<?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="75">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="75">Cu Ni Ni N N N N N C H C H C H C H C C C H C H C C H C C C H C H C H C H O H O O C C F F F O O C C F F F O O C C F F F O O C C F F F O O C C F F F O H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="75">1 2 2 3 3 3 3 3 4 5 4 5 4 5 4 5 4 4 4 5 4 5 4 4 5 4 4 4 5 4 5 4 5 4 5 6 5 6 6 4 4 7 7 7 6 6 4 4 7 7 7 6 6 4 4 7 7 7 6 6 4 4 7 7 7 6 6 4 4 7 7 7 6 5 5</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="11.04903"
                        y3="4.775883"
                        z3="18.08039"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="9.591396"
                        y3="8.041828"
                        z3="18.143038"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="8.278159"
                        y3="5.131342"
                        z3="19.406693"/>
                  <atom elementType="N"
                        id="a4"
                        x3="9.331394"
                        y3="9.971147"
                        z3="17.470035"/>
                  <atom elementType="N"
                        id="a5"
                        x3="10.775146"
                        y3="8.039041"
                        z3="16.448148"/>
                  <atom elementType="N"
                        id="a6"
                        x3="11.545053"
                        y3="5.766884"
                        z3="16.452007"/>
                  <atom elementType="N"
                        id="a7"
                        x3="12.087954"
                        y3="7.043466"
                        z3="14.709386"/>
                  <atom elementType="N"
                        id="a8"
                        x3="12.117409"
                        y3="3.327923"
                        z3="17.158276"/>
                  <atom elementType="C"
                        id="a9"
                        x3="8.604454"
                        y3="10.911754"
                        z3="18.081724"/>
                  <atom elementType="H"
                        id="a10"
                        x3="8.088191"
                        y3="10.596354"
                        z3="18.980596"/>
                  <atom elementType="C"
                        id="a11"
                        x3="8.515294"
                        y3="12.215797"
                        z3="17.596512"/>
                  <atom elementType="H"
                        id="a12"
                        x3="7.912083"
                        y3="12.945397"
                        z3="18.124503"/>
                  <atom elementType="C"
                        id="a13"
                        x3="9.210603"
                        y3="12.549794"
                        z3="16.438202"/>
                  <atom elementType="H"
                        id="a14"
                        x3="9.167484"
                        y3="13.555664"
                        z3="16.034976"/>
                  <atom elementType="C"
                        id="a15"
                        x3="9.969038"
                        y3="11.572566"
                        z3="15.799047"/>
                  <atom elementType="H"
                        id="a16"
                        x3="10.522985"
                        y3="11.812466"
                        z3="14.89996"/>
                  <atom elementType="C"
                        id="a17"
                        x3="10.008417"
                        y3="10.286637"
                        z3="16.340901"/>
                  <atom elementType="C"
                        id="a18"
                        x3="10.769506"
                        y3="9.18073"
                        z3="15.744988"/>
                  <atom elementType="C"
                        id="a19"
                        x3="11.439889"
                        y3="9.285934"
                        z3="14.500707"/>
                  <atom elementType="H"
                        id="a20"
                        x3="11.4305"
                        y3="10.207996"
                        z3="13.937188"/>
                  <atom elementType="C"
                        id="a21"
                        x3="12.097626"
                        y3="8.204898"
                        z3="13.988557"/>
                  <atom elementType="H"
                        id="a22"
                        x3="12.627339"
                        y3="8.194156"
                        z3="13.045007"/>
                  <atom elementType="C"
                        id="a23"
                        x3="11.417489"
                        y3="6.985841"
                        z3="15.941137"/>
                  <atom elementType="C"
                        id="a24"
                        x3="12.644999"
                        y3="5.806603"
                        z3="14.471088"/>
                  <atom elementType="H"
                        id="a25"
                        x3="13.220363"
                        y3="5.600382"
                        z3="13.583175"/>
                  <atom elementType="C"
                        id="a26"
                        x3="12.302185"
                        y3="5.036561"
                        z3="15.559873"/>
                  <atom elementType="C"
                        id="a27"
                        x3="12.604317"
                        y3="3.667996"
                        z3="15.9379"/>
                  <atom elementType="C"
                        id="a28"
                        x3="13.326266"
                        y3="2.764405"
                        z3="15.160754"/>
                  <atom elementType="H"
                        id="a29"
                        x3="13.702096"
                        y3="3.063049"
