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                  <bond atomRefs2="a78 a79" order="S"/>
                  <bond atomRefs2="a79 a80" order="S"/>
                  <bond atomRefs2="a80 a91" order="S"/>
                  <bond atomRefs2="a80 a81" order="S"/>
                  <bond atomRefs2="a81 a82" order="S"/>
                  <bond atomRefs2="a82 a83" order="S"/>
                  <bond atomRefs2="a82 a93" order="S"/>
                  <bond atomRefs2="a83 a84" order="S"/>
                  <bond atomRefs2="a84 a95" order="S"/>
                  <bond atomRefs2="a85 a96" order="S"/>
                  <bond atomRefs2="a86 a87" order="S"/>
                  <bond atomRefs2="a87 a88" order="S"/>
                  <bond atomRefs2="a88 a89" order="S"/>
                  <bond atomRefs2="a88 a99" order="S"/>
                  <bond atomRefs2="a89 a90" order="S"/>
                  <bond atomRefs2="a90 a101" order="S"/>
                  <bond atomRefs2="a90 a91" order="S"/>
                  <bond atomRefs2="a91 a92" order="S"/>
                  <bond atomRefs2="a92 a139" order="S"/>
                  <bond atomRefs2="a92 a93" order="S"/>
                  <bond atomRefs2="a93 a94" order="S"/>
                  <bond atomRefs2="a94 a102" order="S"/>
                  <bond atomRefs2="a94 a95" order="S"/>
                  <bond atomRefs2="a95 a96" order="S"/>
                  <bond atomRefs2="a96 a104" order="S"/>
                  <bond atomRefs2="a97 a105" order="S"/>
                  <bond atomRefs2="a98 a99" order="S"/>
                  <bond atomRefs2="a99 a100" order="S"/>
                  <bond atomRefs2="a100 a101" order="S"/>
                  <bond atomRefs2="a100 a108" order="S"/>
                  <bond atomRefs2="a101 a140" order="S"/>
                  <bond atomRefs2="a102 a103" order="S"/>
                  <bond atomRefs2="a102 a139" order="S"/>
                  <bond atomRefs2="a103 a104" order="S"/>
                  <bond atomRefs2="a103 a110" order="S"/>
                  <bond atomRefs2="a104 a105" order="S"/>
                  <bond atomRefs2="a105 a112" order="S"/>
                  <bond atomRefs2="a106 a113" order="S"/>
                  <bond atomRefs2="a107 a108" order="S"/>
                  <bond atomRefs2="a108 a109" order="S"/>
                  <bond atomRefs2="a109 a116" order="S"/>
                  <bond atomRefs2="a109 a140" order="S"/>
                  <bond atomRefs2="a110 a111" order="S"/>
                  <bond atomRefs2="a110 a138" order="S"/>
                  <bond atomRefs2="a111 a121" order="S"/>
                  <bond atomRefs2="a111 a112" order="S"/>
                  <bond atomRefs2="a112 a113" order="S"/>
                  <bond atomRefs2="a113 a123" order="S"/>
                  <bond atomRefs2="a114 a124" order="S"/>
                  <bond atomRefs2="a115 a116" order="S"/>
                  <bond atomRefs2="a116 a117" order="S"/>
                  <bond atomRefs2="a117 a127" order="S"/>
                  <bond atomRefs2="a117 a137" order="S"/>
                  <bond atomRefs2="a118 a129" order="S"/>
                  <bond atomRefs2="a118 a119" order="S"/>
                  <bond atomRefs2="a118 a137" order="S"/>
                  <bond atomRefs2="a119 a120" order="S"/>
                  <bond atomRefs2="a119 a138" order="S"/>
                  <bond atomRefs2="a120 a131" order="S"/>
                  <bond atomRefs2="a120 a121" order="S"/>
                  <bond atomRefs2="a121 a122" order="S"/>
                  <bond atomRefs2="a122 a133" order="S"/>
                  <bond atomRefs2="a122 a123" order="S"/>
                  <bond atomRefs2="a123 a124" order="S"/>
                  <bond atomRefs2="a124 a135" order="S"/>
                  <bond atomRefs2="a125 a136" order="S"/>
                  <bond atomRefs2="a126 a127" order="S"/>
                  <bond atomRefs2="a127 a128" order="S"/>
                  <bond atomRefs2="a128 a129" order="S"/>
                  <bond atomRefs2="a129 a130" order="S"/>
                  <bond atomRefs2="a130 a131" order="S"/>
                  <bond atomRefs2="a131 a132" order="S"/>
                  <bond atomRefs2="a132 a133" order="S"/>
                  <bond atomRefs2="a133 a134" order="S"/>
                  <bond atomRefs2="a134 a135" order="S"/>
                  <bond atomRefs2="a135 a136" order="S"/>
                  <bond atomRefs2="a137 a141" order="S"/>
                  <bond atomRefs2="a137 a142" order="S"/>
                  <bond atomRefs2="a138 a141" order="S"/>
                  <bond atomRefs2="a139 a141" order="S"/>
                  <bond atomRefs2="a140 a141" order="S"/>
                  <bond atomRefs2="a141 a143" order="S"/>
                  <bond atomRefs2="a141 a142" order="S"/>
