<?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="7">1 2 3 4 5 6 7</array>
<array dataType="xsd:string" dictRef="o:primitive" size="7">14s9p1d 11s6p1d 5s 11s6p2d 8s7p6d 11s6p1d 14s9p1d</array>
<array dataType="xsd:string" dictRef="o:contraction" size="7">5s4p1d 5s3p1d 3s 5s3p2d 6s5p3d 5s3p1d 5s4p1d</array>
</list>
<list dictRef="atombasis">
<array dataType="xsd:integer" dictRef="cc:serial" size="194">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</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="194">P C C C C C C C C C C C C H C H C H C H C H C C C H C C C C C C C H C C C C H C H C H C H C H C C C H H O O H C H O O O O O O C C C C C H H H C C C C H H H C C C H H H Au Au P H H H C C C C C C H H H H H H C C C C C C H H H C C C H H N H S C O O C H H H H H H O C O C C C C H H H H C C H H H H H H H H H H H H C C C C C 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="194">1 2 2 2 2 2 2 2 2 2 2 2 2 3 2 3 2 3 2 3 2 3 2 2 2 3 2 2 2 2 2 2 2 3 2 2 2 2 3 2 3 2 3 2 3 2 3 2 2 2 3 3 4 4 3 2 3 4 4 4 4 4 4 2 2 2 2 2 3 3 3 2 2 2 2 3 3 3 2 2 2 3 3 3 5 5 1 3 3 3 2 2 2 2 2 2 3 3 3 3 3 3 2 2 2 2 2 2 3 3 3 2 2 2 3 3 6 3 7 2 4 4 2 3 3 3 3 3 3 4 2 4 2 2 2 2 3 3 3 3 2 2 3 3 3 3 3 3 3 3 3 3 3 3 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3</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">Au</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">84</scalar>
<scalar dataType="xsd:string" dictRef="cc:elementType">Au</scalar>
<scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="atombasis">
<list cmlx:templateRef="missingID">
<list>
<scalar dataType="xsd:integer" dictRef="cc:serial">85</scalar>
<scalar dataType="xsd:string" dictRef="cc:elementType">Au</scalar>
<scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
</list>
</list>
</module>
</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">Au</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">84</scalar>
<scalar dataType="xsd:string" dictRef="cc:elementType">Au</scalar>
<scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="atombasis">
<list cmlx:templateRef="missingID">
<list>
<scalar dataType="xsd:integer" dictRef="cc:serial">85</scalar>
<scalar dataType="xsd:string" dictRef="cc:elementType">Au</scalar>
<scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
</list>
</list>
</module>
</module>
</parameterList>
<molecule id="molecule">
<atomArray>
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<atom elementType="C" id="a3" x3="4.992167" y3="-0.416896" z3="0.53895"/>
<atom elementType="C" id="a4" x3="4.515102" y3="2.105917" z3="1.802564"/>
<atom elementType="C" id="a5" x3="1.827843" y3="2.31513" z3="-0.140915"/>
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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">Exchange</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">B973C</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">B973C</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">off</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">3673</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">Int2ent</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">RHF</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">2</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">756</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">2237</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">24795.7999145842 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">50</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">1.000e-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">COSX micro iterations for RIJONX calc</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">off</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">2.500e-11 Eh</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">2.500e-12 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-08 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-05 Eh</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">TolG</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">TolX</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">5.000e-07</scalar>
</list>
</module>
</module>
<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">Exchange</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">B973C</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">B973C</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">off</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">3673</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">Int2ent</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">RHF</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">2</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">756</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">2237</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">24717.3611619633 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">1.000e-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">COSX micro iterations for RIJONX calc</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">off</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">2.500e-11 Eh</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">2.500e-12 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-08 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-05 Eh</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">TolG</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">TolX</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">5.000e-07</scalar>