                        z3="14.188773"/>
                  <atom elementType="C"
                        id="a30"
                        x3="13.54998"
                        y3="1.484943"
                        z3="15.660078"/>
                  <atom elementType="H"
                        id="a31"
                        x3="14.10851"
                        y3="0.762417"
                        z3="15.074849"/>
                  <atom elementType="C"
                        id="a32"
                        x3="13.050132"
                        y3="1.144373"
                        z3="16.916146"/>
                  <atom elementType="H"
                        id="a33"
                        x3="13.204619"
                        y3="0.158198"
                        z3="17.337807"/>
                  <atom elementType="C"
                        id="a34"
                        x3="12.336029"
                        y3="2.096097"
                        z3="17.637027"/>
                  <atom elementType="H"
                        id="a35"
                        x3="11.924782"
                        y3="1.886318"
                        z3="18.616888"/>
                  <atom elementType="O"
                        id="a36"
                        x3="9.933172"
                        y3="6.169104"
                        z3="18.875361"/>
                  <atom elementType="H"
                        id="a37"
                        x3="10.389968"
                        y3="6.436681"
                        z3="19.726271"/>
                  <atom elementType="O"
                        id="a38"
                        x3="11.367513"
                        y3="3.908814"
                        z3="19.842237"/>
                  <atom elementType="O"
                        id="a39"
                        x3="9.342549"
                        y3="4.136057"
                        z3="20.86717"/>
                  <atom elementType="C"
                        id="a40"
                        x3="10.53863"
                        y3="3.794368"
                        z3="20.789102"/>
                  <atom elementType="C"
                        id="a41"
                        x3="11.154088"
                        y3="3.115301"
                        z3="22.049649"/>
                  <atom elementType="F"
                        id="a42"
                        x3="11.661948"
                        y3="1.894679"
                        z3="21.742229"/>
                  <atom elementType="F"
                        id="a43"
                        x3="10.255417"
                        y3="2.945135"
                        z3="23.039336"/>
                  <atom elementType="F"
                        id="a44"
                        x3="12.172383"
                        y3="3.865446"
                        z3="22.543848"/>
                  <atom elementType="O"
                        id="a45"
                        x3="6.948485"
                        y3="5.893698"
                        z3="18.047234"/>
                  <atom elementType="O"
                        id="a46"
                        x3="8.08653"
                        y3="7.466427"
                        z3="16.853171"/>
                  <atom elementType="C"
                        id="a47"
                        x3="7.155811"
                        y3="6.65921"
                        z3="17.076189"/>
                  <atom elementType="C"
                        id="a48"
                        x3="6.092455"
                        y3="6.542075"
                        z3="15.941949"/>
                  <atom elementType="F"
                        id="a49"
                        x3="6.356372"
                        y3="5.442295"
                        z3="15.180339"/>
                  <atom elementType="F"
                        id="a50"
                        x3="6.084487"
                        y3="7.610219"
                        z3="15.114553"/>
                  <atom elementType="F"
                        id="a51"
                        x3="4.838679"
                        y3="6.398247"
                        z3="16.432285"/>
                  <atom elementType="O"
                        id="a52"
                        x3="8.315546"
                        y3="8.421955"
                        z3="19.723022"/>
                  <atom elementType="O"
                        id="a53"
                        x3="7.732642"
                        y3="6.499848"
                        z3="20.813284"/>
                  <atom elementType="C"
                        id="a54"
                        x3="7.8298"
                        y3="7.739924"
                        z3="20.657078"/>
                  <atom elementType="C"
                        id="a55"
                        x3="7.265757"
                        y3="8.613705"
                        z3="21.81975"/>
                  <atom elementType="F"
                        id="a56"
                        x3="6.357265"
                        y3="9.512225"
                        z3="21.358415"/>
                  <atom elementType="F"
                        id="a57"
                        x3="6.662388"
                        y3="7.889809"
                        z3="22.785784"/>
                  <atom elementType="F"
                        id="a58"
                        x3="8.267281"
                        y3="9.321829"
                        z3="22.407953"/>
                  <atom elementType="O"
                        id="a59"
                        x3="11.145802"
                        y3="8.801342"
                        z3="19.30889"/>
                  <atom elementType="O"
                        id="a60"
