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                  <bond atomRefs2="a85 a90" order="S"/>
                  <bond atomRefs2="a85 a119" order="S"/>
                  <bond atomRefs2="a85 a86" order="S"/>
                  <bond atomRefs2="a87 a88" order="S"/>
                  <bond atomRefs2="a88 a92" order="S"/>
                  <bond atomRefs2="a88 a121" order="S"/>
                  <bond atomRefs2="a89 a95" order="S"/>
                  <bond atomRefs2="a89 a90" order="S"/>
                  <bond atomRefs2="a89 a124" order="S"/>
                  <bond atomRefs2="a91 a125" order="S"/>
                  <bond atomRefs2="a91 a96" order="S"/>
                  <bond atomRefs2="a91 a214" order="S"/>
                  <bond atomRefs2="a92 a93" order="S"/>
                  <bond atomRefs2="a93 a127" order="S"/>
                  <bond atomRefs2="a93 a98" order="S"/>
                  <bond atomRefs2="a94 a95" order="S"/>
                  <bond atomRefs2="a94 a130" order="S"/>
                  <bond atomRefs2="a94 a101" order="S"/>
                  <bond atomRefs2="a96 a97" order="S"/>
                  <bond atomRefs2="a97 a102" order="S"/>
                  <bond atomRefs2="a97 a131" order="S"/>
                  <bond atomRefs2="a98 a99" order="S"/>
                  <bond atomRefs2="a99 a133" order="S"/>
                  <bond atomRefs2="a100 a101" order="S"/>
                  <bond atomRefs2="a100 a136" order="S"/>
                  <bond atomRefs2="a102 a103" order="S"/>
                  <bond atomRefs2="a103 a137" order="S"/>
                  <bond atomRefs2="a104 a105" order="S"/>
                  <bond atomRefs2="a105 a139" order="S"/>
                  <bond atomRefs2="a105 a110" order="S"/>
                  <bond atomRefs2="a106 a113" order="S"/>
                  <bond atomRefs2="a106 a142" order="S"/>
                  <bond atomRefs2="a106 a107" order="S"/>
                  <bond atomRefs2="a108 a109" order="S"/>
                  <bond atomRefs2="a109 a114" order="S"/>
                  <bond atomRefs2="a110 a111" order="S"/>
                  <bond atomRefs2="a111 a145" order="S"/>
                  <bond atomRefs2="a111 a116" order="S"/>
                  <bond atomRefs2="a112 a148" order="S"/>
                  <bond atomRefs2="a112 a119" order="S"/>
                  <bond atomRefs2="a112 a113" order="S"/>
                  <bond atomRefs2="a114 a212" order="S"/>
                  <bond atomRefs2="a114 a115" order="S"/>
                  <bond atomRefs2="a115 a211" order="S"/>
                  <bond atomRefs2="a115 a149" order="S"/>
                  <bond atomRefs2="a116 a117" order="S"/>
                  <bond atomRefs2="a117 a151" order="S"/>
                  <bond atomRefs2="a117 a121" order="S"/>
                  <bond atomRefs2="a118 a124" order="S"/>
                  <bond atomRefs2="a118 a119" order="S"/>
                  <bond atomRefs2="a118 a154" order="S"/>
                  <bond atomRefs2="a120 a211" order="S"/>
                  <bond atomRefs2="a120 a155" order="S"/>
                  <bond atomRefs2="a120 a125" order="S"/>
                  <bond atomRefs2="a121 a122" order="S"/>
                  <bond atomRefs2="a122 a127" order="S"/>
                  <bond atomRefs2="a122 a157" order="S"/>
                  <bond atomRefs2="a123 a130" order="S"/>
                  <bond atomRefs2="a123 a124" order="S"/>
                  <bond atomRefs2="a123 a160" order="S"/>
                  <bond atomRefs2="a125 a126" order="S"/>
                  <bond atomRefs2="a126 a131" order="S"/>
                  <bond atomRefs2="a126 a161" order="S"/>
                  <bond atomRefs2="a127 a128" order="S"/>
                  <bond atomRefs2="a128 a163" order="S"/>
                  <bond atomRefs2="a128 a133" order="S"/>
                  <bond atomRefs2="a129 a136" order="S"/>
                  <bond atomRefs2="a129 a130" order="S"/>
                  <bond atomRefs2="a129 a166" order="S"/>
                  <bond atomRefs2="a131 a132" order="S"/>