</list>
</module>
</module>
<module cmlx:templateRef="input" id="initialization">
<module cmlx:templateRef="job">
<molecule id="initial">
<atomArray>
<atom elementType="P" id="a1" x3="3.651875" y3="0.643576" z3="1.182783">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">15</scalar>
</atom>
<atom elementType="C" id="a2" x3="2.719831" y3="1.223624" z3="-0.284905">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
</atom>
<atom elementType="C" id="a3" x3="4.992167" y3="-0.416896" z3="0.53895">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
</atom>
<atom elementType="C" id="a4" x3="4.515102" y3="2.105917" z3="1.802564">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
</atom>
<atom elementType="C" id="a5" x3="1.827843" y3="2.31513" z3="-0.140915">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
</atom>
<atom elementType="C" id="a6" x3="2.896257" y3="0.630047" z3="-1.526899">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
</atom>
<atom elementType="C" id="a7" x3="4.664003" y3="-1.624399" z3="-0.072874">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
</atom>
<atom elementType="C" id="a8" x3="6.323515" y3="-0.124331" z3="0.772805">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
</atom>
<atom elementType="C" id="a9" x3="5.244459" y3="2.876034" z3="0.912035">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
</atom>
<atom elementType="C" id="a10" x3="4.516796" y3="2.424335" z3="3.153808">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
</atom>
<atom elementType="C" id="a11" x3="1.543293" y3="2.970759" z3="1.146663">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
</atom>
<atom elementType="C" id="a12" x3="1.226493" y3="2.770537" z3="-1.290145">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
</atom>
<atom elementType="C" id="a13" x3="2.217154" y3="1.067796" z3="-2.666674">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
</atom>
<atom elementType="H" id="a14" x3="3.593733" y3="-0.182298" z3="-1.640112">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
</atom>
<atom elementType="C" id="a15" x3="5.627219" y3="-2.504558" z3="-0.549892">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
</atom>
<atom elementType="H" id="a16" x3="3.621929" y3="-1.87788" z3="-0.172427">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
</atom>
<atom elementType="C" id="a17" x3="7.32914" y3="-0.990566" z3="0.361246">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
</atom>
<atom elementType="H" id="a18" x3="6.602588" y3="0.771029" z3="1.307356">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
</atom>
<atom elementType="C" id="a19" x3="6.046731" y3="3.910599" z3="1.361922">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
</atom>
<atom elementType="H" id="a20" x3="5.199129" y3="2.671756" z3="-0.149713">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
</atom>
<atom elementType="C" id="a21" x3="5.277725" y3="3.477774" z3="3.657201">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
</atom>
<atom elementType="H" id="a22" x3="3.903233" y3="1.835567" z3="3.816177">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
</atom>
<atom elementType="C" id="a23" x3="0.684148" y3="2.403546" z3="2.113554">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
</atom>
<atom elementType="C" id="a24" x3="2.051536" y3="4.210902" z3="1.440073">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
</atom>
<atom elementType="C" id="a25" x3="1.392745" y3="2.151613" z3="-2.519217">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
</atom>
<atom elementType="H" id="a26" x3="2.359363" y3="0.584568" z3="-3.621586">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
</atom>
<atom elementType="C" id="a27" x3="6.97534" y3="-2.149358" z3="-0.338933">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
</atom>
<atom elementType="C" id="a28" x3="6.100152" y3="4.160911" z3="2.740383">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
</atom>
<atom elementType="C" id="a29" x3="0.453965" y3="3.044609" z3="3.323094">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
</atom>
<atom elementType="C" id="a30" x3="1.809038" y3="4.851081" z3="2.645996">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
</atom>
<atom elementType="C" id="a31" x3="-1.426162" y3="0.581481" z3="2.973221">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
</atom>
<atom elementType="C" id="a32" x3="-1.472906" y3="1.819041" z3="0.367147">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
</atom>
<atom elementType="C" id="a33" x3="1.033453" y3="4.279055" z3="3.621195">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