                        x3="11.195567"
                        y3="7.22701"
                        z3="20.950758"/>
                  <atom elementType="C"
                        id="a61"
                        x3="11.492629"
                        y3="8.317936"
                        z3="20.424122"/>
                  <atom elementType="C"
                        id="a62"
                        x3="12.416608"
                        y3="9.277462"
                        z3="21.237225"/>
                  <atom elementType="F"
                        id="a63"
                        x3="13.481503"
                        y3="9.690243"
                        z3="20.500704"/>
                  <atom elementType="F"
                        id="a64"
                        x3="12.90348"
                        y3="8.711017"
                        z3="22.36335"/>
                  <atom elementType="F"
                        id="a65"
                        x3="11.732513"
                        y3="10.394352"
                        z3="21.611683"/>
                  <atom elementType="O"
                        id="a66"
                        x3="8.887996"
                        y3="3.81492"
                        z3="17.921586"/>
                  <atom elementType="O"
                        id="a67"
                        x3="7.059855"
                        y3="2.484623"
                        z3="17.762814"/>
                  <atom elementType="C"
                        id="a68"
                        x3="8.141687"
                        y3="2.949596"
                        z3="17.366594"/>
                  <atom elementType="C"
                        id="a69"
                        x3="8.689064"
                        y3="2.393987"
                        z3="16.015415"/>
                  <atom elementType="F"
                        id="a70"
                        x3="9.371233"
                        y3="3.327376"
                        z3="15.309244"/>
                  <atom elementType="F"
                        id="a71"
                        x3="9.540043"
                        y3="1.354817"
                        z3="16.241729"/>
                  <atom elementType="F"
                        id="a72"
                        x3="7.698072"
                        y3="1.93358"
                        z3="15.220167"/>
                  <atom elementType="O"
                        id="a73"
                        x3="6.642201"
                        y3="3.929829"
                        z3="19.96541"/>
                  <atom elementType="H"
                        id="a74"
                        x3="5.846735"
                        y3="4.473977"
                        z3="19.846155"/>
                  <atom elementType="H"
                        id="a75"
                        x3="6.6452"
                        y3="3.301716"
                        z3="19.186197"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a38" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a36" order="S"/>
                  <bond atomRefs2="a2 a52" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a46" order="S"/>
                  <bond atomRefs2="a2 a36" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a59" order="S"/>
                  <bond atomRefs2="a3 a66" order="S"/>
                  <bond atomRefs2="a3 a53" order="S"/>
                  <bond atomRefs2="a3 a36" order="S"/>
                  <bond atomRefs2="a3 a39" order="S"/>
                  <bond atomRefs2="a3 a45" order="S"/>
                  <bond atomRefs2="a3 a73" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a48 a51" order="S"/>
                  <bond atomRefs2="a48 a49" order="S"/>
                  <bond atomRefs2="a48 a50" order="S"/>
                  <bond atomRefs2="a52 a54" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
                  <bond atomRefs2="a55 a57" order="S"/>
                  <bond atomRefs2="a55 a58" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a62 a65" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a66 a68" order="S"/>
                  <bond atomRefs2="a67 a68" order="S"/>
                  <bond atomRefs2="a68 a69" order="S"/>
                  <bond atomRefs2="a69 a72" order="S"/>
                  <bond atomRefs2="a69 a71" order="S"/>
                  <bond atomRefs2="a69 a70" order="S"/>
                  <bond atomRefs2="a73 a74" order="S"/>
                  <bond atomRefs2="a73 a75" order="S"/>
               </bondArray>
               <formula concise="C26H14CuF15N5Ni2O12">
                  <atomArray count="26 14 1 15 5 2 12" elementType="C H Cu F N Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1040.213348</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C16H11N5.5C2F3O2.Cu.2Ni.H2O.HO/c1-3-8-17-12(5-1)14-7-10-21-11-15(20-16(21)19-14)13-6-2-4-9-18-13;5*3-2(4,5)1(6)7;;;;;/h1-11H;;;;;;;;;1H2;1H/q-4;3*-2;2*-1;+3;+4;+5;;/rC26H14CuF15N5Ni2O12/c28-22(29,30)16(50)54-48-45-9-4-2-6-13(45)14-7-10-43-11-15-12-5-1-3-8-44(12)27(46(15)21(43)47(14)48)53-18(24(34,35)36)58-49(52,61(27)48,55-17(51)23(31,32)33,59-19(56-48)25(37,38)39)60-20(57-48)26(40,41)42/h1-11,61H,52H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,30,11,32,15,28,19,9,34,21,24,17,27,18,26,23,4,8,5,6,7;40,41,42,43,44,38,39;47,48,49,50,51,45,46;54,55,56,57,58,52,53;61,62,63,64,65,59,60;68,69,70,71,72,66,67;1;3;2;73;36/E:;5*(3,4,5)(6,7);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17-1,18-1,19-1,20-1;3*1.3,6-1,7-1;2*1.3,6-1,7.1;;;;;1.1/rA:75nCuNiNiNNNNNC3HC3HC3HC3HC3C3C3HC3HC3C3HC3C3C3HC3HC3HC3HO4HOOC3CFFFOOC3CFFFOOC3CFFFOO1C3CFFFOO1C3CFFFO3HH/rB:;;s2;s2;s1;;s1;s4;s9;s9;s11;s11;s13;s13;s15;s4s15;s5s17;s18;s19;s7s19;s21;s5s6s7;s7;s24;s6s24;s8s26;s27;s28;s28;s30;s30;s