<?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">5.0.2</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="4">1 2 3 4</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="4">11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="4">5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="82">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="82">O O O O O O O O O N C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="82">1 1 1 1 1 1 1 1 1 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
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                        y3="0.210588"
                        z3="-1.447401"/>
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                        x3="4.888449"
                        y3="0.782682"
                        z3="0.823666"/>
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                        id="a3"
                        x3="-0.821189"
                        y3="0.463116"
                        z3="-3.753709"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.818824"
                        y3="2.763167"
                        z3="1.279071"/>
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                        id="a5"
                        x3="3.440443"
                        y3="-1.504664"
                        z3="-1.381152"/>
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                        id="a6"
                        x3="-5.203196"
                        y3="0.081159"
                        z3="1.568655"/>
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                        id="a7"
                        x3="5.067266"
                        y3="-0.809441"
                        z3="2.388562"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-3.889278"
                        y3="1.142154"
                        z3="2.969587"/>
                  <atom elementType="O"
                        id="a9"
                        x3="5.487135"
                        y3="-2.093315"
                        z3="-0.663296"/>
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                        id="a10"
                        x3="-8.391183"
                        y3="-2.510996"
                        z3="-0.751528"/>
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                        x3="0.722889"
                        y3="1.566436"
                        z3="0.087839"/>
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                        id="a12"
                        x3="1.571125"
                        y3="0.718433"
                        z3="-0.906199"/>
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                        id="a13"
                        x3="-0.719286"
                        y3="0.980137"
                        z3="-0.016405"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.115483"
                        y3="0.873447"
                        z3="-0.796885"/>
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                        id="a15"
                        x3="-1.338327"
                        y3="1.050615"
                        z3="-1.422574"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.024536"
                        y3="0.870396"
                        z3="-2.325314"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.2305"
                        y3="1.295591"
                        z3="1.513192"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.396709"
                        y3="0.344071"
                        z3="-2.413158"/>
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                        id="a19"
                        x3="3.472248"
                        y3="0.602235"
                        z3="0.674318"/>
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                        id="a20"
                        x3="2.732695"
                        y3="1.487558"
                        z3="1.657179"/>
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                        x3="-1.70454"
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                        z3="1.094991"/>
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                        y3="3.078275"
                        z3="-0.190095"/>
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                        id="a23"
                        x3="3.82728"
                        y3="-0.16081"
                        z3="-1.688434"/>
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                        z3="-1.290062"/>
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                        z3="-1.903978"/>
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                        z3="-0.414198"/>
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                        x3="-4.008099"
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                        z3="1.845523"/>
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                        z3="-0.838046"/>
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                        y3="-0.452287"
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                        y3="-4.856719"
                        z3="-0.400091"/>
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                        z3="0.860433"/>
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                        x3="-6.851614"
                        y3="-1.016518"
                        z3="0.319434"/>
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                        z3="-0.634393"/>
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               <bondArray>
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                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a66" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
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                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a44" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a45" order="S"/>
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                  <bond atomRefs2="a14 a23" order="S"/>
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                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a46" order="S"/>
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                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a51" order="S"/>
                  <bond atomRefs2="a20 a52" order="S"/>
                  <bond atomRefs2="a20 a53" order="S"/>
                  <bond atomRefs2="a21 a54" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a22 a55" order="S"/>
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                  <bond atomRefs2="a24 a61" order="S"/>
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                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a68" order="S"/>
                  <bond atomRefs2="a31 a69" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a32 a70" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a71" order="S"/>
                  <bond atomRefs2="a33 a72" order="S"/>
                  <bond atomRefs2="a33 a73" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a38" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a35 a74" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
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                  <bond atomRefs2="a38 a77" order="S"/>
                  <bond atomRefs2="a38 a78" order="S"/>
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                  <bond atomRefs2="a39 a41" order="S"/>
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                  <bond atomRefs2="a40 a42" order="S"/>
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                  <bond atomRefs2="a42 a81" order="S"/>
                  <bond atomRefs2="a43 a82" order="S"/>
               </bondArray>
               <formula concise="C33H39NO9">
