<?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">6.0.0</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">17s12p7d2f1g 17s12p7d2f1g 11s6p2d1f 11s6p2d1f 5s2p1d 11s6p2d1f 11s6p2d1f</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="7">6s5p4d2f1g 6s5p4d2f1g 5s3p2d1f 5s3p2d1f 3s2p1d 5s3p2d1f 5s3p2d1f</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="120">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="120">Cu Cu Ni Ni N C H C H C H C H C C C H N C N C H C H C N C C H C H C H C H N N C H C H C H C H C C C H N C N C H C H C N C C H C H C H C H N O O O O O O C O O C O O C O O C O O C O O C H H H H H H C F F F C F F F C F F F C F F F C F F F C F F F</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="120">1 1 2 2 3 4 5 4 5 4 5 4 5 4 4 4 5 3 4 3 4 5 4 5 4 3 4 4 5 4 5 4 5 4 5 3 3 4 5 4 5 4 5 4 5 4 4 4 5 3 4 3 4 5 4 5 4 3 4 4 5 4 5 4 5 4 5 3 6 6 6 6 6 6 4 6 6 4 6 6 4 6 6 4 6 6 4 6 6 4 5 5 5 5 5 5 4 7 7 7 4 7 7 7 4 7 7 7 4 7 7 7 4 7 7 7 4 7 7 7</array>
                  </list>
               </module>
            </parameterList>
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                        z3="9.25975"/>
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                        x3="6.276957"
                        y3="6.687079"
                        z3="4.073598"/>
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                        y3="5.639444"
                        z3="7.097756"/>
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                        x3="4.906931"
                        y3="4.84663"
                        z3="6.69725"/>
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                        y3="4.296578"
                        z3="5.059533"/>
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                        z3="4.477302"/>
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                        z3="4.926049"/>
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                        z3="2.914888"/>
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                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a36" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a46" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a40 a42" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a47 a52" order="S"/>
                  <bond atomRefs2="a48 a50" order="S"/>
                  <bond atomRefs2="a48 a49" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a50 a53" order="S"/>
                  <bond atomRefs2="a51 a58" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
                  <bond atomRefs2="a55 a57" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a59 a68" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a64 a66" order="S"/>
                  <bond atomRefs2="a64 a65" order="S"/>
                  <bond atomRefs2="a66 a67" order="S"/>
                  <bond atomRefs2="a66 a68" order="S"/>
                  <bond atomRefs2="a69 a91" order="S"/>
                  <bond atomRefs2="a70 a92" order="S"/>
                  <bond atomRefs2="a71 a93" order="S"/>
                  <bond atomRefs2="a71 a94" order="S"/>
                  <bond atomRefs2="a72 a96" order="S"/>
                  <bond atomRefs2="a72 a95" order="S"/>
                  <bond atomRefs2="a73 a75" order="S"/>
                  <bond atomRefs2="a74 a75" order="S"/>
                  <bond atomRefs2="a75 a117" order="S"/>
                  <bond atomRefs2="a76 a78" order="S"/>
                  <bond atomRefs2="a77 a78" order="S"/>
                  <bond atomRefs2="a78 a109" order="S"/>
                  <bond atomRefs2="a79 a81" order="S"/>
                  <bond atomRefs2="a80 a81" order="S"/>
                  <bond atomRefs2="a81 a113" order="S"/>
                  <bond atomRefs2="a82 a84" order="S"/>
                  <bond atomRefs2="a83 a84" order="S"/>
                  <bond atomRefs2="a84 a101" order="S"/>
                  <bond atomRefs2="a85 a87" order="S"/>
                  <bond atomRefs2="a86 a87" order="S"/>
                  <bond atomRefs2="a87 a97" order="S"/>
                  <bond atomRefs2="a88 a90" order="S"/>
                  <bond atomRefs2="a89 a90" order="S"/>
                  <bond atomRefs2="a90 a105" order="S"/>
                  <bond atomRefs2="a97 a98" order="S"/>
                  <bond atomRefs2="a97 a100" order="S"/>
                  <bond atomRefs2="a97 a99" order="S"/>
                  <bond atomRefs2="a101 a104" order="S"/>
                  <bond atomRefs2="a101 a102" order="S"/>
                  <bond atomRefs2="a101 a103" order="S"/>
                  <bond atomRefs2="a105 a106" order="S"/>
                  <bond atomRefs2="a105 a108" order="S"/>
                  <bond atomRefs2="a105 a107" order="S"/>
                  <bond atomRefs2="a109 a112" order="S"/>
                  <bond atomRefs2="a109 a111" order="S"/>
                  <bond atomRefs2="a109 a110" order="S"/>
                  <bond atomRefs2="a113 a115" order="S"/>
                  <bond atomRefs2="a113 a116" order="S"/>
                  <bond atomRefs2="a113 a114" order="S"/>
                  <bond atomRefs2="a117 a118" order="S"/>
                  <bond atomRefs2="a117 a119" order="S"/>
                  <bond atomRefs2="a117 a120" order="S"/>
               </bondArray>
               <formula concise="C44H28Cu2F18N10Ni2O16">
                  <atomArray count="44 28 2 18 10 2 16" elementType="C H Cu F N Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1510.9782576000011</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/2C16H11N5.6C2F3O2.2Cu.2Ni.2H2O.2HO/c2*1-3-8-17-12(5-1)14-7-10-21-11-15(20-16(21)19-14)13-6-2-4-9-18-13;6*3-2(4,5)1(6)7;;;;;;;;/h2*1-11H;;;;;;;;;;;2*1H2;2*1H/q2*-4;;;;-2;2*-1;4*+3;;;;/rC38H28Cu2F9N10Ni2O10.3C2F3O2/c41-36(42,43)31(62)66-39-52-15-5-1-9-23(52)27-13-19-50-21-29-25-11-3-7-17-54(25)60(64,58(29)34(50)56(27)39)68-33(38(47,48)49)69-61(65,70(39)60)55-18-8-4-12-26(55)30-22-51-20-14-28-24-10-2-6-16-53(24)40(71(60)61,57(28)35(51)59(30)61)67-32(63)37(44,45)46;3*3-2(4,5)1(6)7/h1-22,70-71H,64-65H2;;;">