32;s8s32;s34;s1s2s3;s36;s1;s3;s38s39;s40;s41;s41;s41;s3;s2;s45s46;s47;s48;s48;s48;s2;s3;s52s53;s54;s55;s55;s55;s2;;s59s60;s61;s62;s62;s62;s3;;s66s67;s68;s69;s69;s69;s3;s73;s73;/rC:11.049,4.7759,18.0804;9.5914,8.0418,18.143;8.2782,5.1313,19.4067;9.3314,9.9711,17.47;10.7751,8.039,16.4481;11.5451,5.7669,16.452;12.088,7.0435,14.7094;12.1174,3.3279,17.1583;8.6045,10.9118,18.0817;8.0882,10.5964,18.9806;8.5153,12.2158,17.5965;7.9121,12.9454,18.1245;9.2106,12.5498,16.4382;9.1675,13.5557,16.035;9.969,11.5726,15.799;10.523,11.8125,14.9;10.0084,10.2866,16.3409;10.7695,9.1807,15.745;11.4399,9.2859,14.5007;11.4305,10.208,13.9372;12.0976,8.2049,13.9886;12.6273,8.1942,13.045;11.4175,6.9858,15.9411;12.645,5.8066,14.4711;13.2204,5.6004,13.5832;12.3022,5.0366,15.5599;12.6043,3.668,15.9379;13.3263,2.7644,15.1608;13.7021,3.063,14.1888;13.55,1.4849,15.6601;14.1085,.7624,15.0748;13.0501,1.1444,16.9161;13.2046,.1582,17.3378;12.336,2.0961,17.637;11.9248,1.8863,18.6169;9.9332,6.1691,18.8754;10.39,6.4367,19.7263;11.3675,3.9088,19.8422;9.3425,4.1361,20.8672;10.5386,3.7944,20.7891;11.1541,3.1153,22.0496;11.6619,1.8947,21.7422;10.2554,2.9451,23.0393;12.1724,3.8654,22.5438;6.9485,5.8937,18.0472;8.0865,7.4664,16.8532;7.1558,6.6592,17.0762;6.0925,6.5421,15.9419;6.3564,5.4423,15.1803;6.0845,7.6102,15.1146;4.8387,6.3982,16.4323;8.3155,8.422,19.723;7.7326,6.4998,20.8133;7.8298,7.7399,20.6571;7.2658,8.6137,21.8197;6.3573,9.5122,21.3584;6.6624,7.8898,22.7858;8.2673,9.3218,22.408;11.1458,8.8013,19.3089;11.1956,7.227,20.9508;11.4926,8.3179,20.4241;12.4166,9.2775,21.2372;13.4815,9.6902,20.5007;12.9035,8.711,22.3634;11.7325,10.3944,21.6117;8.888,3.8149,17.9216;7.0599,2.4846,17.7628;8.1417,2.9496,17.3666;8.6891,2.394,16.0154;9.3712,3.3274,15.3092;9.54,1.3548,16.2417;7.6981,1.9336,15.2202;6.6422,3.9298,19.9654;5.8467,4.474,19.8462;6.6452,3.3017,19.1862;/R:/0/N:30,13,32,11,28,15,19,34,9,21,24,27,17,18,26,61,68,40,47,54,23,62,69,41,48,55,1,63,64,65,70,71,72,42,43,44,49,50,51,56,57,58,7,8,4,6,5,2,3,60,67,73,38,59,66,46,52,39,45,53,36/E:(19,20)(25,26)(28,29,30)(31,32,33)(34,35,36)(37,38,39,40,41,42)(56,57)(59,60)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,27.4,48.6,49.6,50.1,51.1,52.3,61.4</scalar>
               </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">3265</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">CuNiNi_Cu_5mem_H2Ocap</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">6</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">521</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2186</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">14777.3717927710 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVKDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">50</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">24</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold    (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-02</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Pseudo random numbers</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Inactive MOs</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">canonical</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Preconditioner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Diag</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Full preconditioner red. dimension</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">250</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">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="11.04903"
                                 y3="4.775883"
                                 z3="18.08039">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">29</scalar>
                           </atom>
                           <atom elementType="Ni"
                                 id="a2"
                                 x3="9.591396"
                                 y3="8.041828"
                                 z3="18.143038">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">28</scalar>
                           </atom>
                           <atom elementType="Ni"
                                 id="a3"
                                 x3="8.278159"
                                 y3="5.131342"
                                 z3="19.406693">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">28</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="9.331394"
                                 y3="9.971147"
                                 z3="17.470035">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="10.775146"
                                 y3="8.039041"
                                 z3="16.448148">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="11.545053"
                                 y3="5.766884"
                                 z3="16.452007">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="12.087954"
                                 y3="7.043466"
                                 z3="14.709386">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="12.117409"
                                 y3="3.327923"
                                 z3="17.158276">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="8.604454"
                                 y3="10.911754"
                                 z3="18.081724">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="8.088191"
                                 y3="10.596354"
                                 z3="18.980596">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="8.515294"
                                 y3="12.215797"
                                 z3="17.596512">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="7.912083"
                                 y3="12.945397"
                                 z3="18.124503">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <bond atomRefs2="a62 a63" order="S"/>
