<?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:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:o="http://www.iochem-bd.org/dictionary/orca/"
        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="orca.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">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">6.0.1</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <module cmlx:templateRef="basis">
                  <list cmlx:templateRef="group">
                     <array dataType="xsd:integer" dictRef="o:group" size="6">1 2 3 4 5 6</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="6">7s4p1d 10s7p1d 7s4p1d 7s6p5d 7s4p1d 4s</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="6">3s2p1d 4s3p1d 3s2p1d 5s3p2d 3s2p1d 2s</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="134">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="134">C C C C C C P C C C C C C C O Pd P C C C C C C C C C C C O C C C C C C C C C C C C C C C C C C C C C C C C O C C C C C C N C C C C C C C C C C C C C C N H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="134">1 1 1 1 1 1 2 1 1 1 1 1 1 1 3 4 2 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6</array>
                  </list>
               </module>
               <module cmlx:templateRef="basisecp">
                  <module cmlx:templateRef="basisgroups">
                     <list cmlx:templateRef="group">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Pd</scalar>
                           <scalar dataType="xsd:string" dictRef="o:ecptype">ECP Def2-ECP</scalar>
                        </list>
                     </list>
                  </module>
                  <module cmlx:templateRef="atombasis">
                     <list cmlx:templateRef="missingID">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">15</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Pd</scalar>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                        </list>
                     </list>
                  </module>
               </module>
            </parameterList>
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                        y3="-5.508855"
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                        x3="-1.785337"
                        y3="-3.22508"
                        z3="-4.04166"/>
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                        id="a134"
                        x3="-6.140539"
                        y3="-1.081919"
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                  <bond atomRefs2="a66 a85" order="S"/>
                  <bond atomRefs2="a67 a68" order="S"/>
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                  <bond atomRefs2="a68 a87" order="S"/>
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               </bondArray>
               <formula concise="C68H58N2O3P2Pd">
                  <atomArray count="68 58 2 3 2 1" elementType="C H N O P Pd"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1061.1067220000016</scalar>
               </property>
               <formula convention="iupac:inchi"
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               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="Hamiltonian">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Functional kind</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Exchange</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Functional name</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Re-regularized SCAN exchange by Furness et al</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Functional family</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">MGGA</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Functional refs</scalar>
                     <scalar dataType="xsd:string" dictRef="o:comment">[ 0] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun.,  J. Phys. Chem. Lett. 11, 8208-8215 (2020), doi: 10.1021/acs.jpclett.0c02405</scalar>
                     <scalar dataType="xsd:string" dictRef="o:comment">[ 1] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun.,  J. Phys. Chem. Lett. 11, 9248-9248 (2020), doi: 10.1021/acs.jpclett.0c03077</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Functional external parameters</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Parameter  0 _c1        =  6.670000e-01 : c1 parameter</scalar>
                     <scalar dataType="xsd:string" dictRef="o:comment">Parameter  1 _c2        =  8.000000e-01 : c2 parameter</scalar>