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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">TPSS</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">TPSS</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LDAOpt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PW91-LDA</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NL short-range parameter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.000000</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">4980</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">CuNi_TFA_neut_dpip_Inv_CuNi_Norm</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">UHF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">7</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">766</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3376</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">28473.9338219677 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">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="Cu"
                                 id="a1"
                                 x3="5.615683"
                                 y3="7.218267"
                                 z3="9.25975">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">29</scalar>
                           </atom>
                           <atom elementType="Cu"
                                 id="a2"
                                 x3="6.276957"
                                 y3="6.687079"
                                 z3="4.073598">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">29</scalar>
                           </atom>
                           <atom elementType="Ni"
                                 id="a3"
                                 x3="7.816947"
                                 y3="5.639444"
                                 z3="7.097756">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">28</scalar>
                           </atom>
                           <atom elementType="Ni"
                                 id="a4"
                                 x3="4.906931"
                                 y3="4.84663"
                                 z3="6.69725">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">28</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.75317"
                                 y3="4.296578"
                                 z3="5.059533">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.734065"
                                 y3="3.091451"
                                 z3="4.477302">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="4.372645"
                                 y3="2.33918"
                                 z3="4.926049">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.954036"
                                 y3="2.819382"
                                 z3="3.356561">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="2.974424"
                                 y3="1.829823"
                                 z3="2.914888">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.167678"
                                 y3="3.837703"
                                 z3="2.81958">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.556601"
                                 y3="3.658649"
                                 z3="1.941514">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.174389"
                                 y3="5.089727"
                                 z3="3.424749">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.573033"
                                 y3="5.904509"
                                 z3="3.038233">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.973392"
                                 y3="5.282873"
                                 z3="4.550341">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.068646"
                                 y3="6.538271"
                                 z3="5.277381">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.472027"
                                 y3="7.770911"
                                 z3="5.101423">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.758907"
                                 y3="8.141697"
                                 z3="4.383515">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a18"
                                 x3="2.995782"
                                 y3="8.57435"
                                 z3="6.088036">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.892185"
                                 y3="7.791281"
                                 z3="6.838384">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a20"
                                 x3="3.934162"
                                 y3="6.567262"
                                 z3="6.346728">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.809299"
                                 y3="9.89068"
                                 z3="6.401958">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.106531"
                                 y3="10.447176"
                                 z3="5.795908">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.521913"
                                 y3="10.413595"
                                 z3="7.444145">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.386712"
                                 y3="11.454571"
                                 z3="7.702049">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.412359"
                                 y3="9.590478"
                                 z3="8.175082">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a26"
                                 x3="4.579893"
                                 y3="8.295565"
                                 z3="7.867092">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.226348"
                                 y3="10.06678"
                                 z3="9.296418">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.351159"
                                 y3="11.408426"
                                 z3="9.653877">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.814327"
                                 y3="12.175934"
                                 z3="9.110778">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="6.192686"
                                 y3="11.747898"
                                 z3="10.71024">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.310989"
                                 y3="12.786659"
                                 z3="10.998499">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="6.876998"
                                 y3="10.740498"
                                 z3="11.384003">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="7.541395"
                                 y3="10.96209"
                                 z3="12.210977">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="6.697803"
                                 y3="9.419192"