</atom>
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<scalar dataType="" dictRef="cc:basis"/>
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<bond atomRefs2="a123 a125" order="S"/>
<bond atomRefs2="a123 a126" order="S"/>
<bond atomRefs2="a130 a131" order="S"/>
<bond atomRefs2="a131 a133" order="S"/>
<bond atomRefs2="a131 a132" order="S"/>
<bond atomRefs2="a132 a142" order="S"/>
<bond atomRefs2="a133 a135" order="S"/>
<bond atomRefs2="a133 a136" order="S"/>
<bond atomRefs2="a134 a141" order="S"/>
<bond atomRefs2="a134 a135" order="S"/>
<bond atomRefs2="a134 a136" order="S"/>
<bond atomRefs2="a135 a137" order="S"/>
<bond atomRefs2="a135 a138" order="S"/>
<bond atomRefs2="a136 a139" order="S"/>
<bond atomRefs2="a136 a140" order="S"/>
<bond atomRefs2="a141 a159" order="S"/>
<bond atomRefs2="a141 a155" order="S"/>
<bond atomRefs2="a142 a144" order="S"/>
<bond atomRefs2="a142 a143" order="S"/>
<bond atomRefs2="a142 a145" order="S"/>
<bond atomRefs2="a155 a156" order="S"/>
<bond atomRefs2="a155 a160" order="S"/>
<bond atomRefs2="a156 a157" order="S"/>
<bond atomRefs2="a156 a161" order="S"/>
<bond atomRefs2="a157 a162" order="S"/>
<bond atomRefs2="a157 a158" order="S"/>
<bond atomRefs2="a158 a163" order="S"/>
<bond atomRefs2="a158 a159" order="S"/>
<bond atomRefs2="a159 a164" order="S"/>
</bondArray>
<formula concise="C79H97Au2NO12P2S">
<atomArray count="79 97 2 1 12 2 1" elementType="C H Au N O P S"/>
</formula>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">1642.7904220000012</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/C62H76O8P2.C17H21NO4S.2Au/c1-35-25-39(26-36(2)53(35)63-17)71(42-31-45(61(11,12)13)56(66-20)46(32-42)62(14,15)16)49-23-21-47-57(69-33-67-47)51(49)52-50(24-22-48-58(52)70-34-68-48)72(40-27-37(3)54(64-18)43(29-40)59(5,6)7)41-28-38(4)55(65-19)44(30-41)60(8,9)10;1-18(23(3,20)21)11-7-10-17(16(19)22-2)12-15(13-17)14-8-5-4-6-9-14;;/h21-32H,33-34H2,1-20H3;4-6,8-9,11H,10,12-13H2,1-3H3;;/q;-1;;+1/rC79H97Au2NO12P2S/c1-47-33-54(34-48(2)68(47)85-18)96(57-39-60(77(11,12)13)71(88-21)61(40-57)78(14,15)16)65-32-30-63-73(93-46-91-63)67(65)66-64(31-29-62-72(66)92-45-90-62)95(55-35-49(3)69(86-19)58(37-55)75(5,6)7,56-36-50(4)70(87-20)59(38-56)76(8,9)10)80-53(44-82(17)97(23,83)84)43-79(74(89-22)94-81(80)96)41-52(42-79)51-27-25-24-26-28-51/h24-40,44H,41-43,45-46H2,1-23H3">
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</formula>
</molecule>
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<scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
<array dataType="xsd:string" dictRef="cc:keywords" size="4">B97-3C PAL16(4x4) Opt CPCM(acetonitrile)</array>
<array dataType="xsd:string" dictRef="cc:keywords" size="1">Freq</array>
<module cmlx:templateRef="block">
<scalar dataType="xsd:string" dictRef="o:type">maxcore</scalar>
<scalar dataType="xsd:string" dictRef="o:parameters">14000</scalar>
<scalar dataType="xsd:string" dictRef="o:parameter">%geom</scalar>
<scalar dataType="xsd:string" dictRef="o:parameter">#  Constraints</scalar>
<scalar dataType="xsd:string" dictRef="o:parameter">#       { B 111 139 C }</scalar>
<scalar dataType="xsd:string" dictRef="o:parameter">#       { B 135 139 C }</scalar>
</module>
</module>
</module>
</module>
</module>
<module dictRef="cc:calculation" id="calculation">
<module dictRef="cc:userDefined" id="otherComponents">
<module cmlx:templateRef="geometry">
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</module>
<module cmlx:templateRef="geometry">
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<formula concise="C79H97Au2NO12P2S">
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</bondArray>
<formula concise="C79H97Au2NO12P2S">
<atomArray count="79 97 2 1 12 2 1" elementType="C H Au N O P S"/>
</formula>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">1642.7904220000012</scalar>
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</formula>
</molecule>
</module>
<module cmlx:templateRef="geometry">
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<bond atomRefs2="a113 a117" order="S"/>
<bond atomRefs2="a113 a118" order="S"/>
<bond atomRefs2="a114 a115" order="S"/>
<bond atomRefs2="a114 a116" order="S"/>
<bond atomRefs2="a114 a133" order="S"/>
<bond atomRefs2="a117 a120" order="S"/>
<bond atomRefs2="a117 a119" order="S"/>
<bond atomRefs2="a119 a123" order="S"/>
<bond atomRefs2="a119 a121" order="S"/>
<bond atomRefs2="a119 a122" order="S"/>
<bond atomRefs2="a120 a128" order="S"/>
<bond atomRefs2="a120 a129" order="S"/>
<bond atomRefs2="a120 a127" order="S"/>
<bond atomRefs2="a123 a124" order="S"/>
<bond atomRefs2="a123 a125" order="S"/>
<bond atomRefs2="a123 a126" order="S"/>
<bond atomRefs2="a130 a131" order="S"/>
<bond atomRefs2="a131 a133" order="S"/>
<bond atomRefs2="a131 a132" order="S"/>
<bond atomRefs2="a132 a142" order="S"/>
<bond atomRefs2="a133 a136" order="S"/>
<bond atomRefs2="a133 a135" order="S"/>
<bond atomRefs2="a134 a141" order="S"/>
<bond atomRefs2="a134 a135" order="S"/>
<bond atomRefs2="a134 a136" order="S"/>
<bond atomRefs2="a135 a138" order="S"/>