                     <scalar dataType="xsd:string" dictRef="o:comment">Parameter  2 _d         =  1.240000e+00 : d parameter</scalar>
                     <scalar dataType="xsd:string" dictRef="o:comment">Parameter  3 _k1        =  6.500000e-02 : k1 parameter</scalar>
                     <scalar dataType="xsd:string" dictRef="o:comment">Parameter  4 _eta       =  1.000000e-03 : eta parameter</scalar>
                     <scalar dataType="xsd:string" dictRef="o:comment">Parameter  5 _dp2       =  3.610000e-01 : dp2 parameter</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Functional kind</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Correlation</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Functional name</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Re-regularized SCAN correlation by Furness et al</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Functional family</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">MGGA</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Functional refs</scalar>
                     <scalar dataType="xsd:string" dictRef="o:comment">[ 0] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun.,  J. Phys. Chem. Lett. 11, 8208-8215 (2020), doi: 10.1021/acs.jpclett.0c02405</scalar>
                     <scalar dataType="xsd:string" dictRef="o:comment">[ 1] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun.,  J. Phys. Chem. Lett. 11, 9248-9248 (2020), doi: 10.1021/acs.jpclett.0c03077</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Functional external parameters</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Parameter  0 _eta       =  1.000000e-03 : Regularization parameter</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NL short-range parameter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12.300000</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">RI-approximation to the Coulomb term is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">4406</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="General Settings">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">IntName</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">/work/pa006/sofiak/paladio/better_coord/ts-to-4-whole-HAT-olalla</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">UHF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">552</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1198</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">14669.3866727723 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVKDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">24</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold    (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-02</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Pseudo random numbers</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Inactive MOs</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">canonical</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Preconditioner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Diag</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Full preconditioner red. dimension</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">250</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">150</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.003300</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFHessUp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">L-BFGS</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-10 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-11 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-06 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-03 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolG</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-06</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="7">UKS r2SCAN def2-SV(P) def2/J CPCM(thf) FREQ defgrid3</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">nprocs 2  end</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter"/>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">maxcore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">28000</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:double" dictRef="cc:frequency" size="402">0.00 0.00 0.00 0.00 0.00 0.00 -212.58 15.20 15.48 24.07 28.39 32.26 32.62 36.90 38.16 40.54 43.51 45.07 47.07 50.76 52.39 54.21 56.13 56.96 62.60 63.73 66.72 67.63 70.71 76.93 79.84 80.47 83.70 86.57 93.09 95.88 103.20 104.44 105.89 109.81 112.99 125.39 135.40 138.70 149.47 158.36 164.29 170.76 175.74 