                                 z3="10.979912">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="7.195032"
                                 y3="8.59202"
                                 z3="11.471655">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a36"
                                 x3="5.89871"
                                 y3="9.094218"
                                 z3="9.958424">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a37"
                                 x3="9.051793"
                                 y3="6.099678"
                                 z3="8.706163">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="9.596966"
                                 y3="5.222531"
                                 z3="9.559171">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="9.384821"
                                 y3="4.17829"
                                 z3="9.361574">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a40"
                                 x3="10.375755"
                                 y3="5.6229"
                                 z3="10.641498">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="10.789442"
                                 y3="4.87754"
                                 z3="11.310727">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a42"
                                 x3="10.59844"
                                 y3="6.983986"
                                 z3="10.844182">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="11.194354"
                                 y3="7.327368"
                                 z3="11.682848">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a44"
                                 x3="10.046351"
                                 y3="7.901221"
                                 z3="9.955871">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="10.199989"
                                 y3="8.966916"
                                 z3="10.081701">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a46"
                                 x3="9.278748"
                                 y3="7.42537"
                                 z3="8.893528">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a47"
                                 x3="8.641427"
                                 y3="8.274204"
                                 z3="7.898904">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a48"
                                 x3="8.612996"
                                 y3="9.642129"
                                 z3="7.710114">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="9.052724"
                                 y3="10.464572"
                                 z3="8.250575">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a50"
                                 x3="7.822524"
                                 y3="9.841223"
                                 z3="6.601588">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a51"
                                 x3="7.404334"
                                 y3="8.576439"
                                 z3="6.149816">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a52"
                                 x3="7.891469"
                                 y3="7.636929"
                                 z3="6.937609">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a53"
                                 x3="7.409322"
                                 y3="10.970739"
                                 z3="5.954067">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="7.755462"
                                 y3="11.918002"
                                 z3="6.346324">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a55"
                                 x3="6.592989"
                                 y3="10.830322"
                                 z3="4.867122">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="6.259858"
                                 y3="11.713244"
                                 z3="4.340247">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a57"
                                 x3="6.217085"
                                 y3="9.53855"
                                 z3="4.429232">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a58"
                                 x3="6.62707"
                                 y3="8.434083"
                                 z3="5.072042">
                              <scalar dataType="" dictRef="cc:basis"/>
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                           <bond atomRefs2="a57 a58" order="S"/>
                           <bond atomRefs2="a57 a59" order="S"/>
                           <bond atomRefs2="a59 a68" order="S"/>
                           <bond atomRefs2="a59 a60" order="S"/>
                           <bond atomRefs2="a60 a62" order="S"/>
                           <bond atomRefs2="a60 a61" order="S"/>
                           <bond atomRefs2="a62 a64" order="S"/>
                           <bond atomRefs2="a62 a63" order="S"/>
                           <bond atomRefs2="a64 a66" order="S"/>
                           <bond atomRefs2="a64 a65" order="S"/>
                           <bond atomRefs2="a66 a67" order="S"/>
                           <bond atomRefs2="a66 a68" order="S"/>
                           <bond atomRefs2="a69 a91" order="S"/>
                           <bond atomRefs2="a70 a92" order="S"/>
                           <bond atomRefs2="a71 a93" order="S"/>
                           <bond atomRefs2="a71 a94" order="S"/>
                           <bond atomRefs2="a72 a96" order="S"/>
                           <bond atomRefs2="a72 a95" order="S"/>
                           <bond atomRefs2="a73 a75" order="S"/>
                           <bond atomRefs2="a74 a75" order="S"/>
                           <bond atomRefs2="a75 a117" order="S"/>
                           <bond atomRefs2="a76 a78" order="S"/>
                           <bond atomRefs2="a77 a78" order="S"/>
                           <bond atomRefs2="a78 a109" order="S"/>
                           <bond atomRefs2="a79 a81" order="S"/>
                           <bond atomRefs2="a80 a81" order="S"/>
                           <bond atomRefs2="a81 a113" order="S"/>
                           <bond atomRefs2="a82 a84" order="S"/>
                           <bond atomRefs2="a83 a84" order="S"/>
                           <bond atomRefs2="a84 a101" order="S"/>
                           <bond atomRefs2="a85 a87" order="S"/>