                  <bond atomRefs2="a132 a137" order="S"/>
                  <bond atomRefs2="a132 a167" order="S"/>
                  <bond atomRefs2="a133 a134" order="S"/>
                  <bond atomRefs2="a134 a169" order="S"/>
                  <bond atomRefs2="a135 a172" order="S"/>
                  <bond atomRefs2="a135 a136" order="S"/>
                  <bond atomRefs2="a137 a138" order="S"/>
                  <bond atomRefs2="a138 a173" order="S"/>
                  <bond atomRefs2="a139 a140" order="S"/>
                  <bond atomRefs2="a140 a145" order="S"/>
                  <bond atomRefs2="a140 a175" order="S"/>
                  <bond atomRefs2="a141 a178" order="S"/>
                  <bond atomRefs2="a141 a142" order="S"/>
                  <bond atomRefs2="a141 a148" order="S"/>
                  <bond atomRefs2="a143 a174" order="S"/>
                  <bond atomRefs2="a144 a149" order="S"/>
                  <bond atomRefs2="a144 a179" order="S"/>
                  <bond atomRefs2="a145 a146" order="S"/>
                  <bond atomRefs2="a146 a151" order="S"/>
                  <bond atomRefs2="a146 a181" order="S"/>
                  <bond atomRefs2="a147 a184" order="S"/>
                  <bond atomRefs2="a147 a154" order="S"/>
                  <bond atomRefs2="a147 a148" order="S"/>
                  <bond atomRefs2="a149 a150" order="S"/>
                  <bond atomRefs2="a150 a155" order="S"/>
                  <bond atomRefs2="a150 a185" order="S"/>
                  <bond atomRefs2="a151 a152" order="S"/>
                  <bond atomRefs2="a152 a157" order="S"/>
                  <bond atomRefs2="a152 a187" order="S"/>
                  <bond atomRefs2="a153 a154" order="S"/>
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                  <bond atomRefs2="a153 a160" order="S"/>
                  <bond atomRefs2="a155 a156" order="S"/>
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                  <bond atomRefs2="a156 a161" order="S"/>
                  <bond atomRefs2="a157 a158" order="S"/>
                  <bond atomRefs2="a158 a163" order="S"/>
                  <bond atomRefs2="a158 a193" order="S"/>
                  <bond atomRefs2="a159 a196" order="S"/>
                  <bond atomRefs2="a159 a160" order="S"/>
                  <bond atomRefs2="a159 a166" order="S"/>
                  <bond atomRefs2="a161 a162" order="S"/>
                  <bond atomRefs2="a162 a197" order="S"/>
                  <bond atomRefs2="a162 a167" order="S"/>
                  <bond atomRefs2="a163 a164" order="S"/>
                  <bond atomRefs2="a164 a169" order="S"/>
                  <bond atomRefs2="a164 a199" order="S"/>
                  <bond atomRefs2="a165 a172" order="S"/>
                  <bond atomRefs2="a165 a202" order="S"/>
                  <bond atomRefs2="a165 a166" order="S"/>
                  <bond atomRefs2="a167 a168" order="S"/>
                  <bond atomRefs2="a168 a203" order="S"/>
                  <bond atomRefs2="a168 a173" order="S"/>
                  <bond atomRefs2="a169 a170" order="S"/>
                  <bond atomRefs2="a170 a205" order="S"/>
                  <bond atomRefs2="a171 a208" order="S"/>
                  <bond atomRefs2="a171 a172" order="S"/>
                  <bond atomRefs2="a173 a174" order="S"/>
                  <bond atomRefs2="a174 a209" order="S"/>
                  <bond atomRefs2="a175 a176" order="S"/>
                  <bond atomRefs2="a176 a181" order="S"/>
                  <bond atomRefs2="a177 a178" order="S"/>
                  <bond atomRefs2="a177 a184" order="S"/>
                  <bond atomRefs2="a179 a180" order="S"/>
                  <bond atomRefs2="a180 a185" order="S"/>
                  <bond atomRefs2="a181 a182" order="S"/>
                  <bond atomRefs2="a182 a187" order="S"/>
                  <bond atomRefs2="a183 a184" order="S"/>
                  <bond atomRefs2="a183 a190" order="S"/>
                  <bond atomRefs2="a185 a186" order="S"/>
                  <bond atomRefs2="a186 a191" order="S"/>