180.97 185.82 188.17 194.82 202.56 210.65 213.69 219.17 221.00 227.02 231.61 237.87 242.89 245.28 247.23 270.17 271.17 272.68 279.16 280.14 283.34 299.87 310.10 338.74 346.84 349.73 368.76 371.61 389.44 390.89 397.42 402.04 411.54 413.02 415.61 417.33 419.26 422.01 422.99 425.56 431.97 434.26 436.51 443.72 452.02 455.08 455.74 459.19 487.93 498.64 501.09 511.50 518.64 523.58 525.63 530.34 534.37 537.92 539.55 546.80 549.50 571.12 600.56 606.27 612.75 616.98 624.33 624.63 625.78 626.72 626.78 629.07 629.94 645.45 652.11 661.38 665.23 678.76 690.97 694.05 694.36 702.26 703.61 717.27 718.52 719.58 720.66 721.65 722.99 725.21 725.91 728.14 736.84 751.19 756.82 758.12 759.88 761.63 763.09 763.70 766.63 768.81 777.27 777.83 786.76 794.29 797.92 806.83 809.07 826.23 851.31 854.92 855.39 857.70 860.74 863.18 866.49 869.41 870.31 882.13 894.68 900.60 903.20 918.42 928.54 929.31 933.31 935.45 937.40 940.52 942.95 945.16 945.88 949.06 961.53 963.24 966.92 978.81 981.78 981.88 985.96 988.41 989.22 992.99 995.73 996.47 997.51 999.28 1003.49 1004.86 1007.89 1008.61 1010.86 1011.39 1011.76 1012.87 1013.90 1014.44 1016.64 1017.48 1017.81 1021.99 1022.56 1023.14 1026.62 1030.53 1041.75 1043.88 1044.66 1044.67 1045.52 1045.75 1049.73 1054.96 1055.36 1057.20 1076.24 1077.90 1091.15 1094.73 1095.72 1097.08 1097.96 1100.52 1101.96 1102.25 1102.80 1106.18 1107.28 1108.91 1112.12 1119.03 1138.35 1139.73 1154.61 1157.16 1157.45 1158.65 1159.45 1159.93 1160.48 1160.99 1165.35 1173.58 1175.59 1177.02 1179.92 1182.69 1186.58 1189.31 1190.05 1190.61 1192.45 1205.39 1215.81 1218.74 1223.14 1230.22 1246.66 1253.12 1270.81 1273.35 1276.74 1287.78 1290.10 1292.79 1315.58 1319.76 1319.82 1320.88 1326.36 1328.70 1335.79 1353.36 1356.59 1366.47 1374.04 1376.69 1381.35 1382.25 1383.86 1386.51 1386.89 1394.27 1397.24 1402.84 1404.79 1407.38 1429.41 1452.37 1456.09 1459.94 1460.12 1463.78 1464.25 1466.56 1478.70 1481.18 1482.11 1482.28 1490.71 1493.73 1504.76 1505.64 1505.81 1508.01 1518.04 1521.29 1521.97 1524.83 1532.96 1542.34 1577.88 1609.25 1609.90 1611.85 1619.74 1620.95 1623.06 1623.90 1629.80 1634.39 1634.56 1634.86 1635.37 1635.75 1636.07 1636.51 1637.55 1646.98 1653.19 1653.82 1659.32 1692.44 1700.00 2969.13 3048.19 3068.84 3095.72 3108.96 3109.88 3123.20 3128.83 3131.72 3138.38 3141.23 3146.34 3148.07 3148.74 3149.83 3151.95 3152.79 3152.87 3155.81 3155.98 3156.47 3157.15 3157.90 3160.83 3163.13 3163.56 3164.51 3164.88 3165.00 3166.45 3166.68 3166.98 3170.84 3173.11 3174.13 3174.79 3174.85 3175.29 3175.73 3176.20 3176.79 3178.51 3179.73 3181.44 3182.18 3182.71 3183.11 3185.52 3186.11 3187.33 3192.17 3193.50 3194.39 3205.61 3209.18 3258.42 3424.21 3497.94</array>
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3,30.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3,39.3,42.3,43.3,44.3,45.3,46.3,47.3,48.3,49.3,50.3,51.3,54.3,55.3,58.1,59.1,60.4,61.4;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.1</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="cpcm" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="technical">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">7.5650</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Discretization scheme</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Constant charge density</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for H atoms</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.0000 (charges/Ang^2)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for non-H atoms</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.0000 (charges/Ang^2)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="6">C P O Pd N H</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="6"
                            units="nonsi:angstrom">2.0400 2.1600 1.8240 1.9560 1.8600 1.3200</array>
                     <scalar dataType="xsd:string" dictRef="o:radiusscheme">Element-dependent radii</scalar>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">TETRAHYDROFURAN</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.1s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10881</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">8250.6505</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3419.2626</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  1.7s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! ( 