                           <bond atomRefs2="a86 a87" order="S"/>
                           <bond atomRefs2="a87 a97" order="S"/>
                           <bond atomRefs2="a88 a90" order="S"/>
                           <bond atomRefs2="a89 a90" order="S"/>
                           <bond atomRefs2="a90 a105" order="S"/>
                           <bond atomRefs2="a97 a98" order="S"/>
                           <bond atomRefs2="a97 a100" order="S"/>
                           <bond atomRefs2="a97 a99" order="S"/>
                           <bond atomRefs2="a101 a104" order="S"/>
                           <bond atomRefs2="a101 a102" order="S"/>
                           <bond atomRefs2="a101 a103" order="S"/>
                           <bond atomRefs2="a105 a106" order="S"/>
                           <bond atomRefs2="a105 a108" order="S"/>
                           <bond atomRefs2="a105 a107" order="S"/>
                           <bond atomRefs2="a109 a112" order="S"/>
                           <bond atomRefs2="a109 a111" order="S"/>
                           <bond atomRefs2="a109 a110" order="S"/>
                           <bond atomRefs2="a113 a115" order="S"/>
                           <bond atomRefs2="a113 a116" order="S"/>
                           <bond atomRefs2="a113 a114" order="S"/>
                           <bond atomRefs2="a117 a118" order="S"/>
                           <bond atomRefs2="a117 a119" order="S"/>
                           <bond atomRefs2="a117 a120" order="S"/>
                        </bondArray>
                        <formula concise="C44H28Cu2F18N10Ni2O16">
                           <atomArray count="44 28 2 18 10 2 16" elementType="C H Cu F N Ni O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1510.9782576000011</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2C16H11N5.6C2F3O2.2Cu.2Ni.2H2O.2HO/c2*1-3-8-17-12(5-1)14-7-10-21-11-15(20-16(21)19-14)13-6-2-4-9-18-13;6*3-2(4,5)1(6)7;;;;;;;;/h2*1-11H;;;;;;;;;;;2*1H2;2*1H/q2*-4;;;;-2;2*-1;4*+3;;;;/rC38H28Cu2F9N10Ni2O10.3C2F3O2/c41-36(42,43)31(62)66-39-52-15-5-1-9-23(52)27-13-19-50-21-29-25-11-3-7-17-54(25)60(64,58(29)34(50)56(27)39)68-33(38(47,48)49)69-61(65,70(39)60)55-18-8-4-12-26(55)30-22-51-20-14-28-24-10-2-6-16-53(24)40(71(60)61,57(28)35(51)59(30)61)67-32(63)37(44,45)46;3*3-2(4,5)1(6)7/h1-22,70-71H,64-65H2;;;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,10,32,8,28,12,23,34,6,21,16,27,14,25,15,19,36,5,26,20,18;62,42,64,40,60,44,55,66,38,53,48,59,46,57,47,51,68,37,58,52,50;84,101,102,103,104,82,83;87,97,98,99,100,85,86;90,105,106,107,108,88,89;81,113,114,115,116,79,80;75,117,118,119,120,73,74;78,109,110,111,112,76,77;1;2;3;4;71;72;69;70/E:;;6*(3,4,5)(6,7);;;;;;;;/CRV:2*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17-1,18-1,19-1,20-1;3*1.3,6.1,7.1;1.3,6-1,7-1;2*1.3,6-1,7.1;;;;;;;2*1.1/rA:120nCuCuNiNiNC3HC3HC3HC3HC3C3C3HNC3NC3HC3HC3NC3C3HC3HC3HC3HNNC3HC3HC3HC3HC3C3C3HNC3NC3HC3HC3NC3C3HC3HC3HC3HNO4O4O3O3OO1C3OO1C3OOC3O1O1C3O1O1C3O1O1C3HHHHHHCFFFCFFFCFFFCFFFCFFFCFFF/rB:;;;s4;s5;s6;s6;s8;s8;s10;s10;s12;s5s12;s14;s15;s16;s16;s18;s4s15s19;s18;s21;s21;s23;s23;s1s19s25;s25;s27;s28;s28;s30;s30;s32;s32;s34;s1s27s34;s3;s37;s38;s38;s40;s40;s42;s42;s44;s37s44;s46;s47;s48;s48;s50;s3s47s51;s50;s53;s53;s55;s55;s2s51s57;s57;s59;s60;s60;s62;s62;s64;s64;s66;s2s59s66;s1s3s4;s2s3s4;s4;s3;s1;;s73s74;s2;;s76s77;s3;s4;s79s80;;;s82s83;;;s85s86;;;s88s89;s69;s70;s71;s71;s72;s72;s87;s97;s97;s97;s84;s101;s101;s101;s90;s105;s105;s105;s78;s109;s109;s109;s81;s113;s113;s113;s75;s117;s117;s117;/rC:5.6157,7.2183,9.2598;6.277,6.6871,4.0736;7.8169,5.6394,7.0978;4.9069,4.8466,6.6973;3.7532,4.2966,5.0595;3.7341,3.0915,4.4773;4.3726,2.3392,4.926;2.954,2.8194,3.3566;2.9744,1.8298,2.9149;2.1677,3.8377,2.8196;1.5566,3.6586,1.9415;2.1744,5.0897,3.4247;1.573,5.9045,3.0382;2.9734,5.2829,4.5503;3.0686,6.5383,5.2774;2.472,7.7709,5.1014;1.7589,8.1417,4.3835;2.9958,8.5744,6.088;3.8922,7.7913,6.8384;3.9342,6.5673,6.3467;2.8093,9.8907,6.402;2.1065,10.4472,5.7959;3.5219,10.4136,7.4441;3.3867,11.4546,7.702;4.4124,9.5905,8.1751;4.5799,8.2956,7.8671;5.2263,10.0668,9.2964;5.3512,11.4084,9.6539;4.8143,12.1759,9.1108;6.1927,11.7479,10.7102;6.311,12.7867,10.9985;6.877,10.7405,11.384;7.5414,10.9621,12.211;6.6978,9.4192,10.9799;7.195,8.592,11.4717;5.8987,9.0942,9.9584;9.0518,6.0997,8.7062;9.597,5.2225,9.5592;9.3848,4.1783,9.3616;10.3758,5.6229,10.6415;10.7894,4.8775,11.3107;10.5984,6.984,10.8442;11.1944,7.3274,11.6828;10.0464,7.9012,9.9559;10.2,8.9669,10.0817;9.2787,7.4254,8.8935;8.6414,8.2742,7.8989;8.613,9.6421,7.7101;9.0527,10.4646,8.2506;7.8225,9.8412,6.6016;7.4043,8.5764,6.1498;7.8915,7.6369,6.9376;7.4093,10.9707,5.9541;7.7555,11.918,6.3463;6.593,10.8303,4.8671;6.2599,11.7132,4.3402;6.2171,9.5386,4.4292;6.6271,8.4341,5.072;5.3761,9.29,3.2569;4.6826,10.2853,2.5713;4.7554,11.3203,2.8814;3.8779,9.923,1.4938;3.3214,10.6801,.9523;3.7967,8.5829,1.1275;3.1821,8.2593,.2958;4.5246,7.6408,1.8516;4.5069,6.5856,1.6088;5.2894,7.9872,2.8926;6.0441,5.6257,8.2004;6.5542,5.407,5.5228;3.4495,4.1292,7.9837;9.4634,5.3878,5.8106;6.5563,6.4938,10.8676;6.5515,4.2543,10.4583;6.7196,5.2657,11.1548;5.9244,5.2427,2.7457;7.0512,3.5036,3.6861;6.4284,4.0757,2.7796;7.9469,3.6046,7.3965;5.8089,2.9863,6.8939;7.0071,2.7915,7.2037;3.7015,7.1321,10.4046;3.1901,4.9171,10.529;3.1424,6.1136,10.8818;9.9575,7.5909,4.4375;8.2769,7.021,3.0157;9.2552,7.6998,3.4018;-.6351,5.5403,5.8682;1.0276,4.3753,6.8804;.1669,5.2925,6.7851;6.1856,4.9571,8.9201;6.8271,4.6071,5.004;3.4607,4.5087,8.9049;2.5288,4.2918,7.6342;10.2665,5.2168,6.3271;9.6436,6.2396,5.2991;9.6934,8.8811,2.4727;9.697,10.0639,3.1509;10.9562,8.6946,1.9979;8.8866,9.0483,1.3982;2.2635,6.4334,12.1371;3.0436,6.8486,13.1781;1.376,7.4358,11.8881;1.5462,5.3748,12.5824;.1121,6.2412,8.037;-.1851,5.5486,9.1755;1.311,6.8557,8.261;-.8111,7.2302,7.9321;6.2544,3.2861,1.4439;5.2036,3.7087,.7048;7.3719,3.4345,.6786;6.0901,1.9613,1.6629;7.4317,1.3042,7.3933;6.4311,.4324,7.1469;7.8562,1.0858,8.6666;8.4613,.9847,6.5664;7.1574,5.0359,12.6357;7.9342,3.9363,12.7668;7.8419,6.0801,13.1575;6.0542,4.8479,13.413;/R:/0/N:30,62,10,42,32,64,8,40,28,60,12,44,23,55,34,66,6,38,21,53,16,48,27,59,14,46,25,57,15,47,75,78,81,19,51,117,109,113,1,2,118,119,120,110,111,112,114,115,116,18,50,36,68,5,37,26,58,20,52,4,3,74,77,71,72,73,76,80,79,69,70;84,101,102,103,104,82,83;87,97,98,99,100,85,86;90,105,106,107,108,88,89/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)(34,35)(36,37)(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);3*(3,4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3,39.4,40.4,60.6,61.6,62.1,63.1,64.3,65.3,70.4,71.4;3*1.3,6.1,7.1</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">7</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="9">TPSS D3BJ Freq def2-TZVPP def2/J RIJCOSX TightSCF defgrid3 CPCM(Acetonitrile)</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">maxcore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">200000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter"/>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">nprocs 4</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">scf</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">HFTyp UKS</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