<bond atomRefs2="a135 a137" order="S"/>
<bond atomRefs2="a136 a140" order="S"/>
<bond atomRefs2="a136 a139" order="S"/>
<bond atomRefs2="a141 a159" order="S"/>
<bond atomRefs2="a141 a155" order="S"/>
<bond atomRefs2="a142 a143" order="S"/>
<bond atomRefs2="a142 a145" order="S"/>
<bond atomRefs2="a142 a144" order="S"/>
<bond atomRefs2="a155 a160" order="S"/>
<bond atomRefs2="a155 a156" order="S"/>
<bond atomRefs2="a156 a157" order="S"/>
<bond atomRefs2="a156 a161" order="S"/>
<bond atomRefs2="a157 a162" order="S"/>
<bond atomRefs2="a157 a158" order="S"/>
<bond atomRefs2="a158 a159" order="S"/>
<bond atomRefs2="a158 a163" order="S"/>
<bond atomRefs2="a159 a164" order="S"/>
</bondArray>
<formula concise="C79H97Au2NO12P2S">
<atomArray count="79 97 2 1 12 2 1" elementType="C H Au N O P S"/>
</formula>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">1642.7904220000012</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/C62H76O8P2.C17H21NO4S.2Au/c1-35-25-39(26-36(2)53(35)63-17)71(42-31-45(61(11,12)13)56(66-20)46(32-42)62(14,15)16)49-23-21-47-57(69-33-67-47)51(49)52-50(24-22-48-58(52)70-34-68-48)72(40-27-37(3)54(64-18)43(29-40)59(5,6)7)41-28-38(4)55(65-19)44(30-41)60(8,9)10;1-18(23(3,20)21)11-7-10-17(16(19)22-2)12-15(13-17)14-8-5-4-6-9-14;;/h21-32H,33-34H2,1-20H3;4-6,8-9,11H,10,12-13H2,1-3H3;;/q;-1;;+1/rC79H97Au2NO12P2S/c1-47-33-54(34-48(2)68(47)85-18)96(57-39-60(77(11,12)13)71(88-21)61(40-57)78(14,15)16)65-32-30-63-73(93-46-91-63)67(65)66-64(31-29-62-72(66)92-45-90-62)95(55-35-49(3)69(86-19)58(37-55)75(5,6)7,56-36-50(4)70(87-20)59(38-56)76(8,9)10)80-53(44-82(17)97(23,83)84)43-79(74(89-22)94-81(80)96)41-52(42-79)51-27-25-24-26-28-51/h24-40,44H,41-43,45-46H2,1-23H3">
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</formula>
</molecule>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-5376.924266146350</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-5376.918595619046</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-5376.930729915425</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-5376.938429382279</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-5376.942597125504</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-5376.944652407611</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-5376.946375867220</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-5376.948085904889</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-5376.949080483933</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-5376.950087110377</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-5376.949144232894</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-5376.950581093536</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-5376.951197193205</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-5376.951555349239</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-5376.951487353066</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-5376.951798621590</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-5376.951680606420</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-5376.951906329321</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-5376.951810416982</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-5376.952059589810</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-5376.952003490715</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-5376.952091407046</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-5376.952031441171</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-5376.952198578360</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-5376.952157070095</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-5376.952258958420</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-5376.952268328529</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-5376.952275029133</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-5376.952277295906</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-5376.952313983811</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-5376.952267600016</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-5376.952318787035</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-5376.952297447643</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-5376.952327440213</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-5376.952306974406</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-5376.952330940863</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-5376.952317186016</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-5376.952333400563</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-5376.952327285044</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-5376.952342830290</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-5376.952337332433</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-5376.952347030990</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-5376.952348243088</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-5376.952354003362</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-5376.952351089607</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-5376.952352249759</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-5376.952358559506</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-5376.952359605145</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-5376.952361270024</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-5376.952362683595</scalar>