27.3s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">29.0s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-3767.84386053011622</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">14669.38667277230343</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-18437.18570361489037</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-34437.76166869411099</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">16000.57596507922062</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.04482968752771</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7422.07195458793922</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">3654.22809405782300</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.03109159131502</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">276.000042337695</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">276.000042337695</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">552.000084675389</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:exchangeener"
                             units="nonsi:hartree">-468.582090479402</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:correlationener"
                             units="nonsi:hartree">-18.351976088889</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-486.934066568291</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.000000</scalar>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="287">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="287">1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="287"
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                     <scalar dataType="xsd:string" dictRef="o:spin">UP</scalar>
                  </list>
                  <list cmlx:templateRef="orbital">
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                            dictRef="cc:energy"
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                     <scalar dataType="xsd:string" dictRef="o:spin">DOWN</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atomicchargesspin">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.0000000</scalar>
                     <scalar dataType="xsd:double" dictRef="x:spinsum">-0.0000000</scalar>
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                     <array dataType="xsd:string" dictRef="cc:elementType" size="134">C C C C C C P C C C C C C C O Pd P C C C C C C C C C C C O C C C C C C C C C C C C C C C C C C C C C C C C O C C C C C C N C C C C C C C C C C C C C C N H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
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                  </module>
               </module>
               <module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:string" dictRef="cc:elementType" size="134">C C C C C C P C C C C C C C O Pd P C C C C C C C C C C C O C C C C C C C C C C C C C C C C C C C C C C C C O C C C C C C N C C C C C C C C C C C C C C N H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="134">-0.123545 -0.159193 -0.062669 -0.092683 -0.114120 -0.112858 0.796265 -0.183993 -0.149514 -0.122729 -0.122460 -0.114024 -0.118474 0.084566 -0.254659 -0.895981 0.828533 -0.179833 -0.123366 -0.129963 -0.124085 -0.122719 -0.117229 -0.120537 -0.235934 -0.135546 -0.125188 0.059006 -0.260565 -0.028493 -0.143992 -0.141541 -0.160020 -0.143529 -0.145920 -0.136117 -0.185815 -0.164786 -0.158153 -0.235719 -0.174162 -0.123369 -0.125961 -0.116346 -0.125562 -0.116751 -0.162359 -0.057223 -0.102466 -0.115885 -0.119061 -0.122264 0.082981 -0.248779 -0.173689 -0.115903 -0.125520 -0.117148 -0.127070 -0.124476 -0.136487 -0.046838 -0.042973 -0.050582 -0.127029 -0.127391 -0.130143 -0.129525 -0.122816 -0.044694 -0.124624 -0.129989 -0.135262 -0.131253 -0.130532 -0.135317 0.134801 0.138329 0.132651 0.136798 0.136640 0.137558 0.137018 0.139367 0.134182 0.137769 0.138371 0.138267 0.259250 0.253985 0.142226 0.143281 0.144305 0.144482 0.143779 0.143187 0.143359 0.143219 0.148361 0.161859 0.157892 0.147887 0.157322 0.140335 0.141396 0.141186 0.140533 0.144998 0.142124 0.141839 0.141407 0.140362 0.150002 0.138200 0.138633 0.137785 0.136998 0.137428 0.142415 0.141682 0.141618 0.142233 0.153976 0.127861 0.124991 0.126316 0.126521 0.127360 0.130883 0.129910 0.130114 0.130649 0.130790 0.137362</array>