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                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="7">Cu Ni N C H O F</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="7"
                            units="nonsi:angstrom">1.6800 1.9560 1.8600 2.0400 1.3200 1.8240 1.7640</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! (  0.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10395</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">8523.6789</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3629.3113</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! (  8.1s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">9.3s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-11543.21574141558085</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">28473.93382196770108</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-40016.93388235610473</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-72836.96506729902467</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">32820.03118494291994</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.21568102717842</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-23056.02464759254872</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">11512.80890617696787</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00264113089051</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">386.000064383970</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">380.000064297080</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">766.000128681050</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:exchangeener"
                             units="nonsi:hartree">-878.784174679628</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:correlationener"
                             units="nonsi:hartree">-27.929867870040</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-906.714042549668</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">12.012215</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">3.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">12.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.012215</scalar>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="397">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="397">1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="397"
                            units="nonsi:electronvolt">-8766.8083 -8766.7034 -8135.7399 -8135.6695 -1047.1557 -1047.0540 -963.4395 -963.3721 -917.1034 -917.0939 -917.0081 -916.9864 -916.8469 -916.7422 -839.2576 -839.2449 -839.2105 -839.1860 -839.1812 -839.1428 -665.2476 -665.2446 -665.2395 -665.2384 -665.2330 -665.2241 -665.2154 -665.1970 -665.1957 -665.0918 -665.0838 -665.0832 -664.9988 -664.9950 -664.9938 -664.9255 -664.8963 -664.8935 -514.3765 -514.3377 -514.1986 -514.1396 -514.1273 -513.9335 -513.9284 -513.8343 -513.8049 -513.6845 -513.4810 -513.4685 -513.3713 -513.3017 -512.9581 -512.8481 -387.0793 -387.0180 -385.7448 -385.6713 -385.3963 -385.3175 -384.9814 -384.9039 -384.8745 -384.8465 -278.5049 -278.4890 -278.4689 -278.2333 -278.1304 -277.9654 -275.4531 -275.4480 -275.4292 -275.4159 -275.3882 -275.0182 -274.8760 -274.5546 -274.4521 -274.3932 -274.3503 -274.2965 -274.0041 -273.9592 -273.7815 -273.7544 -273.6867 -273.6796 -273.6653 -273.6054 -273.5239 -273.4831 -273.2845 -273.2030 -273.0998 -273.0565 -272.9226 -272.8985 -272.8908 -272.8618 -272.7279 -272.7158 -272.6981 -272.6466 -272.6333 -272.5538 -272.4979 -272.4244 -115.5918 -115.4983 -107.0997 -107.0320 -75.4195 -75.3662 -75.3644 -75.2574 -74.2972 -74.1776 -69.2310 -69.1925 -69.1696 -69.1251 -69.1184 -69.0556 -33.5992 -33.5881 -33.5594 -33.4004 -33.3057 -33.1970 -31.3893 -31.3796 -31.3491 -31.3437 -31.3341 -31.3041 -31.1985 -31.1669 -31.1069 -31.0721 -30.9976 -30.9754 -27.9306 -27.8616 -27.7539 -27.7299 -27.7052 -27.1576 -27.0078 -26.5888 -25.8876 -25.6762 -25.6246 -25.6147 -25.5784 -25.5436 -25.3924 -25.1172 -25.0392 -24.9569 -24.8813 -24.8367 -24.8197 -24.7733 -24.6831 -24.3939 -24.3759 -24.3097 -21.3486 -21.2884 -21.1540 -21.1137 -20.9442 -20.8688 -20.7435 -20.6841 -20.4492 -20.3808 -19.4474 -19.3890 -18.5304 -18.5145 -18.5114 -18.2367 -18.1305 -18.0872 -18.0248 -17.9433 -17.7045 -17.6510 -17.1503 -17.0833 -16.7060 -16.6586 -16.5351 -16.4716 -16.2109 -16.1514 -15.7869 -15.7694 -15.7559 -15.6125 -15.5481 -15.4614 -15.3490 -15.1114 -14.7657 -14.7617 -14.7538 -14.7404 -14.7311 -14.7265 -14.7137 -14.6851 -14.5808 -14.5379 -14.4854 -14.4443 -14.3847 -14.3298 -14.2613 -14.2090 -13.9484 -13.8915 -13.4468 -13.3513 -13.3413 -13.2553 -13.2088 -13.1486 -13.1162 -13.1054 -13.0787 -12.9965 -12.8838 -12.6588 -12.6053 -12.4899 -12.4628 -12.4109 -12.3870 -12.3568 -12.2897 -12.2059 -12.1300 -12.0695 -12.0161 -11.9941 -11.9519 -11.9197 -11.8372 -11.8182 -11.7837 -11.6739 -11.6041 -11.5234 -11.5165 -11.4688 -11.4136 -11.3842 -11.3532 -11.3234 -11.3077 -11.3048 -11.2930 -11.2610 -11.2084 -11.2028 -11.1778 -11.1740 -11.1481 -11.1197 -11.1127 -11.0896 -11.0578 -11.0424 -10.9972 -10.9798 -10.9667 -10.8983 -10.8534 -10.8111 -10.7746 -10.7558 -10.7284 -10.6516 -10.5701 -10.5024 -10.4777 -10.4182 -10.4036 -10.3902 -10.3796 -10.3756 -10.3480 -10.3052 -10.2413 -10.2275 -10.2072 -10.1960 -10.1737 -10.1676 -10.1621 -10.1416 -10.1245 -10.0896 -10.0264 -9.9957 -9.9879 -9.9516 -9.9226 -9.8749 -9.8474 -9.8430 -9.8394 -9.8050 -9.7878 -9.7679 -9.7257 -9.7003 -9.6359 -9.6318 -9.6141 -9.5249 -9.5167 -9.5091 -9.4776 -9.4450 -9.4314 -9.1498 -8.8580 -8.6883 -8.5586 -8.4174 -8.3352 -8.3007 -8.2349 -8.1731 -8.1248 -8.0798 -8.0421 -7.9851 -7.9300 -7.9064 -7.8264 -7.7867 -7.7720 -7.7111 -7.6975 -7.6239 -7.6046 -7.5386 -7.4783 -7.3980 -7.3431 -7.2497 -7.2179 -7.1886 -7.1029 -7.0323 -6.9432 -6.9144 -6.8461 -6.7753 -6.7555 -6.6406 -6.5718 -6.5365 -6.5035 -6.4660 -6.4294 -6.4060 -6.3539 -6.3044 -6.2678 -6.2301 -6.1362 -6.1015 -6.0859 -5.9949 -5.9241 -5.8503 -5.3408 -5.2602 -5.1862 -5.0202 -3.8275 -3.7554 -2.6393 -2.5554 -2.3681 -2.2915 -2.2206 -2.1128 -1.8446 -1.7757 -1.3585</array>