</module>
<module cmlx:templateRef="loewdin">
<array dataType="xsd:integer" dictRef="cc:serial" size="194">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</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="194">P C C C C C C C C C C C C H C H C H C H C H C C C H C C C C C C C H C C C C H C H C H C H C H C C C H H O O H C H O O O O O O C C C C C H H H C C C C H H H C C C H H H Au Au P H H H C C C C C C H H H H H H C C C C C C H H H C C C H H N H S C O O C H H H H H H O C O C C C C H H H H C C H H H H H H H H H H H H C C C C C 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="194">1.003860 -0.248709 -0.263617 -0.280399 -0.038328 -0.156855 -0.165786 -0.155480 -0.147078 -0.147132 -0.031945 0.242605 -0.126240 0.192315 -0.003915 0.191988 -0.036995 0.190293 -0.038752 0.185576 -0.003177 0.194728 -0.250487 0.245855 0.231207 0.194345 0.206878 0.207420 -0.154484 0.235095 -0.269677 -0.273144 -0.130093 0.193085 -0.154695 -0.149341 -0.147261 -0.146431 0.195514 -0.017387 0.195069 0.000100 0.193704 -0.025366 0.186162 -0.033187 0.191750 0.213605 0.196065 0.309090 0.213778 0.203461 -0.606321 -0.582740 0.210471 0.310917 0.208055 -0.583183 -0.591674 -0.836329 -0.839683 -0.801654 -0.843929 -0.053156 -0.134173 -0.399394 -0.399665 -0.055233 0.188958 0.181266 0.176916 -0.136354 -0.388903 -0.395365 -0.044673 0.177315 0.189074 0.175906 -0.130493 -0.136421 -0.056068 0.190638 0.171555 0.181569 -0.091829 0.070402 1.051501 0.189548 0.180765 0.177104 -0.398488 -0.420106 -0.401195 -0.400214 -0.385053 -0.405470 0.177536 0.176540 0.167211 0.175201 0.179922 0.171385 -0.395163 -0.399739 -0.418621 -0.398980 -0.414808 -0.395479 0.179736 0.176240 0.172489 -0.341047 -0.091405 -0.231980 0.175992 0.185171 -0.278596 0.179886 1.749043 -0.295614 -0.855992 -0.894509 -0.491798 0.195522 0.199903 0.193258 0.172409 0.167204 0.176782 -0.542252 0.410451 -0.592115 -0.025992 0.128928 -0.224171 -0.237872 0.213022 0.223812 0.224571 0.232658 -0.080661 -0.025605 0.201927 0.200445 0.202706 0.158212 0.180245 0.166610 0.160153 0.160470 0.174285 0.163030 0.162547 0.163165 -0.090622 -0.151862 -0.074945 -0.140930 -0.077933 0.199305 0.189873 0.192249 0.190405 0.198702 0.179288 0.175957 0.170664 0.160153 0.174291 0.160467 0.159292 0.162153 0.179371 0.164594 0.160751 0.164307 0.161901 0.166894 0.154456 0.167911 0.159740 0.173822 0.160168 0.169515 0.162956 0.161328 0.160373 0.171833 0.160801 0.173903 0.162147 0.164269 0.161946 0.162461</array>
</module>
<module cmlx:templateRef="mayer">
<module cmlx:templateRef="mayercharges">
<array dataType="xsd:integer" dictRef="cc:serial" size="194">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</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="194">P C C C C C C C C C C C C H C H C H C H C H C C C H C C C C C C C H C C C C H C H C H C H C H C C C H H O O H C H O O O O O O C C C C C H H H C C C C H H H C C C H H H Au Au P H H H C C C C C C H H H H H H C C C C C C H H H C C C H H N H S C O O C H H H H H H O C O C C C C H H H H C C H H H H H H H H H H H H C C C C C 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 cmlx:templateRef="bonds">
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</module>
</module>
<module cmlx:templateRef="mullikenpopulation">
<module cmlx:templateRef="atomiccharges">
<scalar dataType="xsd:double" dictRef="x:chargesum">2.0000000</scalar>
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<array dataType="xsd:string" dictRef="cc:elementType" size="194">P C C C C C C C C C C C C H C H C H C H C H C C C H C C C C C C C H C C C C H C H C H C H C H C C C H H O O H C H O O O O O O C C C C C H H H C C C C H H H C C C H H H Au Au P H H H C C C C C C H H H H H H C C C C C C H H H C C C H H N H S C O O C H H H H H H O C O C C C C H H H H C C H H H H H H H H H H H H C C C C C 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="orbitalenergies">
<list cmlx:templateRef="orbital">
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</list>
</module>
</module>
</module>
<module dictRef="cc:finalization" id="finalization">
<propertyList>
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</formula>
</molecule>
<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-5375.57689238454259</scalar>
<scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">24795.79991458421500</scalar>
<scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-30171.17854641751182</scalar>
<scalar dataType="xsd:double" dictRef="cc:oneelecener" units="nonsi:hartree">-56810.55160177716607</scalar>
<scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">26639.37305535965424</scalar>
<scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.19826055124502</scalar>