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               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="134">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="134">C C C C C C P C C C C C C C O Pd P C C C C C C C C C C C O C C C C C C C C C C C C C C C C C C C C C C C C O C C C C C C N C C C C C C C C C C C C C C N H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="134">6.1509 6.0980 6.0032 6.1117 6.0921 6.0746 14.7051 6.1127 6.1606 6.0898 6.1034 6.0863 6.1336 5.7715 8.3402 18.2109 14.6999 6.1053 6.1063 6.1109 6.1034 6.0892 6.1224 6.2068 6.3280 6.3121 6.0348 5.9380 8.3360 5.9344 6.1973 6.1094 6.1228 6.1111 6.1740 6.1615 6.1739 6.1082 6.2788 6.0803 6.1115 6.1340 6.0959 6.0956 6.1064 6.1637 6.0846 6.0203 6.1247 6.0936 6.0800 6.1511 5.7600 8.3302 6.1146 6.1679 6.0922 6.0961 6.1009 6.1233 7.3665 6.0039 5.9208 5.9670 6.2003 6.1096 6.1028 6.1060 6.1525 5.9051 6.1761 6.1103 6.1087 6.1059 6.1781 7.3776 0.8766 0.8500 0.8960 0.8872 0.8844 0.8902 0.8719 0.8612 0.8828 0.8840 0.8839 0.8925 0.6666 0.6564 0.8668 0.8785 0.8737 0.8829 0.8577 0.8787 0.8767 0.8878 0.7922 0.7771 0.7659 0.7740 0.7407 0.8622 0.8811 0.8784 0.8797 0.8518 0.8658 0.8789 0.8767 0.8844 0.7806 0.8711 0.8862 0.8844 0.8884 0.8686 0.8591 0.8800 0.8761 0.8801 0.8233 0.8960 0.8462 0.8868 0.9018 0.8973 0.8962 0.8995 0.8977 0.8998 0.8920 0.8660</array>
                     <array dataType="xsd:double" dictRef="o:za" size="134">6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 15.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 8.0000 18.0000 15.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 7.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="134">-0.1509 -0.0980 -0.0032 -0.1117 -0.0921 -0.0746 0.2949 -0.1127 -0.1606 -0.0898 -0.1034 -0.0863 -0.1336 0.2285 -0.3402 -0.2109 0.3001 -0.1053 -0.1063 -0.1109 -0.1034 -0.0892 -0.1224 -0.2068 -0.3280 -0.3121 -0.0348 0.0620 -0.3360 0.0656 -0.1973 -0.1094 -0.1228 -0.1111 -0.1740 -0.1615 -0.1739 -0.1082 -0.2788 -0.0803 -0.1115 -0.1340 -0.0959 -0.0956 -0.1064 -0.1637 -0.0846 -0.0203 -0.1247 -0.0936 -0.0800 -0.1511 0.2400 -0.3302 -0.1146 -0.1679 -0.0922 -0.0961 -0.1009 -0.1233 -0.3665 -0.0039 0.0792 0.0330 -0.2003 -0.1096 -0.1028 -0.1060 -0.1525 0.0949 -0.1761 -0.1103 -0.1087 -0.1059 -0.1781 -0.3776 0.1234 0.1500 0.1040 0.1128 0.1156 0.1098 0.1281 0.1388 0.1172 0.1160 0.1161 0.1075 0.3334 0.3436 0.1332 0.1215 0.1263 0.1171 0.1423 0.1213 0.1233 0.1122 0.2078 0.2229 0.2341 0.2260 0.2593 0.1378 0.1189 0.1216 0.1203 0.1482 0.1342 0.1211 0.1233 0.1156 0.2194 0.1289 0.1138 0.1156 0.1116 0.1314 0.1409 0.1200 0.1239 0.1199 0.1767 0.1040 0.1538 0.1132 0.0982 0.1027 0.1038 0.1005 0.1023 0.1002 0.1080 0.1340</array>
                     <array dataType="xsd:double" dictRef="o:va" size="134">3.8574 3.8454 3.8147 3.8453 3.7473 3.7753 3.6966 3.8155 3.8642 3.8062 3.7704 3.8476 3.8632 4.1327 2.1993 3.2217 3.7482 3.8366 3.8622 3.8017 3.7645 3.8238 3.8481 4.0241 3.8542 3.7779 3.6045 4.1236 2.1924 3.9308 3.8133 3.7960 3.7545 3.7599 3.7820 3.8986 3.9180 3.8475 3.9749 3.8462 3.8393 3.8297 3.7944 3.7594 3.8102 3.8512 3.8414 3.8313 3.8461 3.7544 3.7893 3.8430 4.0935 2.1960 3.8271 3.8529 3.8005 3.7586 3.8060 3.8482 3.1287 3.9243 3.9197 3.8586 3.8288 3.7969 3.7499 3.7784 3.8191 3.8250 3.8200 3.7877 3.7655 3.8012 3.8011 3.1306 0.9919 0.9956 0.9720 0.9489 0.9481 0.9507 0.9706 0.9658 0.9913 0.9491 0.9484 0.9595 0.9024 0.8758 0.9564 0.9487 0.9473 0.9637 0.9448 0.9487 0.9485 0.9698 0.9047 0.9058 0.9313 0.9325 0.8967 0.9439 0.9494 0.9482 0.9563 0.9492 0.9468 0.9484 0.9475 0.9537 0.9063 0.9458 0.9498 0.9489 0.9525 0.9614 0.9443 0.9490 0.9474 0.9489 0.9339 0.9712 0.9371 0.9612 0.9484 0.9526 0.9835 0.9497 0.9496 0.9499 0.9549 0.9457</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="134">3.8574 3.8454 3.8147 3.8453 3.7473 3.7753 3.6966 3.8155 3.8642 3.8062 3.7704 3.8476 3.8632 4.1327 2.1993 3.2217 3.7482 3.8366 3.8622 3.8017 3.7645 3.8238 3.8481 4.0241 3.8542 3.7779 3.6045 4.1236 2.1924 3.9308 3.8133 3.7960 3.7545 3.7599 3.7820 3.8986 3.9180 3.8475 3.9749 3.8462 3.8393 3.8297 3.7944 3.7594 3.8102 3.8512 3.8414 3.8313 3.8461 3.7544 3.7893 3.8430 4.0935 2.1960 3.8271 3.8529 3.8005 3.7586 3.8060 3.8482 3.1287 3.9243 3.9197 3.8586 3.8288 3.7969 3.7499 3.7784 3.8191 3.8250 3.8200 3.7877 3.7655 3.8012 3.8011 3.1306 0.9919 0.9956 0.9720 0.9489 0.9481 0.9507 0.9706 0.9658 0.9913 0.9491 0.9484 0.9595 0.9024 0.8758 0.9564 0.9487 0.9473 0.9637 0.9448 0.9487 0.9485 0.9698 0.9047 0.9058 0.9313 0.9325 0.8967 0.9439 0.9494 0.9482 0.9563 0.9492 0.9468 0.9484 0.9475 0.9537 0.9063 0.9458 0.9498 0.9489 0.9525 0.9614 0.9443 0.9490 0.9474 0.9489 0.9339 0.9712 0.9371 0.9612 0.9484 0.9526 0.9835 0.9497 0.9496 0.9499 0.9549 0.9457</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="134">0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="146">1.3697 1.3877 0.9293 1.3725 0.9623 1.4011 0.9275 1.3518 0.9545 1.3336 0.9621 0.9601 0.9446 0.5200 0.9580 1.3784 1.3530 1.3754 0.9275 1.3701 0.9589 1.3508 0.9610 1.4208 0.9516 0.9211 1.8652 1.2414 0.5481 0.4467 0.6760 0.2249 0.9529 0.9556 