                     <scalar dataType="xsd:string" dictRef="o:spin">UP</scalar>
                  </list>
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="391">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390</array>
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                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="391"
                            units="nonsi:electronvolt">-8766.8028 -8766.6979 -8135.7261 -8135.6557 -1046.7699 -1046.6642 -962.5053 -962.4357 -916.7275 -916.6947 -916.6810 -916.6210 -916.5887 -916.5762 -838.4901 -838.4809 -838.4610 -838.4172 -838.4152 -838.3914 -665.2479 -665.2421 -665.2398 -665.2359 -665.2316 -665.2228 -665.2137 -665.1960 -665.1948 -665.0918 -665.0838 -665.0833 -664.9988 -664.9950 -664.9938 -664.9255 -664.8963 -664.8935 -514.2939 -514.2562 -514.1423 -514.0892 -514.0749 -513.8331 -513.8037 -513.7300 -513.7249 -513.6254 -513.4806 -513.4677 -513.3698 -513.3011 -512.9576 -512.8479 -387.0722 -387.0108 -385.6851 -385.6108 -385.3380 -385.2610 -384.9248 -384.8496 -384.8167 -384.7913 -278.4968 -278.4810 -278.4580 -278.2331 -278.1301 -277.9655 -275.4529 -275.4501 -275.4325 -275.4177 -275.3878 -275.0188 -274.8763 -274.5546 -274.4543 -274.3955 -274.3518 -274.2981 -274.0030 -273.9582 -273.7824 -273.7552 -273.6876 -273.6806 -273.6641 -273.6042 -273.5250 -273.4842 -273.2869 -273.2055 -273.0979 -273.0546 -272.9241 -272.8974 -272.8923 -272.8608 -272.7238 -272.7183 -272.6942 -272.6444 -272.6358 -272.5515 -272.4944 -272.4208 -114.7298 -114.6257 -104.9144 -104.8412 -74.2940 -74.2409 -74.2051 -74.1415 -74.0129 -73.8868 -67.0382 -67.0329 -66.9830 -66.9728 -66.9489 -66.9106 -33.5961 -33.5850 -33.5560 -33.4004 -33.3056 -33.1971 -31.3871 -31.3773 -31.3463 -31.3411 -31.3317 -31.3023 -31.1985 -31.1670 -31.1068 -31.0721 -30.9977 -30.9754 -27.9028 -27.8336 -27.6892 -27.6650 -27.6416 -27.1560 -27.0060 -26.5877 -25.8015 -25.6221 -25.5641 -25.5327 -25.5019 -25.4698 -25.3059 -25.0643 -24.9858 -24.9502 -24.8231 -24.7970 -24.7258 -24.5175 -24.3908 -24.3436 -24.3188 -24.2613 -21.3337 -21.2732 -21.1409 -21.1012 -20.9288 -20.8530 -20.7264 -20.6671 -20.4393 -20.3708 -19.4381 -19.3798 -18.5036 -18.4881 -18.4797 -18.2364 -18.1297 -18.0669 -18.0046 -17.9431 -17.6870 -17.6335 -17.1288 -17.0616 -16.6859 -16.6388 -16.5185 -16.4551 -16.1923 -16.1330 -15.7573 -15.7397 -15.7246 -15.5879 -15.5237 -15.4605 -15.3477 -15.1113 -14.7604 -14.7501 -14.7371 -14.7300 -14.7239 -14.7208 -14.6959 -14.6643 -14.5809 -14.5377 -14.4854 -14.4440 -14.3847 -14.3298 -14.2253 -14.1740 -13.9240 -13.8669 -13.4153 -13.3209 -13.3105 -13.2323 -13.1894 -13.1151 -13.0740 -13.0543 -13.0207 -12.9389 -12.8679 -12.6293 -12.5739 -12.4560 -12.4103 -12.3826 -12.3486 -12.2971 -12.2076 -12.1311 -12.1037 -12.0437 -11.9860 -11.9409 -11.9046 -11.8642 -11.8073 -11.7790 -11.7516 -11.5949 -11.5715 -11.5006 -11.4848 -11.4501 -11.3637 -11.3581 -11.3369 -11.3122 -11.2954 -11.2821 -11.2651 -11.2312 -11.1898 -11.1708 -11.1486 -11.1279 -11.1154 -11.0881 -11.0667 -11.0411 -10.9882 -10.9576 -10.9551 -10.9378 -10.8805 -10.8314 -10.7997 -10.7744 -10.7488 -10.6779 -10.5803 -10.5691 -10.5218 -10.4448 -10.4129 -10.4012 -10.3763 -10.3676 -10.3510 -10.3428 -10.3248 -10.2354 -10.2129 -10.2014 -10.1686 -10.1587 -10.1475 -10.1317 -10.0733 -10.0590 -10.0315 -9.9964 -9.9289 -9.8814 -9.8692 -9.8435 -9.8383 -9.8035 -9.7902 -9.7663 -9.7476 -9.7021 -9.6968 -9.6373 -9.6229 -9.6156 -9.6020 -9.5279 -9.5229 -9.4829 -9.4166 -9.3099 -9.2108 -9.0865 -8.7416 -8.6510 -8.5486 -8.3016 -8.2919 -8.2331 -8.1692 -8.1254 -8.0917 -8.0029 -7.9462 -7.9022 -7.8769 -7.7858 -7.7493 -7.6825 -7.6645 -7.6199 -7.5590 -7.5429 -7.4767 -7.4465 -7.3968 -7.3670 -7.3428 -7.2663 -7.2388 -7.1692 -7.0451 -6.9213 -6.8761 -6.8545 -6.7993 -6.7625 -6.6800 -6.6630 -6.5354 -6.5118 -6.4099 -6.3883 -6.2723 -6.2130 -6.1193 -6.0620 -5.9535 -5.8200 -5.7338 -5.6681 -5.6598 -5.5859 -5.4984 -5.4550 -4.4290 -4.3880 -3.7950 -3.7224 -2.7617 -2.6526 -2.6150 -2.5479 -2.5426 -2.4615 -2.3369</array>
                     <scalar dataType="xsd:string" dictRef="o:spin">DOWN</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atomicchargesspin">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.0000000</scalar>
                     <scalar dataType="xsd:double" dictRef="x:spinsum">6.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="120">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="120">Cu Cu Ni Ni N C H C H C H C H C C C H N C N C H C H C N C C H C H C H C H N N C H C H C H C H C C C H N C N C H C H C N C C H C H C H C H N O O O O O O C O O C O O C O O C O O C O O C H H H H H H C F F F C F F F C F F F C F F F C F F F C F F F</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="120">0.547295 0.507548 0.840243 0.816028 -0.174309 0.025686 0.108802 -0.094462 0.111984 -0.028987 0.121399 -0.182173 0.090824 0.189708 0.199266 -0.149354 0.128239 0.179808 0.150450 -0.081001 0.009631 0.136786 -0.109989 0.104651 0.335291 -0.086795 0.060093 -0.091293 0.096582 -0.035891 0.129055 -0.077599 0.120935 0.045868 0.133745 -0.059291 -0.182575 0.033190 0.106491 -0.086549 0.115815 -0.027750 0.123038 -0.141688 0.096697 0.087663 0.219263 -0.105400 0.139215 0.138812 0.210152 -0.106623 0.018832 0.138290 -0.119703 0.103343 0.397493 -0.161493 0.048784 -0.096059 0.097419 -0.035713 0.129600 -0.070805 0.122927 0.049764 0.134592 -0.039013 -0.886800 -0.860366 -0.539235 -0.449469 -0.487509 -0.454773 0.355255 -0.482854 -0.453030 0.324143 -0.470814 -0.449096 0.383692 -0.515355 -0.486978 0.303688 -0.470456 -0.500824 0.264657 -0.479839 -0.496298 0.231968 0.341979 0.363438 0.261347 0.269626 0.235322 0.265485 0.421108 -0.169124 -0.164098 -0.164189 0.414260 -0.172107 -0.171210 -0.162869 0.408331 -0.183422 -0.178183 -0.173101 0.430758 -0.158282 -0.160697 -0.158613 0.391310 -0.151746 -0.160572 -0.158830 0.426812 -0.158899 -0.159425 -0.160896</array>
                     <array dataType="xsd:double" dictRef="x:spin" size="120">0.591489 0.584098 1.617155 1.622329 0.071332 -0.006245 0.002560 0.007039 0.001487 -0.006951 0.000358 0.005182 0.001642 0.000585 -0.002395 0.001631 0.001452 0.008261 0.000427 0.065304 -0.004111 0.001061 0.002943 0.001592 -0.003556 0.080294 0.001216 0.001625 0.001806 -0.004250 0.000253 0.006433 0.001377 -0.005657 0.002563 0.079820 0.071390 -0.006080 0.002444 0.006976 0.001422 -0.006864 0.000352 0.005036 0.001606 -0.002339 -0.001435 0.001665 0.001453 0.008355 0.001411 0.065437 -0.004045 0.001039 0.002824 0.001592 -0.003200 0.077268 0.001246 0.001966 0.001846 -0.004445 0.000263 0.006743 0.001417 -0.006036 0.002584 0.082704 0.242627 0.243321 0.063188 0.057549 0.094311 0.001157 -0.003372 0.095770 0.001022 -0.002998 0.052903 0.049272 -0.003265 0.002462 0.000322 -0.000231 0.000192 0.001665 -0.000914 0.000143 0.000522 0.000061 0.001461 0.000946 0.001370 0.001933 0.002726 0.001314 0.000116 -0.000012 0.000010 0.000010 0.000368 0.000006 0.000018 0.000035 -0.000191 0.000011 0.000001 -0.000001 0.012151 -0.000198 0.001145 0.001949 0.017138 0.001145 0.000601 0.000536 0.012123 0.001983 -0.000194 0.001052</array>