                  <bond atomRefs2="a187 a188" order="S"/>
                  <bond atomRefs2="a188 a193" order="S"/>
                  <bond atomRefs2="a189 a196" order="S"/>
                  <bond atomRefs2="a189 a190" order="S"/>
                  <bond atomRefs2="a191 a192" order="S"/>
                  <bond atomRefs2="a192 a197" order="S"/>
                  <bond atomRefs2="a193 a194" order="S"/>
                  <bond atomRefs2="a194 a199" order="S"/>
                  <bond atomRefs2="a195 a202" order="S"/>
                  <bond atomRefs2="a195 a196" order="S"/>
                  <bond atomRefs2="a197 a198" order="S"/>
                  <bond atomRefs2="a198 a203" order="S"/>
                  <bond atomRefs2="a199 a200" order="S"/>
                  <bond atomRefs2="a200 a205" order="S"/>
                  <bond atomRefs2="a201 a202" order="S"/>
                  <bond atomRefs2="a201 a208" order="S"/>
                  <bond atomRefs2="a203 a204" order="S"/>
                  <bond atomRefs2="a204 a209" order="S"/>
                  <bond atomRefs2="a205 a206" order="S"/>
                  <bond atomRefs2="a207 a208" order="S"/>
                  <bond atomRefs2="a209 a210" order="S"/>
                  <bond atomRefs2="a211 a215" order="S"/>
                  <bond atomRefs2="a212 a215" order="S"/>
                  <bond atomRefs2="a215 a216" order="S"/>
                  <bond atomRefs2="a216 a218" order="S"/>
                  <bond atomRefs2="a216 a217" order="S"/>
                  <bond atomRefs2="a217 a218" order="S"/>
                  <bond atomRefs2="a217 a223" order="S"/>
                  <bond atomRefs2="a218 a219" order="S"/>
                  <bond atomRefs2="a219 a220" order="S"/>
                  <bond atomRefs2="a219 a224" order="S"/>
                  <bond atomRefs2="a219 a225" order="S"/>
                  <bond atomRefs2="a220 a221" order="S"/>
                  <bond atomRefs2="a220 a227" order="S"/>
                  <bond atomRefs2="a220 a226" order="S"/>
                  <bond atomRefs2="a221 a222" order="S"/>
                  <bond atomRefs2="a221 a229" order="S"/>
                  <bond atomRefs2="a221 a228" order="S"/>
                  <bond atomRefs2="a222 a232" order="S"/>
                  <bond atomRefs2="a222 a230" order="S"/>
                  <bond atomRefs2="a222 a231" order="S"/>
               </bondArray>
               <formula concise="C218H10AuN3">
                  <atomArray count="218 10 1 3" elementType="C H Au N"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2857.319249999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/2C72.C68N3.C6H10.Au/c2*1-23-7-29-15-37-19-33-11-25-3-5-27-13-35-21-39-17-31-9-24(2)10-32-18-40-22-36-14-28-6-4-26-12-34-20-38-16-30(8-23)41(29)55-47(37)61-51(33)57-43(25)45(27)59-53(35)63-49(39)56(42(31)32)50(40)64-54(36)60-46(28)44(26)58-52(34)62(48(38)55)65(61)71-67(57)69(59)72(66(63)64)70(60)68(58)71;1-25-15-17-39-36(19-25)20-35-16-18-42-53-40-13-9-12-34-23-44-29(5)46-30(6)45-28(4)26(2)27(3)43-24-38-22-37-21-33-11-10-14-41-49(33)62-51(37)58-50(38)59(54(43)45)56(46)60-55(44)57(48(34)40)63-64(61(58)60)68(62)70-65(41)32(8)69-31(7)47(39)52(35)66(42)71-67(53)63;1-3-5-6-4-2;/h;;;1H,4-6H2,2H3;/q;;-1;;+1">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,206,31,175,32,176,7,37,170,200,25,139,67,182,13,72,134,194,19,104,99,188,2,205,26,140,66,181,8,38,169,199,20,105,98,187,14,73,133,193,43,164,60,145,61,146,49,78,128,158,54,110,93,152,44,163,55,111,92,151,50,79,127,157,83,122,87,116,88,117,84,121;4,207,34,178,33,177,10,40,171,201,28,142,68,183,16,75,135,195,22,107,100,189,3,208,27,141,69,184,9,39,172,202,21,106,101,190,15,74,136,196,46,165,63,148,62,147,52,81,129,159,57,113,94,153,45,166,56,112,95,154,51,80,130,160,86,123,90,119,89,118,85,124;5,210,143,29,17,23,18,24,179,35,36,180,144,30,11,108,12,109,41,76,71,103,186,138,6,209,174,204,192,198,53,58,70,185,77,42,102,137,47,149,64,114,173,191,203,197,48,150,65,132,97,82,115,168,156,162,155,131,167,161,126,96,120,125,59,212,211,91,213,214,215;217,222,218,221,219,220;