0.9497 1.4044 1.3483 1.3665 0.9338 1.3698 0.9608 1.3418 0.9623 1.4236 0.9565 0.9235 1.2736 1.3669 0.8520 0.8663 0.8034 0.2766 0.8384 0.8354 1.0530 1.0687 1.1572 1.8122 1.0200 1.3465 1.3751 1.3848 0.9340 1.3555 0.9602 1.3440 0.9641 1.3711 0.9597 0.9307 1.6399 0.9173 1.1614 0.9338 1.7268 0.9239 1.0712 0.9065 0.8966 0.8835 1.3495 1.4010 1.3876 0.9418 1.3564 0.9598 1.3576 0.9593 1.4011 0.9579 0.8537 1.4123 1.3391 1.3885 0.9135 1.3689 0.9563 1.3321 0.9596 1.4114 0.9598 0.9299 1.8796 1.2306 1.3795 1.3665 1.3931 0.8974 1.3560 0.9594 1.3573 0.9597 1.3933 0.9599 0.9292 0.9727 0.7446 1.0384 0.9877 0.8525 0.9844 0.9552 0.8728 1.3664 1.3947 1.4070 0.9109 1.3489 0.9341 1.3663 0.9632 1.3587 0.9592 0.9588 1.4128 1.3536 1.3654 0.9182 1.3676 0.9621 1.3615 0.9605 1.3819 0.9612 0.9494 0.7521</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="146">0 1 0 5 0 94 1 2 1 6 2 3 2 13 3 4 3 97 4 5 4 96 5 95 6 7 6 15 6 40 7 8 7 12 8 9 8 103 9 10 9 104 10 11 10 105 11 12 11 106 12 107 13 14 13 75 15 16 15 23 15 24 15 25 16 17 16 46 16 54 17 18 17 22 18 19 18 113 19 20 19 114 20 21 20 115 21 22 21 116 22 117 23 24 23 25 23 99 24 98 24 100 25 26 25 101 25 102 26 27 26 29 26 35 27 28 27 39 29 30 29 34 30 31 30 132 31 32 31 131 32 33 32 130 33 34 33 129 34 128 35 36 35 127 36 37 36 126 37 38 37 125 38 39 38 124 39 123 39 133 40 41 40 45 41 42 41 108 42 43 42 109 43 44 43 110 44 45 44 111 45 112 46 47 46 51 47 48 47 52 48 49 48 93 49 50 49 92 50 51 50 91 51 90 52 53 52 60 54 55 54 59 55 56 55 122 56 57 56 121 57 58 57 120 58 59 58 119 59 118 60 61 60 88 61 62 61 69 61 77 62 63 62 75 62 76 63 64 63 68 64 65 64 83 65 66 65 84 66 67 66 85 67 68 67 86 68 87 69 70 69 74 70 71 70 82 71 72 71 81 72 73 72 80 73 74 73 79 74 78 75 89</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-3767.843860530116</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-59.504128515 65.435288670 5.931160155 27.191879825 -26.633205789 0.558674036 40.175268223 -37.136767645 3.038500578</array>
                  <scalar dataType="xsd:string" dictRef="o:dipolemethod">SCF</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">6.687545381</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">16.998389474</scalar>
               </module>
               <module cmlx:templateRef="thermochemistry" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:totalmass">1119.57</scalar>
               </module>
               <module cmlx:templateRef="innerenergy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="contributions">
                     <scalar dataType="xsd:double" dictRef="o:electronic" units="nonsi:hartree">-3767.84386053</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">1.07154054</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalvibcorrection"
                             units="nonsi:hartree">0.06409130</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalrotcorrection"
                             units="nonsi:hartree">0.00141627</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermaltrasncorrection"
                             units="nonsi:hartree">0.00141627</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermaltotal"
                             units="nonsi:hartree">-3766.70539614</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.06692385</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:nonthermalcorr"
                             units="nonsi:hartree">1.07154054</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">1.13846439</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-3766.70539614</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-3766.70445193</scalar>
               </module>
               <module cmlx:templateRef="entropy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:elect" units="nonsi:hartree">0.00000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi:hartree">0.11476662</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01933248</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02229229</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.15639139</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-3766.70445193</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalentropycorr"
                          units="nonsi:hartree">-0.15639139</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsenthalpy"
                          units="nonsi:hartree">-3766.86084332</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsminuselec"
                          units="nonsi:hartree">0.98301721</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