                  <bond atomRefs2="a142 a144" order="S"/>
               </bondArray>
               <formula concise="C136H2N4OPt">
                  <atomArray count="136 2 4 1 1" elementType="C H N O Pt"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1900.559400000003</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C72.C64HN4O.Pt.H/c1-23-7-29-15-37-19-33-11-25-3-5-27-13-35-21-39-17-31-9-24(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;1-13-33-17-36-20-39-22-40-16-24(4)63-32(12)57-31(11)46-30(10)43-26(6)34(14-2)18-37-21-38-19-35-15-23(3)41-27(7)45-29(9)44-28(8)42(25(33)5)47(36)52-49(39)62(64(40)68(63)69)67-61(54(44)52)56(45)60-53(41)50(35)59(66-60)51(38)55(48(37)43)58(46)65-57;;/h;69H;;/q;-3;+3;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,71,12,62,11,61,4,14,59,69,10,50,23,63,6,26,47,67,8,38,35,65,1,72,9,49,24,64,3,13,60,70,7,37,36,66,5,25,48,68,16,57,22,52,21,51,18,28,45,55,20,40,33,53,15,58,19,39,34,54,17,27,46,56,30,43,32,42,31,41,29,44;125,74,73,126,114,86,85,106,97,98,107,115,136,75,83,128,134,77,81,132,79,130,84,127,124,87,96,113,105,99,108,116,135,76,82,133,78,80,131,129,95,123,88,112,104,100,122,89,120,93,91,121,94,111,90,103,109,101,92,102,110,119,117,118,140,139,138,137,142;141;143/E:(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: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;1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.2,14.2,15.2,16.2,17.2,18.2,19.2,20.2,21.2,22.2,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3,39.3,40.3,41.3,42.3,43.3,44.3,45.3,46.3,47.3,48.3,49.3,50.3,51.3,52.3,53.3,54.3,55.3,56.3,57.3,58.3,59.3,60.3,61.3,62.3,63.3,64.3,65-1,66-1,67-1;;/rA:144C3C1C3C2C3C2C3C2C3C2C2C2C3C2C3C3C3C3C3C3C3C3C2C3C3C2C3C3C3C3C3C3C3C3C2C3C3C2C3C3C3C3C3C3C3C3C2C3C3C2C3C3C3C3C3C3C3C3C2C3C2C2C2C3C2C3C2C3C2C3C1C3C1C1C2C3C2C3C2C3C2C3C2C3C1C1C3C3C3C3C3C3C3C3C3C3C1C1C3C3C3C3C3C3C3C1C1C3C3C3C3C3C3C1C1C3C3C3C3C3C3C3C3C3C1C1C3C2C3C2C3C2C3C2C3C2N4NNNPtO3HH/rB:s1;;s1s3;;s3s5;;s5s7;;s7s9;;s9s11;;s1s13;;s3s13s15;;s5s15s17;;s7s17s19;;s9s19s21;;s11s21s23;;s13s25;;s15s25s27;;s17s27s29;;s19s29s31;;s21s31s33;;s23s33s35;;s25s37;;s27s37s39;;s29s39s41;;s31s41s43;;s33s43s45;;s35s45s47;;s37s49;;s39s49s51;;s41s51s53;;s43s53s55;;s45s55s57;;s47s57s59;;s49s61;;s51s61s63;;s53s63s65;;s55s65s67;;s57s67s69;;s59s69s71;;;s74;s75;s76;s77;s78;s79;s80;s81;s82;s73s83;;;s76s86;s87;s78s88;s89;s80s90;s91;s82s92;s93;s84s94;s85s95;;;s88s98;s99;s90s100;s94;s102;s96s103;s97s104;;;s100s107;s108;s103;s110;s105s111;s106s112;;;s109s115;s116;;s118;s119;s111s120;s121;s113s122;s114s123;;;s117s126;s127;s118s128;s129;s120s130;s131;s122s132;s133;s124s134;s125s135;s117s118;s110s119;s92s102;s101s109;s137s138s139s140;s137s141;s141;s142;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <parameterList>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</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">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.2000</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">582.0000</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:lexch">
                  <scalar dataType="xsd:string">8</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</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 Pt 04Feb2005|PAW_PBE O 08Apr2002|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="5">C N Pt O H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">12.011 14.001 195.080 16.000 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="5">4.000 5.000 10.000 6.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">136 4 1 1 2</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="5">1 2 3 4 5</array>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-1311.69779139</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-1311.69152906</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-1311.69466022</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.2170</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.4913280E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">14.801931899372246</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.801931899372246</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">19.0</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
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                        xFract="0.10356438"
                        y3="2.56008"
                        yFract="0.09614778"
                        z3="0.07288"
                        zFract="0.00383579"/>
                  <atom elementType="C"
                        id="a2"
                        x3="0.0550"
                        xFract="0.04799311"
                        y3="1.13517"
                        yFract="0.04056164"
                        z3="0.07371"
                        zFract="0.00387947"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.17859"