                  </module>
               </module>
               <module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="120">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="120">Cu Cu Ni Ni N C H C H C H C H C C C H N C N C H C H C N C C H C H C H C H N N C H C H C H C H C C C H N C N C H C H C N C C H C H C H C H N O O O O O O C O O C O O C O O C O O C O O C H H H H H H C F F F C F F F C F F F C F F F C F F F C F F F</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="120">-0.139073 -0.135116 -0.185815 -0.186067 0.301820 -0.038702 0.025219 0.012627 0.031351 0.035760 0.034639 0.039140 0.036500 -0.118970 -0.134671 0.016009 0.028517 0.370349 -0.244383 0.293248 0.042238 0.046468 0.032602 0.043047 -0.095102 0.295252 -0.109032 0.052086 0.037021 0.049094 0.038090 0.029158 0.035743 -0.014218 0.026929 0.293357 0.297177 -0.035549 0.025267 0.014603 0.032240 0.038688 0.035537 0.042113 0.037476 -0.115151 -0.129471 0.018594 0.029031 0.372433 -0.241919 0.292617 0.044363 0.046983 0.033122 0.044001 -0.095795 0.292681 -0.108821 0.053938 0.037942 0.051504 0.038706 0.031475 0.036483 -0.010559 0.027201 0.292405 0.234367 0.235962 0.379786 0.395034 0.167455 0.100625 -0.548980 0.167064 0.097384 -0.545967 0.173684 0.180034 -0.521778 0.110248 0.063550 -0.590358 0.073318 0.106986 -0.586875 -0.033334 0.028137 -0.650836 -0.166720 -0.166258 -0.163763 -0.167659 -0.084315 -0.158366 -0.619088 0.170945 0.171010 0.182179 -0.619784 0.163867 0.168557 0.180206 -0.620731 0.161921 0.176966 0.171478 -0.624198 0.192919 0.178403 0.191971 -0.622268 0.193950 0.179978 0.181279 -0.624224 0.191901 0.191196 0.178712</array>
                  <array dataType="xsd:double" dictRef="x:spin" size="120">0.618270 0.611516 1.620688 1.624913 0.060621 0.002801 0.000906 0.003401 0.000895 -0.003903 -0.000287 0.002523 0.000879 0.003347 0.001936 0.002367 0.000769 0.005778 0.010897 0.058948 -0.002674 0.000265 0.001832 0.000821 0.001732 0.064512 0.004664 0.001645 0.000888 -0.002511 -0.000118 0.003423 0.000755 0.005038 0.001276 0.062465 0.059421 0.002682 0.000870 0.003345 0.000876 -0.003884 -0.000286 0.002480 0.000868 0.003233 0.001946 0.002259 0.000758 0.005683 0.010552 0.058043 -0.002556 0.000266 0.001758 0.000805 0.001776 0.063398 0.004860 0.001812 0.000931 -0.002590 -0.000117 0.003602 0.000777 0.005176 0.001306 0.064288 0.216670 0.216842 0.059099 0.055307 0.084546 0.000992 0.009624 0.085726 0.000911 0.009680 0.051123 0.048799 0.009513 0.001476 0.000680 -0.000151 0.000366 0.000714 -0.000611 0.000135 0.000651 0.000032 0.014029 0.013893 0.004707 0.004174 0.005385 0.003719 0.000009 -0.000024 0.000013 0.000011 0.000182 0.000002 0.000019 0.000033 -0.000025 -0.000000 -0.000034 0.000000 0.007861 -0.000137 0.001350 0.002244 0.010467 0.001484 0.000901 0.000829 0.007776 0.002282 -0.000135 0.001243</array>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="120">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="120">Cu Cu Ni Ni N C H C H C H C H C C C H N C N C H C H C N C C H C H C H C H N N C H C H C H C H C C C H N C N C H C H C N C C H C H C H C H N O O O O O O C O O C O O C O O C O O C O O C H H H H H H C F F F C F F F C F F F C F F F C F F F C F F F</array>
                     <array dataType="xsd:double" dictRef="o:na" size="120">28.4527 28.4925 27.1598 27.1840 7.1743 5.9743 0.8912 6.0945 0.8880 6.0290 0.8786 6.1822 0.9092 5.8103 5.8007 6.1494 0.8718 6.8202 5.8496 7.0810 5.9904 0.8632 6.1100 0.8953 5.6647 7.0868 5.9399 6.0913 0.9034 6.0359 0.8709 6.0776 0.8791 5.9541 0.8663 7.0593 7.1826 5.9668 0.8935 6.0865 0.8842 6.0277 0.8770 6.1417 0.9033 5.9123 5.7807 6.1054 0.8608 6.8612 5.7898 7.1066 5.9812 0.8617 6.1197 0.8967 5.6025 7.1615 5.9512 6.0961 0.9026 6.0357 0.8704 6.0708 0.8771 5.9502 0.8654 7.0390 8.8868 8.8604 8.5392 8.4495 8.4875 8.4548 5.6447 8.4829 8.4530 5.6759 8.4708 8.4491 5.6163 8.5154 8.4870 5.6963 8.4705 8.5008 5.7353 8.4798 8.4963 5.7680 0.6580 0.6366 0.7387 0.7304 0.7647 0.7345 5.5789 9.1691 9.1641 9.1642 5.5857 9.1721 9.1712 9.1629 5.5917 9.1834 9.1782 9.1731 5.5692 9.1583 9.1607 9.1586 5.6087 9.1517 9.1606 9.1588 5.5732 9.1589 9.1594 9.1609</array>
                     <array dataType="xsd:double" dictRef="o:za" size="120">29.0000 29.0000 28.0000 28.0000 7.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 6.0000 6.0000 6.0000 1.0000 7.0000 6.0000 7.0000 6.0000 1.0000 6.0000 1.0000 6.0000 7.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 7.0000 7.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 6.0000 6.0000 6.0000 1.0000 7.0000 6.0000 7.0000 6.0000 1.0000 6.0000 1.0000 6.0000 7.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 7.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 6.0000 8.0000 8.0000 6.0000 8.0000 8.0000 6.0000 8.0000 8.0000 6.0000 8.0000 8.0000 6.0000 8.0000 8.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 6.0000 9.0000 9.0000 9.0000 6.0000 9.0000 9.0000 9.0000 6.0000 9.0000 9.0000 9.0000 6.0000 9.0000 9.0000 9.0000 6.0000 9.0000 9.0000 9.0000 6.0000 9.0000 9.0000 9.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="120">0.5473 0.5075 0.8402 0.8160 -0.1743 0.0257 0.1088 -0.0945 0.1120 -0.0290 0.1214 -0.1822 0.0908 0.1897 0.1993 -0.1494 0.1282 0.1798 0.1504 -0.0810 0.0096 0.1368 -0.1100 0.1047 0.3353 -0.0868 0.0601 -0.0913 0.0966 -0.0359 0.1291 -0.0776 0.1209 0.0459 0.1337 -0.0593 -0.1826 0.0332 0.1065 -0.0865 0.1158 -0.0277 0.1230 -0.1417 0.0967 0.0877 0.2193 -0.1054 0.1392 0.1388 0.2102 -0.1066 0.0188 0.1383 -0.1197 0.1033 0.3975 -0.1615 0.0488 -0.0961 0.0974 -0.0357 0.1296 -0.0708 0.1229 0.0498 0.1346 -0.0390 -0.8868 -0.8604 -0.5392 -0.4495 -0.4875 -0.4548 0.3553 -0.4829 -0.4530 0.3241 -0.4708 -0.4491 0.3837 -0.5154 -0.4870 0.3037 -0.4705 -0.5008 0.2647 -0.4798 -0.4963 0.2320 0.3420 0.3634 0.2613 0.2696 0.2353 0.2655 0.4211 -0.1691 -0.1641 -0.1642 0.4143 -0.1721 -0.1712 -0.1629 0.4083 -0.1834 -0.1782 -0.1731 0.4308 -0.1583 -0.1607 -0.1586 0.3913 -0.1517 -0.1606 -0.1588 0.4268 -0.1589 -0.1594 -0.1609</array>