                           <bond atomRefs2="a62 a64" order="S"/>
                           <bond atomRefs2="a66 a68" order="S"/>
                           <bond atomRefs2="a67 a68" order="S"/>
                           <bond atomRefs2="a68 a69" order="S"/>
                           <bond atomRefs2="a69 a72" order="S"/>
                           <bond atomRefs2="a69 a71" order="S"/>
                           <bond atomRefs2="a69 a70" order="S"/>
                           <bond atomRefs2="a73 a74" order="S"/>
                           <bond atomRefs2="a73 a75" order="S"/>
                        </bondArray>
                        <formula concise="C26H14CuF15N5Ni2O12">
                           <atomArray count="26 14 1 15 5 2 12" elementType="C H Cu F N Ni O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1040.213348</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C16H11N5.5C2F3O2.Cu.2Ni.H2O.HO/c1-3-8-17-12(5-1)14-7-10-21-11-15(20-16(21)19-14)13-6-2-4-9-18-13;5*3-2(4,5)1(6)7;;;;;/h1-11H;;;;;;;;;1H2;1H/q-4;3*-2;2*-1;+3;+4;+5;;/rC26H14CuF15N5Ni2O12/c28-22(29,30)16(50)54-48-45-9-4-2-6-13(45)14-7-10-43-11-15-12-5-1-3-8-44(12)27(46(15)21(43)47(14)48)53-18(24(34,35)36)58-49(52,61(27)48,55-17(51)23(31,32)33,59-19(56-48)25(37,38)39)60-20(57-48)26(40,41)42/h1-11,61H,52H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,30,11,32,15,28,19,9,34,21,24,17,27,18,26,23,4,8,5,6,7;40,41,42,43,44,38,39;47,48,49,50,51,45,46;54,55,56,57,58,52,53;61,62,63,64,65,59,60;68,69,70,71,72,66,67;1;3;2;73;36/E:;5*(3,4,5)(6,7);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17-1,18-1,19-1,20-1;3*1.3,6-1,7-1;2*1.3,6-1,7.1;;;;;1.1/rA:75nCuNiNiNNNNNC3HC3HC3HC3HC3C3C3HC3HC3C3HC3C3C3HC3HC3HC3HO4HOOC3CFFFOOC3CFFFOOC3CFFFOO1C3CFFFOO1C3CFFFO3HH/rB:;;s2;s2;s1;;s1;s4;s9;s9;s11;s11;s13;s13;s15;s4s15;s5s17;s18;s19;s7s19;s21;s5s6s7;s7;s24;s6s24;s8s26;s27;s28;s28;s30;s30;s32;s8s32;s34;s1s2s3;s36;s1;s3;s38s39;s40;s41;s41;s41;s3;s2;s45s46;s47;s48;s48;s48;s2;s3;s52s53;s54;s55;s55;s55;s2;;s59s60;s61;s62;s62;s62;s3;;s66s67;s68;s69;s69;s69;s3;s73;s73;/rC:11.049,4.7759,18.0804;9.5914,8.0418,18.143;8.2782,5.1313,19.4067;9.3314,9.9711,17.47;10.7751,8.039,16.4481;11.5451,5.7669,16.452;12.088,7.0435,14.7094;12.1174,3.3279,17.1583;8.6045,10.9118,18.0817;8.0882,10.5964,18.9806;8.5153,12.2158,17.5965;7.9121,12.9454,18.1245;9.2106,12.5498,16.4382;9.1675,13.5557,16.035;9.969,11.5726,15.799;10.523,11.8125,14.9;10.0084,10.2866,16.3409;10.7695,9.1807,15.745;11.4399,9.2859,14.5007;11.4305,10.208,13.9372;12.0976,8.2049,13.9886;12.6273,8.1942,13.045;11.4175,6.9858,15.9411;12.645,5.8066,14.4711;13.2204,5.6004,13.5832;12.3022,5.0366,15.5599;12.6043,3.668,15.9379;13.3263,2.7644,15.1608;13.7021,3.063,14.1888;13.55,1.4849,15.6601;14.1085,.7624,15.0748;13.0501,1.1444,16.9161;13.2046,.1582,17.3378;12.336,2.0961,17.637;11.9248,1.8863,18.6169;9.9332,6.1691,18.8754;10.39,6.4367,19.7263;11.3675,3.9088,19.8422;9.3425,4.1361,20.8672;10.5386,3.7944,20.7891;11.1541,3.1153,22.0496;11.6619,1.8947,21.7422;10.2554,2.9451,23.0393;12.1724,3.8654,22.5438;6.9485,5.8937,18.0472;8.0865,7.4664,16.8532;7.1558,6.6592,17.0762;6.0925,6.5421,15.9419;6.3564,5.4423,15.1803;6.0845,7.6102,15.1146;4.8387,6.3982,16.4323;8.3155,8.422,19.723;7.7326,6.4998,20.8133;7.8298,7.7399,20.6571;7.2658,8.6137,21.8197;6.3573,9.5122,21.3584;6.6624,7.8898,22.7858;8.2673,9.3218,22.408;11.1458,8.8013,19.3089;11.1956,7.227,20.9508;11.4926,8.3179,20.4241;12.4166,9.2775,21.2372;13.4815,9.6902,20.5007;12.9035,8.711,22.3634;11.7325,10.3944,21.6117;8.888,3.8149,17.9216;7.0599,2.4846,17.7628;8.1417,2.9496,17.3666;8.6891,2.394,16.0154;9.3712,3.3274,15.3092;9.54,1.3548,16.2417;7.6981,1.9336,15.2202;6.6422,3.9298,19.9654;5.8467,4.474,19.8462;6.6452,3.3017,19.1862;/R:/0/N:30,13,32,11,28,15,19,34,9,21,24,27,17,18,26,61,68,40,47,54,23,62,69,41,48,55,1,63,64,65,70,71,72,42,43,44,49,50,51,56,57,58,7,8,4,6,5,2,3,60,67,73,38,59,66,46,52,39,45,53,36/E:(19,20)(25,26)(28,29,30)(31,32,33)(34,35,36)(37,38,39,40,41,42)(56,57)(59,60)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,27.4,48.6,49.6,50.1,51.1,52.3,61.4</scalar>
                        </formula>
                     </molecule>
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                     <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">60000</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 8</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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               <formula concise="C26H14CuF15N5Ni2O12">
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                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6532</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5577.4670</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2597.3870</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.3s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  1.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.2s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-8333.11725335138908</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">14777.37179277096584</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-23110.39655291599775</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-41047.64933963019575</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">17937.25278671419801</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.09249320635637</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-16644.82066948215652</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">8311.70341613076744</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00257634760873</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">262.999994785766</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">257.999996038676</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">520.999990824442</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:exchangeener"