<scalar dataType="xsd:double" dictRef="cc:potentialEnergy" units="nonsi:hartree">-10554.26160031871586</scalar>
<scalar dataType="xsd:double" dictRef="cc:kineticenergy" units="nonsi:hartree">5178.68470793417328</scalar>
<scalar dataType="xsd:double" dictRef="o:vircoeff">2.03801972808824</scalar>
<list id="dftcomponents">
<scalar dataType="xsd:double" dictRef="cc:alphae">378.001403473904</scalar>
<scalar dataType="xsd:double" dictRef="cc:betae">378.001403473904</scalar>
<scalar dataType="xsd:double" dictRef="cc:totale">756.002806947808</scalar>
<scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-670.444471817835</scalar>
</list>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.755459620</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.761163257</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.748892380</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.748272573</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.749187059</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.752419847</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.752656452</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.749759167</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.750042565</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.752483934</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.745379869</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.745671448</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.749630253</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.748884770</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.746546544</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.748176758</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.748479212</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.748582705</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.746974099</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.747790542</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.748334039</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.747563249</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.747464268</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.747455297</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.747771130</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.747217023</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.747069231</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.747205518</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.746971093</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.746780607</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.747145336</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.746760416</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.746966962</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.746863993</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.746789968</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.747006635</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.746617304</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.746878835</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.747062349</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.746729047</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.746944282</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.746827619</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.746943707</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.746956964</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.746997231</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.746951797</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.747068108</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.746975274</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.747051748</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.746988014</scalar>
</module>
<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">36.7630</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1.3442</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="7">P C H O Au N S</array>
<array dataType="xsd:double" dictRef="o:radius" size="7" units="nonsi:angstrom">2.1600 2.0400 1.3200 1.8240 1.9920 1.8600 2.1600</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">ACETONITRILE</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">14538</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Volume</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">10828.2989</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Surface-area</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">4596.1777</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">done! (  1.2s)</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">done! (  6.7s)</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">8.0s</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
<list cmlx:templateRef="orbital">
<array dataType="xsd:integer" dictRef="cc:serial" size="389">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388</array>