                     <array dataType="xsd:double" dictRef="o:va" size="120">2.3840 2.4126 3.3591 3.4165 3.0521 4.0230 1.0281 3.9322 1.0061 3.9041 0.9983 4.0109 1.0181 3.7241 3.6778 3.9534 1.0170 3.4965 3.9940 2.9607 3.9209 1.0034 3.8740 1.0165 3.6678 3.1491 3.9213 3.9392 1.0165 3.9114 0.9957 3.9134 0.9997 4.0019 1.0024 3.1778 3.0865 4.0127 1.0354 3.9322 1.0052 3.9041 0.9983 3.9666 1.0160 3.9255 3.7142 3.9592 1.0096 3.5143 3.8966 2.9963 3.9122 1.0021 3.8885 1.0172 3.5233 3.0785 3.9654 3.9378 1.0166 3.9150 0.9959 3.9079 0.9992 3.9980 1.0034 3.2126 1.5429 1.5359 1.9952 2.0595 1.9696 2.0659 4.1339 1.9760 2.0598 4.1908 1.9897 1.9849 4.0496 1.8716 2.0069 4.2009 2.0364 1.9012 4.2946 2.0008 1.9529 4.4616 0.9625 0.9189 1.0721 1.0589 1.0030 1.0595 4.4726 1.1262 1.1422 1.1475 4.5096 1.1233 1.1261 1.1474 4.2545 1.1122 1.0951 1.1365 4.5133 1.1507 1.1474 1.1574 4.5534 1.1640 1.1471 1.1492 4.5301 1.1574 1.1488 1.1466</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="120">2.0203 2.0569 2.0915 2.1416 3.0469 4.0230 1.0281 3.9322 1.0061 3.9041 0.9983 4.0109 1.0181 3.7241 3.6778 3.9534 1.0170 3.4965 3.9939 2.9558 3.9209 1.0034 3.8740 1.0165 3.6678 3.1433 3.9213 3.9392 1.0165 3.9114 0.9957 3.9134 0.9997 4.0018 1.0024 3.1722 3.0815 4.0127 1.0354 3.9322 1.0052 3.9041 0.9983 3.9666 1.0160 3.9255 3.7142 3.9592 1.0096 3.5142 3.8965 2.9917 3.9122 1.0021 3.8885 1.0172 3.5232 3.0730 3.9654 3.9378 1.0166 3.9150 0.9959 3.9078 0.9992 3.9980 1.0034 3.2066 1.5154 1.5081 1.9909 2.0559 1.9609 2.0659 4.1339 1.9670 2.0598 4.1907 1.9868 1.9823 4.0495 1.8716 2.0069 4.2009 2.0364 1.9012 4.2946 2.0008 1.9529 4.4616 0.9625 0.9189 1.0720 1.0589 1.0030 1.0595 4.4726 1.1262 1.1422 1.1475 4.5096 1.1233 1.1261 1.1474 4.2545 1.1122 1.0951 1.1365 4.5132 1.1507 1.1474 1.1574 4.5532 1.1640 1.1471 1.1492 4.5300 1.1574 1.1488 1.1466</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="120">0.3637 0.3557 1.2676 1.2749 0.0051 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 0.0048 0.0000 0.0000 0.0000 0.0000 0.0001 0.0058 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0056 0.0050 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 0.0047 0.0000 0.0000 0.0000 0.0000 0.0001 0.0056 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0060 0.0275 0.0278 0.0043 0.0036 0.0087 0.0000 0.0001 0.0090 0.0000 0.0001 0.0029 0.0026 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0001 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="139">0.3985 0.3683 0.3413 0.2710 0.1701 0.4724 0.3943 0.3760 0.2484 0.1395 0.3512 0.4387 0.2167 0.3055 0.2474 0.3556 0.4501 0.1437 0.2197 0.2735 0.2488 1.4313 1.0860 0.1012 0.9599 1.3956 0.9918 1.3757 0.9805 1.4143 1.0200 1.3726 1.0300 1.4443 1.0894 1.0243 1.2027 1.0807 1.1709 1.3135 1.3036 0.9912 1.4960 1.0075 1.2487 1.2556 1.0102 1.3624 1.3130 1.0042 1.4027 0.9763 1.3874 0.9933 1.3793 0.9606 1.4260 1.4199 1.1673 0.9584 1.3977 0.9882 1.3783 0.9801 1.4094 1.0178 1.3782 1.0431 1.4623 1.1033 1.0004 1.2052 1.0832 1.1712 1.3169 1.2186 0.9891 1.4924 1.0106 1.2506 1.1653 1.0066 1.3637 1.3017 1.0054 1.4013 0.9757 1.3888 0.9910 1.3765 0.9601 1.4258 0.8572 0.8617 0.8549 0.8523 0.9604 0.8196 0.1036 1.4622 1.6996 0.9616 1.5028 1.7038 0.9611 0.1075 1.5321 1.5450 0.9713 1.5692 1.6406 0.1490 0.9648 1.6460 0.1864 1.6445 0.9470 1.8500 1.6446 0.1598 0.9204 1.1208 1.1338 1.1413 1.1211 1.1247 1.1514 1.0749 1.0553 1.1310 1.1310 1.1313 1.1460 1.1620 1.1443 1.1484 1.1475 1.1295 1.1379</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="139">0 25 0 35 0 68 0 72 0 81 1 57 1 67 1 69 1 75 1 85 2 36 2 51 2 68 2 71 2 78 3 4 3 19 3 68 3 69 3 70 3 79 4 5 4 13 4 14 5 6 5 7 7 8 7 9 9 10 9 11 11 12 11 13 13 14 14 15 14 19 15 16 15 17 17 18 17 20 18 19 18 25 20 21 20 22 22 23 22 24 24 25 24 26 26 27 26 35 27 28 27 29 29 30 29 31 31 32 31 33 33 34 33 35 36 37 36 45 37 38 37 39 39 40 39 41 41 42 41 43 43 44 43 45 45 46 46 47 46 51 47 48 47 49 49 50 49 52 50 51 50 57 52 53 52 54 54 55 54 56 56 57 56 58 58 59 58 67 59 60 59 61 61 62 61 63 63 64 63 65 65 66 65 67 68 90 69 91 70 92 70 93 71 94 71 95 72 73 72 74 73 74 74 116 75 77 76 77 77 108 78 79 78 80 79 80 80 112 81 83 82 83 82 92 83 100 84 86 84 95 85 86 86 96 87 89 88 89 88 93 89 104 96 97 96 98 96 99 100 101 100 102 100 103 104 105 104 106 104 107 108 109 108 110 108 111 112 113 112 114 112 115 116 117 116 118 116 119</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.310608217</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-11543.526349632719</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">0.539622018 4.766041650 5.305663668 52.720126234 -33.325413025 19.394713209 -15.928069744 12.499884582 -3.428185162</array>
                  <scalar dataType="xsd:string" dictRef="o:dipolemethod">SCF</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">20.397485652</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">51.846288234</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">1539.23</scalar>
               </module>
               <module cmlx:templateRef="innerenergy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="contributions">
                     <scalar dataType="xsd:double" dictRef="o:electronic" units="nonsi:hartree">-11543.52634963</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.72981241</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalvibcorrection"
                             units="nonsi:hartree">0.08755958</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">-11542.70614510</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.09039212</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:nonthermalcorr"
                             units="nonsi:hartree">0.72981241</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.82020453</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-11542.70614510</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-11542.70520090</scalar>
               </module>
               <module cmlx:templateRef="entropy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:elect" units="nonsi:hartree">0.00183729</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi:hartree">0.16363563</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01983384</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02274314</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.20804990</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-11542.70520090</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalentropycorr"
                          units="nonsi:hartree">-0.20804990</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsenthalpy"
                          units="nonsi:hartree">-11542.91325080</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsminuselec"
                          units="nonsi:hartree">0.61309884</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