                             units="nonsi:hartree">-616.564187356433</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:correlationener"
                             units="nonsi:hartree">-19.137096076803</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-635.701283433236</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">8.759217</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">2.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">8.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.009217</scalar>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="274">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</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="274">1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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="274"
                            units="nonsi:electronvolt">-8766.7812 -8135.9082 -8135.7875 -1047.1520 -963.6077 -963.4420 -917.1176 -917.0735 -916.8386 -839.4298 -839.4208 -839.3687 -839.2605 -839.2508 -839.2143 -665.3097 -665.2965 -665.2894 -665.2583 -665.2497 -665.2387 -665.2377 -665.2289 -665.2226 -665.2220 -665.2094 -665.2027 -665.1540 -665.1421 -665.1389 -514.5248 -514.3870 -514.3441 -514.2790 -514.2165 -514.1856 -514.1365 -514.1326 -514.0790 -513.9234 -513.8516 -513.6779 -387.0620 -385.4939 -385.2972 -385.1378 -385.0350 -278.6146 -278.5093 -278.4938 -278.4773 -278.3634 -275.6788 -275.4875 -275.4753 -275.4561 -275.4513 -275.2096 -274.3403 -274.2785 -273.9332 -273.8096 -273.8093 -273.6899 -273.4525 -273.3174 -273.0266 -272.8231 -272.7682 -272.7523 -272.7427 -272.5889 -272.5875 -115.5909 -107.2636 -107.1484 -75.4845 -75.2921 -74.3061 -69.4155 -69.3593 -69.2745 -69.2642 -69.2584 -69.1775 -33.6746 -33.6091 -33.5857 -33.5687 -33.4858 -31.4601 -31.4115 -31.3904 -31.3792 -31.3608 -31.3596 -31.3278 -31.3120 -31.2811 -31.2390 -28.0316 -27.9090 -27.8154 -27.7284 -27.6850 -27.4592 -26.0803 -25.9261 -25.7153 -25.6532 -25.4873 -25.4864 -25.3138 -25.2395 -24.8966 -24.6888 -24.4068 -21.2756 -21.0498 -21.0016 -20.7269 -20.4377 -19.4138 -18.6698 -18.5507 -18.5339 -18.5053 -18.3857 -18.0726 -17.6193 -17.1921 -16.6555 -16.5051 -16.1572 -15.9368 -15.8339 -15.7801 -15.7464 -15.6430 -15.6124 -14.8368 -14.8234 -14.7826 -14.7511 -14.7485 -14.7367 -14.7324 -14.7155 -14.7130 -14.6570 -14.6238 -14.1541 -13.9891 -13.5192 -13.5059 -13.3669 -13.3338 -13.1957 -13.1062 -13.0418 -12.9826 -12.8320 -12.6849 -12.6388 -12.4309 -12.3865 -12.3119 -12.2274 -12.1627 -12.0565 -11.8605 -11.7654 -11.7543 -11.6372 -11.5886 -11.5224 -11.5017 -11.4267 -11.4183 -11.3643 -11.3465 -11.3331 -11.3144 -11.2910 -11.2677 -11.2313 -11.1877 -11.1341 -11.0890 -11.0443 -10.9736 -10.9226 -10.8959 -10.8452 -10.7959 -10.7764 -10.6975 -10.6414 -10.5502 -10.4591 -10.4097 -10.3909 -10.3777 -10.3656 -10.3383 -10.3162 -10.2711 -10.2644 -10.2406 -10.1687 -10.1280 -10.0542 -9.9560 -9.9315 -9.8924 -9.8839 -9.8338 -9.8138 -9.7835 -9.7651 -9.7544 -9.6749 -9.6329 -9.3164 -8.8339 -8.6979 -8.6052 -8.5838 -8.4789 -8.3665 -8.2696 -8.1786 -8.1552 -8.0716 -8.0013 -7.9368 -7.8232 -7.7181 -7.6764 -7.5723 -7.4939 -7.4693 -7.3792 -7.3745 -7.2844 -7.2722 -7.2404 -7.0948 -6.9440 -6.8298 -6.7242 -6.6950 -6.5852 -6.5222 -6.4729 -6.4109 -6.3054 -6.2017 -5.9218 -5.7259 -5.4932 -5.3895 -5.1992 -3.6976 -2.6610 -2.3119 -2.1247 -1.8655 -1.5631 -1.4222 -1.3373 -1.2407 -1.1227 -1.0208</array>
                     <scalar dataType="xsd:string" dictRef="o:spin">UP</scalar>
                  </list>
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="269">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</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="269">1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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="269"
                            units="nonsi:electronvolt">-8766.7758 -8135.8945 -8135.7738 -1046.7623 -962.6801 -962.5093 -916.7174 -916.6841 -916.6777 -838.6643 -838.6604 -838.6297 -838.4958 -838.4878 -838.4644 -665.3075 -665.2954 -665.2882 -665.2584 -665.2499 -665.2370 -665.2364 -665.2274 -665.2215 -665.2204 -665.2084 -665.2016 -665.1520 -665.1423 -665.1385 -514.4611 -514.3347 -514.2954 -514.2307 -514.1599 -514.1295 -514.0865 -514.0826 -513.8652 -513.8646 -513.8517 -513.6766 -387.0539 -385.4398 -385.2311 -385.0762 -384.9767 -278.6026 -278.5047 -278.4822 -278.4654 -278.3574 -275.6828 -275.4870 -275.4775 -275.4569 -275.4532 -275.2105 -274.3436 -274.2811 -273.9334 -273.8096 -273.8090 -273.6893 -273.4534 -273.3199 -273.0243 -272.8251 -272.7702 -272.7511 -272.7402 -272.5853 -272.5829 -114.7219 -105.0906 -104.9536 -74.2737 -74.2328 -74.0217 -67.2292 -67.2080 -67.1423 -67.0797 -67.0778 -67.0239 -33.6705 -33.6075 -33.5820 -33.5649 -33.4837 -31.4565 -31.4092 -31.3890 -31.3763 -31.3603 -31.3566 -31.3256 -31.3098 -31.2788 -31.2385 -27.9542 -27.8794 -27.7499 -27.6731 -27.6350 -27.4177 -26.0008 -25.8258 -25.6297 -25.5638 -25.4431 -25.4324 -25.2457 -25.1803 -24.6347 -24.5500 -24.3542 -21.2638 -21.0305 -20.9880 -20.7057 -20.4286 -19.4042 -18.6325 -18.5272 -18.5092 -18.4713 -18.3671 -18.0532 -17.6006 -17.1686 -16.6371 -16.4859 -16.1381 -15.9024 -15.8024 -15.7603 -15.7093 -15.6149 -15.5897 -14.8317 -14.8105 -14.7803 -14.7454 -14.7422 -14.7309 -14.7226 -14.7027 -14.6865 -14.6545 -14.6181 -14.1190 -13.9634 -13.4850 -13.4642 -13.3155 -13.2655 -13.1415 -13.0532 -13.0021 -12.9444 -12.7379 -12.6199 -12.5869 -12.3681 -12.3065 -12.1864 -12.1371 -12.0324 -12.0097 -11.8096 -11.7231 -11.6869 -11.6134 -11.5644 -11.5086 -11.4897 -11.4155 -11.4097 -11.3550 -11.3413 -11.3239 -11.2788 -11.2662 -11.2162 -11.1993 -11.1403 -11.0951 -11.0680 -10.9428 -10.9020 -10.8871 -10.7939 -10.7772 -10.7444 -10.6452 -10.6010 -10.5797 -10.4994 -10.4476 -10.3862 -10.3763 -10.3531 -10.3231 -10.2893 -10.2619 -10.2185 -10.1658 -10.1162 -10.0602 -10.0148 -10.0100 -9.9290 -9.8910 -9.8773 -9.8322 -9.8120 -9.7541 -9.7356 -9.6695 -9.6363 -9.4614 -9.1704 -8.9460 -8.4778 -8.2979 -8.2489 -8.2294 -8.2168 -8.1216 -8.0481 -8.0065 -7.9239 -7.8460 -7.7644 -7.7088 -7.5871 -7.5055 -7.4131 -7.3605 -7.3224 -7.3047 -7.2379 -7.1956 -7.1795 -7.1186 -7.0223 -6.9495 -6.7298 -6.6240 -6.3283 -6.1912 -5.8909 -5.8699 -5.7975 -5.6703 -5.6559 -5.5866 -4.2823 -3.6655 -3.0372 -2.8543 -2.8281 -2.6683 -2.6253 -2.2992 -2.1078 -1.8518 -1.5360</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">5.