<array dataType="xsd:double" dictRef="cc:occup" size="389">2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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="389" units="nonsi:electronvolt">-2401.6455 -2077.7253 -2077.1727 -512.4161 -511.8094 -511.7827 -511.7420 -511.7027 -511.4441 -510.7308 -510.7261 -510.7171 -510.6433 -510.4481 -510.4150 -382.3786 -273.7033 -272.5025 -272.4642 -271.5485 -271.3210 -271.2963 -271.2656 -271.2257 -270.9827 -270.8834 -270.8791 -270.8380 -270.8362 -270.8156 -270.5316 -270.5006 -270.3865 -270.3489 -270.3385 -270.3343 -270.3301 -270.3268 -270.3169 -270.2574 -270.2406 -270.2160 -270.1792 -270.1748 -270.1569 -270.1417 -270.1203 -269.9852 -269.9602 -269.8613 -269.8352 -269.7730 -269.7569 -269.7562 -269.7430 -269.7127 -269.7105 -269.6944 -269.6864 -269.6807 -269.6762 -269.6749 -269.6702 -269.6460 -269.6453 -269.6127 -269.6076 -269.6053 -269.6049 -269.5906 -269.5305 -269.5154 -269.5095 -269.4841 -269.4031 -269.3918 -269.3873 -269.3797 -269.3530 -269.0494 -269.0419 -269.0386 -269.0226 -268.7295 -268.7207 -268.7193 -268.6730 -268.6644 -268.6586 -268.6504 -268.6467 -268.6405 -268.6064 -268.5875 -268.5404 -215.6122 -174.4853 -173.9584 -162.0100 -161.9399 -161.9177 -126.0940 -126.0903 -126.0811 -125.5771 -125.5653 -125.5324 -109.8039 -109.4347 -61.5764 -61.1353 -60.9672 -60.9574 -60.6507 -60.5234 -29.0719 -28.9205 -28.8487 -28.3885 -26.6971 -26.6052 -26.5994 -26.5978 -26.5728 -26.5717 -26.4801 -25.5170 -24.1395 -23.2724 -22.5493 -22.3169 -22.0577 -21.9275 -21.8507 -21.8269 -21.7403 -20.7887 -20.5999 -20.5142 -20.4383 -20.3868 -20.1506 -19.8871 -19.8516 -19.8021 -19.7679 -19.5678 -19.5320 -19.3770 -19.3166 -19.2788 -19.2634 -18.9173 -18.8936 -18.7327 -18.6683 -18.4900 -18.2811 -17.8591 -17.7922 -17.7594 -17.7271 -17.5754 -17.5250 -17.4146 -17.1968 -17.1610 -16.9997 -16.9868 -16.9744 -16.9646 -16.9517 -16.9382 -16.9004 -16.8822 -16.8639 -16.8536 -16.7988 -16.7031 -16.4646 -16.3575 -16.3256 -16.2216 -15.7491 -15.6587 -15.5516 -15.5358 -15.3547 -15.3423 -15.3188 -15.2159 -14.9437 -14.7208 -14.6546 -14.4448 -14.4021 -14.2875 -14.1570 -14.0434 -13.7994 -13.7365 -13.5804 -13.5453 -13.5339 -13.4202 -13.2422 -13.1852 -13.1703 -13.0612 -13.0247 -13.0059 -12.9617 -12.9502 -12.9304 -12.9251 -12.8479 -12.8193 -12.6558 -12.5896 -12.5252 -12.4232 -12.3858 -12.3370 -12.3220 -12.3173 -12.1491 -12.1389 -12.1029 -11.7277 -11.6835 -11.6734 -11.6200 -11.5225 -11.4822 -11.4629 -11.4427 -11.4314 -11.3786 -11.3642 -11.3511 -11.2860 -11.1996 -11.1804 -11.1515 -11.1469 -11.0637 -11.0261 -10.9987 -10.9501 -10.8866 -10.8605 -10.8178 -10.7959 -10.7595 -10.7449 -10.7214 -10.7032 -10.6490 -10.6285 -10.6260 -10.5895 -10.5804 -10.5616 -10.5064 -10.4271 -10.4013 -10.3763 -10.3012 -10.2631 -10.2512 -10.2323 -10.2106 -10.1700 -10.1572 -10.1250 -10.1147 -10.0956 -10.0293 -10.0199 -9.9713 -9.8905 -9.8563 -9.7864 -9.7521 -9.6806 -9.6376 -9.6044 -9.5520 -9.5143 -9.4902 -9.4647 -9.4518 -9.4341 -9.4256 -9.4096 -9.3932 -9.3766 -9.3289 -9.2742 -9.2569 -9.1836 -9.1435 -9.1356 -9.1066 -9.0639 -9.0490 -9.0167 -9.0067 -8.9479 -8.9175 -8.8994 -8.8732 -8.8685 -8.8209 -8.7994 -8.7585 -8.7354 -8.7064 -8.6967 -8.6701 -8.6633 -8.6381 -8.6299 -8.6214 -8.5731 -8.5239 -8.5005 -8.4284 -8.3884 -8.2905 -8.2628 -8.2098 -8.1867 -8.1164 -8.0971 -8.0534 -8.0032 -7.9742 -7.9411 -7.9092 -7.8913 -7.8738 -7.8690 -7.8184 -7.7854 -7.7634 -7.7488 -7.7273 -7.6974 -7.6330 -7.6121 -7.5484 -7.5048 -7.4261 -7.3363 -7.1726 -7.1226 -7.1194 -6.8670 -6.7061 -6.6191 -6.5380 -6.4972 -6.4484 -6.3261 -6.2893 -6.2169 -6.1544 -6.1137 -6.0696 -6.0112 -5.9343 -5.8108 -5.7204 -5.4426 -5.3612 -5.2991 -5.1834 -4.4146 -2.1626 -2.0773 -1.8618 -1.7943 -1.7160 -1.6541 -1.4897 -1.4594 -1.3087 -1.3026</array>
</list>
</module>
<module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="atomiccharges">
<scalar dataType="xsd:double" dictRef="x:chargesum">2.0000000</scalar>
<array dataType="xsd:integer" dictRef="cc:serial" size="194">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</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="194">P C C C C C C C C C C C C H C H C H C H C H C C C H C C C C C C C H C C C C H C H C H C H C H C C C H H O O H C H O O O O O O C C C C C H H H C C C C H H H C C C H H H Au Au P H H H C C C C C C H H H H H H C C C C C C H H H C C C H H N H S C O O C H H H H H H O C O C C C C H H H H C C H H H H H H H H H H H H C C C C C 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="194">0.078889 -0.134742 -0.334908 -0.192471 -0.248661 -0.096815 -0.100811 0.043094 -0.022803 -0.065535 -0.308668 0.460027 -0.356477 0.214171 -0.038846 0.353389 -0.020376 0.255562 0.011480 0.228493 0.082231 0.184192 -0.140999 0.470342 0.188127 0.218815 0.261387 0.151420 -0.019764 0.270019 -0.355473 -0.447512 -0.348692 0.207629 -0.211603 -0.088457 0.006680 0.097550 0.219357 0.295329 0.225370 0.074210 0.348878 0.062108 0.215705 -0.072236 0.244844 0.129138 0.237854 -0.116787 0.218239 0.189148 -0.261170 -0.244541 0.196716 -0.108404 0.216226 -0.250666 -0.260329 -0.273148 -0.275154 -0.266202 -0.227954 -0.410798 0.017798 -0.755701 -0.779485 -0.411482 