216/E:2*(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);;;/CRV:2*1.1,2.1,3.2,4.2,5.2,6.2,7.2,8.2,9.2,10.2,11.2,12.2,13.2,14.2,15.2,16.2,17.2,18.2,19.2,20.2,21.2,22.2,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3,39.3,40.3,41.3,42.3,43.3,44.3,45.3,46.3,47.3,48.3,49.3,50.3,51.3,52.3,53.3,54.3,55.3,56.3,57.3,58.3,59.3,60.3,61.3,62.3,63.3,64.3,65.3,66.3,67.3,68.3,69.3,70.3,71.3,72.3;1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.2,10.2,11.2,12.2,13.2,14.2,15.2,16.2,17.2,18.2,19.2,20.2,21.2,22.2,23.2,24.2,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3,39.3,40.3,41.3,42.3,43.3,44.3,45.3,46.3,47.3,48.3,49.3,50.3,51.3,52.3,53.3,54.3,55.3,56.3,57.3,58.3,59.3,60.3,61.3,62.3,63.3,64.3,65.3,66.3,67.3,68.3,69.2,70.2,71-1;1.2,3.2;/rA:232C1C3C3C1C1C3C2C3C3C2C2C2C2C3C3C2C1C1C2C3C3C2C1C1C2C3C3C2C1C2C2C2C2C2C2C2C2C3C3C2C2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C2C3C3C2C2C3C3C2C2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C2C3C3C2C2C3C3C2C2C2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C2C3C3C2C2C3C3C2C1C2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C2C3C3C3C2C2C2C2C2C2C3C2C2C3C3C2C3C2C2C3C3C3C3C2C2C3C3C3C3C2C2C3C3C3C3C1C1C3C3C1C3C3N2N2NAuC3C3CCCCHHHHHHHHHH/rB:s1;;s3;;s5;s2;s7;;s3s9;s6;s11;s8;s13;;s9s15;;;s14;s19;;s15s21;;;s20;s25;;s21s27;;;s26;s31;;s27s33;s30;s35;s2;s37;;s3s39;s6;s41;s8s38;s43;;s9s39s45;s12s42;s47;s14s44;s49;;s15s45s51;s18s48;s20s50;s54;;s21s51s56;s24;s58;s26s55;s60;;s27s56s62;s30s59;s64;s32s61;s66;;s33s62s68;s36s65;s70;s38;s72;;s39s74;s42;s76;s44s73;s78;;s45s74s80;s48s77;s50s79;s83;;s51s80s85;s55s84;s87;;s56s85s89;;s61s88;s92;;s62s89s94;s65s91;s96;s67s93;s98;;s68s94s100;s71s97;s102;s73;s104;;s74s106;s77;s108;s79s105;s110;;s80s106s112;s109;s114;s84s111;s116;;s85s112s118;;s88s117;s121;;s89s118s123;s91s120;s125;s93s122;s127;;s94s123s129;s97s126;s131;s99s128;s133;;s100s129s135;s103s132;s137;s105;s139;;s106s141;;;s111s140;s145;;s112s141s147;s115s144;s149;s117s146;s151;;s118s147s153;s120s150;s155;s122s152;s157;;s123s153s159;s126s156;s161;s128s158;s163;;s129s159s165;s132s162;s167;s134s164;s169;;s135s165s171;s138s168;s143s173;s140;s175;;s141s177;s144;s179;s146s176;s181;;s147s177s183;s150s180;s185;s152s182;s187;;s153s183s189;s156s186;s17s191;s158s188;s193;;s159s189s195;s162s192;s23s197;s164s194;s199;;s165s195s201;s168s198;s29s203;s170s200;s205;;s171s201s207;s174s204;s209;s115s120;s82s114;s53s58;s59s91;s211s212;s215;s216;s216s217;s218;s219;s220;s221;s217;s219;s219;s220;s220;s221;s221;s222;s222;s222;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <parameterList>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-04</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">0.1E-03</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">5</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.0200</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">908.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.05</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="5">PAW_PBE C 08Apr2002|PAW_PBE N 08Apr2002|PAW_PBE Au 04Oct2007|PAW_PBE C 08Apr2002|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="5">C N Au C H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">12.011 14.001 196.966 12.011 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="5">4.000 5.000 11.000 4.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">212 3 1 6 10</array>
               </module>
               <module cmlx:templateRef="lattice" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">7.400965934 12.818849059 0.000000000</array>
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">-7.400965934 12.818849059 0.000000000</array>
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">0.000000000 0.000000000 19.000000000</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">3 3 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
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               <formula concise="C218H10AuN3">
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               </formula>
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