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="75">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="75">Cu Ni Ni N N N N N C H C H C H C H C C C H C H C C H C C C H C H C H C H O H O O C C F F F O O C C F F F O O C C F F F O O C C F F F O O C C F F F O H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="75">0.429429 0.829178 0.926416 -0.106989 -0.131801 -0.121457 0.108679 -0.098330 0.027196 0.119013 -0.072021 0.121357 -0.039274 0.128118 -0.095579 0.094775 0.132669 0.194002 -0.072942 0.107010 0.011473 0.143093 0.163575 -0.078071 0.147761 0.290441 0.091011 -0.129133 0.103491 -0.033690 0.125713 -0.075279 0.121601 0.044614 0.111320 -0.817704 0.343765 -0.433993 -0.393478 0.372303 0.404063 -0.152513 -0.146339 -0.154283 -0.442025 -0.420083 0.320529 0.395757 -0.159977 -0.152746 -0.153916 -0.493811 -0.417476 0.336154 0.412628 -0.160000 -0.151130 -0.163351 -0.453399 -0.465966 0.295107 0.403035 -0.160969 -0.154737 -0.163970 -0.484486 -0.428710 0.270969 0.462512 -0.163903 -0.167094 -0.153408 -0.428161 0.257483 0.245958</array>
                     <array dataType="xsd:double" dictRef="x:spin" size="75">0.574743 1.614019 1.641679 0.073403 0.063072 0.085257 0.009222 0.096454 -0.006439 0.002566 0.006302 0.001520 -0.006496 0.000380 0.003111 0.001642 -0.000853 -0.007097 0.004216 0.001264 -0.006659 0.001252 0.000838 -0.000015 0.001446 0.003161 -0.001200 0.004119 0.001956 -0.005184 0.000271 0.007913 0.001753 -0.004958 0.003262 0.264998 -0.003563 0.071639 0.051210 -0.004680 0.018359 0.000773 0.001710 0.000795 0.050120 0.056629 -0.002128 0.017628 0.000678 0.000895 0.001098 0.048490 0.059131 -0.001651 0.018266 0.000687 0.001190 0.000734 0.059101 0.001654 -0.000909 0.009625 -0.000163 0.001398 0.000256 0.047418 -0.000018 -0.000716 0.007831 -0.000089 -0.000191 0.001221 0.052873 0.000508 0.001277</array>
                  </module>
               </module>
               <module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="75">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="75">Cu Ni Ni N N N N N C H C H C H C H C C C H C H C C H C C C H C H C H C H O H O O C C F F F O O C C F F F O O C C F F F O O C C F F F O O C C F F F O H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="75">-0.055608 -0.195675 -0.189510 0.297203 0.300146 0.260168 0.368974 0.285811 -0.024393 0.022098 0.025320 0.034018 0.042916 0.036412 0.047275 0.034629 -0.112011 -0.090209 0.032725 0.041865 0.044173 0.046344 -0.227596 0.021411 0.030031 -0.130361 -0.112182 0.046971 0.039028 0.046619 0.037238 0.020375 0.034257 -0.019187 0.031312 0.233262 -0.171985 0.177487 0.197469 -0.499399 -0.623215 0.186664 0.200639 0.185802 0.176068 0.181506 -0.515032 -0.620526 0.177062 0.191174 0.187932 0.186985 0.178055 -0.515664 -0.620282 0.181809 0.194417 0.179948 0.143225 0.088703 -0.557871 -0.623392 0.177337 0.189164 0.173742 0.202828 0.093725 -0.532028 -0.618064 0.201082 0.185550 0.192787 0.390038 -0.079180 -0.148409</array>
                  <array dataType="xsd:double" dictRef="x:spin" size="75">0.612712 1.611996 1.633200 0.061813 0.056421 0.066778 0.006291 0.072810 0.002932 0.000957 0.002963 0.000832 -0.004025 -0.000274 0.001795 0.000848 0.004032 0.000173 0.001936 0.000732 -0.004149 0.000145 0.010946 0.001588 0.000662 0.003358 0.004831 0.003068 0.001019 -0.002750 -0.000133 0.004667 0.001037 0.006134 0.001472 0.229173 0.012797 0.064396 0.051193 0.010919 0.011562 0.001041 0.002022 0.001085 0.049157 0.055293 0.010928 0.010969 0.000949 0.001198 0.001437 0.048630 0.056381 0.010410 0.011145 0.000985 0.001525 0.001054 0.058400 0.001380 0.006676 0.006061 -0.000094 0.001699 0.000385 0.047776 -0.000212 0.004976 0.004697 0.000009 -0.000133 0.001491 0.048500 0.003762 0.003564</array>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="75">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="75">Cu Ni Ni N N N N N C H C H C H C H C C C H C H C C H C C C H C H C H C H O H O O C C F F F O O C C F F F O O C C F F F O O C C F F F O O C C F F F O H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="75">28.5706 27.1708 27.0736 7.1070 7.1318 7.1215 6.8913 7.0983 5.9728 0.8810 6.0720 0.8786 6.0393 0.8719 6.0956 0.9052 5.8673 5.8060 6.0729 0.8930 5.9885 0.8569 5.8364 6.0781 0.8522 5.7096 5.9090 6.1291 0.8965 6.0337 0.8743 6.0753 0.8784 5.9554 0.8887 8.8177 0.6562 8.4340 8.3935 5.6277 5.5959 9.1525 9.1463 9.1543 8.4420 8.4201 5.6795 5.6042 9.1600 9.1527 9.1539 8.4938 8.4175 5.6638 5.5874 9.1600 9.1511 9.1634 8.4534 8.4660 5.7049 5.5970 9.1610 9.1547 9.1640 8.4845 8.4287 5.7290 5.5375 9.1639 9.1671 9.1534 8.4282 0.7425 0.7540</array>
                     <array dataType="xsd:double" dictRef="o:za" size="75">29.0000 28.0000 28.0000 7.0000 7.0000 7.0000 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 6.0000 1.0000 6.0000 6.0000 1.0000 6.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 8.0000 1.0000 8.0000 8.0000 6.0000 6.0000 9.0000 9.0000 9.0000 8.0000 8.0000 6.0000 6.0000 9.0000 9.0000 9.0000 8.0000 8.0000 6.0000 6.0000 9.0000 9.0000 9.0000 8.0000 8.0000 6.0000 6.0000 9.0000 9.0000 9.0000 8.0000 8.0000 6.0000 6.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="75">0.4294 0.8292 0.9264 -0.1070 -0.1318 -0.1215 0.1087 -0.0983 0.0272 0.1190 -0.0720 0.1214 -0.0393 0.1281 -0.0956 0.0948 0.1327 0.1940 -0.0729 0.1070 0.0115 0.1431 0.1636 -0.0781 0.1478 0.2904 0.0910 -0.1291 0.1035 -0.0337 0.1257 -0.0753 0.1216 0.0446 0.1113 -0.8177 0.3438 -0.4340 -0.3935 0.3723 0.4041 -0.1525 -0.1463 -0.1543 -0.4420 -0.4201 0.3205 0.3958 -0.1600 -0.1527 -0.1539 -0.4938 -0.4175 0.3362 0.4126 -0.1600 -0.1511 -0.1634 -0.4534 -0.4660 0.2951 0.4030 -0.1610 -0.1547 -0.1640 -0.4845 -0.4287 0.2710 0.4625 -0.1639 -0.1671 -0.1534 -0.4282 0.2575 0.2460</array>
