.0850537 0.0548765 -0.0608571 0.0648254 0.0871162 0.0101605 -0.052205 0.0387196 -0.137121 -0.0728006 -0.0068775 0.0899084 -0.0573686 0.1414597 -0.0007158 0.1259077 -0.015139 0.1319316 0.0862246 -0.0912627 0.0303004 -0.0690331 -0.0798499 -0.0024306 0.0365955 -0.006326 0.1571812 0.2992732 -0.0448048 -0.1488179 0.0455542 -0.2278644 -0.1268404 -0.3276786 -0.0374211 -0.0538918 0.0461136 -0.0005751 0.049742 -0.0342725 0.1913392 0.0921556 0.0264185 0.0783398 -0.0606758 0.006462 -0.0585727 -0.0164658 -0.0746849 0.0097047 -0.0101067 0.1095866 -0.0108061 0.0644154 0.0639469 0.0830504 0.0700435 0.0848882 -0.0217421 -0.0785656 0.0752678 -0.0815869 0.1274851 -0.0352352 0.045025 -0.1044424 0.0602579 0.0933034 0.01221 0.0280672 0.0311116 -0.0662146 -0.0319448 -0.0810494 0.0755377 -0.101189 0.0474884 0.0153544 0.0227763 -0.0150765 0.0493594 0.0697173 0.0083087 0.0456728 0.0872836 -0.0704613 -0.0399936 0.0580417 0.0693927 0.0060628 -0.0416657 0.0368799 -0.0387195 0.0920268 -0.0123527 -0.0203011 -0.0179165 -0.0395848 0.0943212 -1.5143951 -0.1871059 -0.4462494 0.1701813 -1.3437396 -0.3021845 -0.3051621 -0.4255573 -0.7156765 -0.3926506 -0.2009245 -0.2261416 -0.2391682 -0.0304684 -0.106704 -0.2543387 -0.0939494 -0.1128424 0.0285772 0.0044866 0.0420856 0.0150768 0.1314326 -0.028826 0.0090793 -0.0487878 -0.044152 2.2169993 -0.0586018 0.6517724 -0.4002595 1.7005962 0.422991 0.5524765 0.5276816 0.6877057 0.0395546 -0.0364434 -0.0269673 -0.0383381 0.0047035 0.0787217 0.0076215 0.0969571 0.070748 1.4453213 -0.1962512 0.2975407 0.0018168 0.1261736 -0.0304317 0.0397851 -0.1042 0.3865898 -2.0739326 0.1653952 -0.4766363 0.0199096 -1.0412331 -0.2153094 -0.5118363 -0.1905234 -0.6615228 0.0280833 0.0268146 -0.0394077 0.0767677 0.1344086 0.1296132 -0.0494351 0.0722136 0.0008327</array>
                  <array dataType="xsd:double"
                         delimiter="|"
                         dictRef="cc:polarizability"
                         size="6"
                         units="nonsi:unknown">444.7490383|7.0440171|404.8422888|-7.0047338|12.0603446|348.7386054</array>
               </module>
            </module>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H18O4.C2H3O2.Pd.H/c1-16(2)20-14-11-7-10-13(12-8-5-4-6-9-12)17(14,21-16)15(18)19-3;1-2(3)4;;/h4-11,13H,1-3H3;1H3;;/q;-1;+1;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,18,22,28,26,30,2,25,29,33,3,27,1,5,8,13,4,10,9,11,7;42,44,41,47;46;12/E:(1,2)(5,6)(8,9);(3,4);;/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,18.1;2.3,3.1,4-1;;/rA:48CC3CCCHOC3OO1OHCCHHHCHHHCHHC3C3C3C3C3C3HHC3HHHHHHHO1CHC3HPdOH/rB:;s2;s1;s3s4;s3;s4;s4;s8;s8;s5;;s7s11;s13;s14;s14;s14;s13;s18;s18;s18;s9;;;s23;s24s25;s1s25;s26;s27;s28s29;s29;s30;s1s2;s2;s1;s28;s22;s22;s22;;;s40;s42;s41s42;s42;s3s5s12;s44s46;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