0.199425 0.197186 0.207601 0.119730 -0.695535 -0.709391 -0.357349 0.178876 0.198927 0.178937 -0.184870 0.097361 -0.394269 0.203412 0.171754 0.198566 -0.121061 0.265084 0.254974 0.200975 0.194489 0.203977 -0.636152 -0.568823 -0.645136 -0.543188 -0.431469 -0.577596 0.194775 0.190914 0.200785 0.202781 0.200446 0.198434 -0.606817 -0.604364 -0.602051 -0.572223 -0.480967 -0.612174 0.217922 0.219107 0.199196 -0.391490 -0.089596 -0.536020 0.238209 0.220528 -0.101070 0.201929 0.859914 -0.413151 -0.517650 -0.455661 -0.445049 0.216140 0.205360 0.230912 0.212751 0.204429 0.211951 -0.511462 0.260735 -0.153955 0.497391 -0.184576 -0.394327 -0.298887 0.234157 0.257291 0.228887 0.223395 0.175252 -0.411345 0.219881 0.217680 0.210867 0.176639 0.177518 0.159197 0.182684 0.175866 0.198950 0.196825 0.164004 0.153309 -0.068935 -0.184961 -0.110244 -0.192920 -0.144046 0.233500 0.208446 0.215798 0.217994 0.239894 0.215661 0.218733 0.199265 0.182331 0.184607 0.175074 0.181391 0.177702 0.207857 0.205648 0.146854 0.188599 0.182434 0.177174 0.172212 0.199974 0.161711 0.188801 0.175790 0.180875 0.147121 0.188583 0.181172 0.192247 0.185721 0.211899 0.184796 0.206864 0.188002 0.189016</array>
</module>
</module>
<module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
<array dataType="xsd:integer" dictRef="cc:serial" size="194">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</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="194">P C C C C C C C C C C C C H C H C H C H C H C C C H C C C C C C C H C C C C H C H C H C H C H C C C H H O O H C H O O O O O O C C C C C H H H C C C C H H H C C C H H H Au Au P H H H C C C C C C H H H H H H C C C C C C H H H C C C H H N H S C O O C H H H H H H O C O C C C C H H H H C C H H H H H H H H H H H H C C C C C 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 cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="mayercharges">
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<array dataType="xsd:string" dictRef="cc:elementType" size="194">P C C C C C C C C C C C C H C H C H C H C H C C C H C C C C C C C H C C C C H C H C H C H C H C C C H H O O H C H O O O O O O C C C C C H H H C C C C H H H C C C H H H Au Au P H H H C C C C C C H H H H H H C C C C C C H H H C C C H H N H S C O O C H H H H H H O C O C C C C H H H H C C H H H H H H H H H H H H C C C C C 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 cmlx:templateRef="bonds">
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</module>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.747019902</scalar>
</module>
<module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-5376.952364363901</scalar>
</module>
<module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
<array dataType="xsd:double" dictRef="cc:dipole" size="9">-69.800976981 66.498720176 -3.302256805 307.917534292 -314.470865588 -6.553331296 121.940709163 -122.219857318 -0.279148155</array>
<scalar dataType="xsd:string" dictRef="o:dipolemethod">SCF</scalar>
<scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">7.343634984</scalar>
<scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">18.666036714</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">1740.58</scalar>
</module>
<module cmlx:templateRef="innerenergy" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="contributions">
<scalar dataType="xsd:double" dictRef="o:electronic" units="nonsi:hartree">-5376.95236436</scalar>
<scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">1.58935362</scalar>
<scalar dataType="xsd:double" dictRef="o:thermalvibcorrection" units="nonsi:hartree">0.10320364</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">-5375.25697456</scalar>
</module>
<module cmlx:templateRef="corrections">
<scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.10603619</scalar>
<scalar dataType="xsd:double" dictRef="o:nonthermalcorr" units="nonsi:hartree">1.58935362</scalar>
<scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">1.69538980</scalar>
</module>
</module>
<module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-5375.25697456</scalar>
<scalar dataType="xsd:double" dictRef="o:thermalcorrenthalpy" units="nonsi:hartree">0.00094421</scalar>
<scalar dataType="xsd:double" dictRef="o:totalenthalpy" units="nonsi:hartree">-5375.25603035</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">0.18841927</scalar>
<scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.02015404</scalar>
<scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02291725</scalar>
<scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.23149056</scalar>
</module>
<module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:totalenthalpy" units="nonsi:hartree">-5375.25603035</scalar>
<scalar dataType="xsd:double" dictRef="o:totalentropycorr" units="nonsi:hartree">-0.23149056</scalar>
<scalar dataType="xsd:double" dictRef="o:gibbsenthalpy" units="nonsi:hartree">-5375.48752091</scalar>
<scalar dataType="xsd:double" dictRef="o:gibbsminuselec" units="nonsi:hartree">1.46484345</scalar>
</module>
</module>
</module>
</module>
</module>
</module>