                     <array dataType="xsd:double" dictRef="o:va" size="75">2.4569 3.3829 3.2438 3.1101 3.0370 3.2034 3.5393 3.2632 4.0007 1.0240 3.9185 0.9993 3.9106 0.9960 3.9512 1.0167 3.8250 3.9043 3.8698 1.0151 3.9185 0.9999 4.1284 3.9275 1.0023 3.6422 3.8450 3.9639 1.0123 3.9168 0.9975 3.9323 1.0001 3.9922 1.0226 1.6275 0.9506 2.0741 2.0566 4.0848 4.5567 1.1550 1.1719 1.1531 2.0283 2.0209 4.1874 4.5511 1.1406 1.1606 1.1575 1.9525 2.0391 4.1653 4.5139 1.1451 1.1660 1.1431 1.9692 2.0363 4.1959 4.5480 1.1412 1.1589 1.1346 1.8737 2.0933 4.3014 4.4373 1.1421 1.1375 1.1653 2.0666 0.9897 1.0665</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="75">2.0992 2.1027 1.9098 3.1048 3.0328 3.1970 3.5392 3.2553 4.0006 1.0240 3.9184 0.9993 3.9106 0.9960 3.9512 1.0167 3.8250 3.9042 3.8698 1.0151 3.9184 0.9999 4.1283 3.9275 1.0023 3.6422 3.8450 3.9639 1.0123 3.9168 0.9975 3.9323 1.0001 3.9922 1.0226 1.5961 0.9506 2.0690 2.0539 4.0847 4.5564 1.1550 1.1719 1.1531 2.0256 2.0177 4.1872 4.5509 1.1406 1.1606 1.1575 1.9499 2.0356 4.1652 4.5137 1.1451 1.1660 1.1431 1.9656 2.0362 4.1959 4.5479 1.1412 1.1589 1.1346 1.8713 2.0933 4.3014 4.4373 1.1421 1.1375 1.1653 2.0637 0.9897 1.0665</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="75">0.3577 1.2802 1.3340 0.0053 0.0041 0.0064 0.0001 0.0079 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0314 0.0000 0.0051 0.0028 0.0001 0.0002 0.0000 0.0000 0.0000 0.0028 0.0032 0.0001 0.0002 0.0000 0.0000 0.0000 0.0026 0.0035 0.0001 0.0002 0.0000 0.0000 0.0000 0.0037 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0030 0.0000 0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="89">0.5635 0.4743 0.3633 0.4148 0.3820 0.3021 0.1486 0.3146 0.1994 0.3163 0.2487 0.2774 0.2677 0.2866 0.2006 0.2762 1.4258 1.2195 1.3096 1.3398 1.3753 1.1208 1.1762 1.1031 1.1838 1.2439 1.4243 0.9658 1.3849 0.9885 1.3921 0.9764 1.4033 1.0026 1.3678 1.0515 1.2489 0.9971 1.5075 0.9850 0.9948 1.4683 1.0280 1.3884 1.0119 1.4138 0.9765 1.3834 0.9889 1.4001 0.9637 0.8271 0.1350 0.1018 1.4815 1.6118 0.9679 1.1502 1.1697 1.1467 1.5777 1.5697 0.9647 1.1321 1.1595 1.1552 0.1014 1.5376 1.5858 0.9658 1.1267 1.1652 1.1355 0.1000 1.5073 1.6660 0.9654 1.1424 1.1622 1.1341 1.5228 1.7402 0.1667 0.9586 1.1041 1.0903 1.1641 0.9507 0.8581</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="89">0 5 0 7 0 35 0 37 1 3 1 4 1 35 1 45 1 51 1 58 2 35 2 38 2 44 2 52 2 65 2 72 3 8 3 16 4 17 4 22 5 22 5 25 6 20 6 22 6 23 7 26 7 33 8 9 8 10 10 11 10 12 12 13 12 14 14 15 14 16 16 17 17 18 18 19 18 20 20 21 23 24 23 25 25 26 26 27 27 28 27 29 29 30 29 31 31 32 31 33 33 34 35 36 36 59 37 38 37 39 38 39 39 40 40 41 40 42 40 43 44 46 45 46 46 47 47 48 47 49 47 50 51 52 51 53 52 53 53 54 54 55 54 56 54 57 58 59 58 60 59 60 60 61 61 62 61 63 61 64 65 67 66 67 66 74 67 68 68 69 68 70 68 71 72 73 72 74</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.161352467</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-8333.278605818159</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">16.913103995 -10.554507030 6.358596965 13.715350051 -11.010110909 2.705239143 -38.546452740 27.519959433 -11.026493307</array>
                  <scalar dataType="xsd:string" dictRef="o:dipolemethod">SCF</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">13.012825551</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">33.075973961</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">1054.34</scalar>
               </module>
               <module cmlx:templateRef="innerenergy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="contributions">
                     <scalar dataType="xsd:double" dictRef="o:electronic" units="nonsi:hartree">-8333.27860582</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.42074582</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalvibcorrection"
                             units="nonsi:hartree">0.05774544</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">-8332.79728201</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.06057798</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:nonthermalcorr"
                             units="nonsi:hartree">0.42074582</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.48132381</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-8332.79728201</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-8332.79633780</scalar>
               </module>
               <module cmlx:templateRef="entropy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:elect" units="nonsi:hartree">0.00169175</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi:hartree">0.10835318</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01893276</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02220727</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.15118496</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-8332.79633780</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalentropycorr"
                          units="nonsi:hartree">-0.15118496</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsenthalpy"
                          units="nonsi:hartree">-8332.94752276</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsminuselec"
                          units="nonsi:hartree">0.33108306</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