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                        y3="4.69646"
                        yFract="0.26280978"
                        z3="0.07301"
                        zFract="0.00384263"/>
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                        id="a4"
                        x3="-1.17861"
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                        y3="3.27239"
                        yFract="0.20726519"
                        z3="0.07477"
                        zFract="0.00393526"/>
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                        id="a5"
                        x3="-2.41209"
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                        y3="6.83325"
                        yFract="0.42948912"
                        z3="0.0717"
                        zFract="0.00377368"/>
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                        id="a6"
                        x3="-2.41207"
                        xFract="0.04802"
                        y3="5.40895"
                        yFract="0.37393286"
                        z3="0.07309"
                        zFract="0.00384684"/>
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                        x3="-3.64548"
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                        yFract="0.59614504"
                        z3="0.07262"
                        zFract="0.00382211"/>
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                        id="a8"
                        x3="-3.64547"
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                        y3="7.54509"
                        yFract="0.54058009"
                        z3="0.07203"
                        zFract="0.00379105"/>
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                        id="a9"
                        x3="-4.8792"
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                        y3="11.10526"
                        yFract="0.762794"
                        z3="0.07349"
                        zFract="0.00386789"/>
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                        id="a10"
                        x3="-4.87924"
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                        y3="9.68136"
                        yFract="0.7072574"
                        z3="0.07359"
                        zFract="0.00387316"/>
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                        id="a11"
                        x3="-6.11284"
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                        y3="13.24193"
                        yFract="0.92947812"
                        z3="0.07186"
                        zFract="0.00378211"/>
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                        id="a12"
                        x3="-6.11287"
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                        y3="11.81746"
                        yFract="0.87391861"
                        z3="0.07331"
                        zFract="0.00385842"/>
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                        id="a13"
                        x3="1.28811"
                        xFract="0.27020491"
                        y3="4.69636"
                        yFract="0.09615871"
                        z3="0.0734"
                        zFract="0.00386316"/>
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                        id="a14"
                        x3="1.28815"
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                        y3="3.27177"
                        yFract="0.04058979"
                        z3="0.07237"
                        zFract="0.00380895"/>
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                        y3="6.83341"
                        yFract="0.26282455"
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                        zFract="0.00396842"/>
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                        z3="0.07356"
                        zFract="0.00387158"/>
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                        x3="-1.17861"
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                        y3="8.96948"
                        yFract="0.42948054"
                        z3="0.07706"
                        zFract="0.00405579"/>
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                        z3="0.07439"
                        zFract="0.00391526"/>
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            </molecule>
         </module>
      </module>
   </module>
</module>