                  <atomArray count="33 39 1 9" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">554.3543999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C33H39NO9/c1-31-11-10-24(42-29(38)18-8-9-18)32(2,16-40-28(37)17-6-7-17)22(31)14-23(35)33(3)27(31)26(36)25-21(43-33)13-20(41-30(25)39)19-5-4-12-34-15-19/h4-5,12-13,15,17-18,22-24,26-27,35-36H,6-11,14,16H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,24,25,42,40,37,38,32,33,20,17,43,31,16,41,23,35,30,39,36,27,12,18,19,26,21,13,34,28,29,11,14,15,10,3,4,9,7,8,5,6,2,1/E:(6,7)(8,9)/CRV:4.3,5.3,12.3,13.3,15.3,19.3,20.3,21.3,25.3,28.3,29.3,30.3,34.2,37.1,38.1,39.1/rA:82nOOOOOOO1O1O1N2CCCCCCCCCCCCCCCC3C3C3C3CC3CCC3CC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s11;s12;s1s13;s12;s11;s3s15s16;s2s14;s17s19;s4s13;s11;s5s14;s14;s15;s21;s1s26;s2s7;s6s8s26;s28;s27;s30;s30s32;s5s9;s34;s6s31;s35;s35s37;s36;s39;s10s39;s40;s10s42;s12;s13;s16;s16;s17;s17;s18;s19;s20;s20;s21;s22;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s3;s4;s30;s31;s32;s32;s33;s33;s35;s37;s37;s38;s38;s40;s41;s42;s43;/rC:-2.5326,.2106,-1.4474;4.8884,.7827,.8237;-.8212,.4631,-3.7537;-1.8188,2.7632,1.2791;3.4404,-1.5047,-1.3812;-5.2032,.0812,1.5687;5.0673,-.8094,2.3886;-3.8893,1.1422,2.9696;5.4871,-2.0933,-.6633;-8.3912,-2.511,-.7515;.7229,1.5664,.0878;1.5711,.7184,-.9062;-.7193,.9801,-.0164;3.1155,.8734,-.7969;-1.3383,1.0506,-1.4226;1.0245,.8704,-2.3253;1.2305,1.2956,1.5132;-.3967,.3441,-2.4132;3.4722,.6022,.6743;2.7327,1.4876,1.6572;-1.7045,1.3649,1.095;.816,3.0783,-.1901;3.8273,-.1608,-1.6884;3.6492,2.2237,-1.2901;-1.7831,2.423,-1.904;-3.0395,.738,.8039;-3.3519,.2029,-.4142;5.5742,.016,1.6584;-4.0081,.6932,1.8455;7.0267,.2665,1.61;-4.6182,-.4137,-.6414;7.7042,.5521,.2904;7.5721,1.6366,1.2904;4.3156,-2.3476,-.838;3.6772,-3.6229,-.4648;-5.5031,-.4523,.3726;4.5387,-4.8567,-.4001;4.0903,-4.2245,.8604;-6.8516,-1.0165,.3194;-7.8459,-.6177,1.2111;-7.1855,-1.978,-.6344;-9.1067,-1.1737,1.0935;-9.3323,-2.1085,.0972;1.378,-.3221,-.6127;-.5777,-.095,.1639;1.0655,1.9088,-2.6625;1.6183,.2954,-3.0374;.9827,.2667,1.7978;.7212,1.9473,2.2265;-.3715,-.7148,-2.1165;3.2137,-.4353,.9081;3.0168,2.5335,1.5219;3.0276,1.2182,2.6738;-1.3241,.912,2.0179;.9515,3.3204,-1.242;1.6593,3.522,.3363;-.0675,3.6063,.1507;4.9072,-.0447,-1.6058;3.5748,.0014,-2.7359;3.4314,3.0449,-.613;4.7324,2.1945,-1.4192;3.2235,2.4774,-2.2609;-2.3451,2.336,-2.8329;-.9364,3.0765,-2.0961;-2.4238,2.9194,-1.1777;-1.6518,-.0127,-3.8608;-2.312,2.9112,2.0937;7.5836,-.3267,2.3232;-4.8632,-.8076,-1.6169;7.0892,.5911,-.5988;8.6733,.0939,.1469;8.4502,1.9363,1.8462;6.8673,2.4345,1.0996;2.6438,-3.7455,-.7605;4.0703,-5.7816,-.7081;5.5774,-4.7573,-.6865;4.8124,-3.6767,1.4517;3.3061,-4.7019,1.4319;-7.6529,.1222,1.9757;-6.4362,-2.3459,-1.3254;-9.9055,-.8845,1.7616;-10.312,-2.5554,-.0196;</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">WB97X-D3</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-D3</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalHFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.195728</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Density functional embedding theory</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">OFF</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Amount of maximum screened exact exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.804272</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Range separation parameter mu (erf(mu*r12)/r12)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.250000</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">2536</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">RIJ-COSX (HFX calculated with COS-X))</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</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">inp</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">RHF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">316</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1879</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5436.4073424464 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">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">20</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">16</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 I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</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">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</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">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</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">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</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>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</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">3.000e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-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-07 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-04 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6.211e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.609 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for overlap eigenvalues</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of eigenvalues below threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for construction of square roots</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.195 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.819 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.5326142"
                                 y3="0.21058752"
                                 z3="-1.44740091">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.88844859"
                                 y3="0.78268234"
                                 z3="0.82366577">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.82118917"
                                 y3="0.46311644"
                                 z3="-3.75370904">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.81882413"
                                 y3="2.76316688"
                                 z3="1.27907111">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.440443"
                                 y3="-1.50466424"
                                 z3="-1.38115203">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-5.20319631"
                                 y3="0.08115933"
                                 z3="1.56865539">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="5.06726571"
                                 y3="-0.80944124"
                                 z3="2.38856163">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.88927836"
                                 y3="1.14215369"
                                 z3="2.9695868">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="5.4871348"
                                 y3="-2.09331463"
                                 z3="-0.66329575">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-8.39118284"
                                 y3="-2.51099566"
                                 z3="-0.75152782">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.72288923"
                                 y3="1.56643629"
                                 z3="0.08783928">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.57112538"
                                 y3="0.71843287"
                                 z3="-0.90619907">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
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                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a46" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a47" order="S"/>
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                           <bond atomRefs2="a17 a49" order="S"/>
                           <bond atomRefs2="a17 a48" order="S"/>
                           <bond atomRefs2="a18 a50" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a51" order="S"/>
                           <bond atomRefs2="a20 a52" order="S"/>
                           <bond atomRefs2="a20 a53" order="S"/>
                           <bond atomRefs2="a21 a54" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a22 a55" order="S"/>
                           <bond atomRefs2="a22 a57" order="S"/>
                           <bond atomRefs2="a22 a56" order="S"/>
                           <bond atomRefs2="a23 a59" order="S"/>
                           <bond atomRefs2="a23 a58" order="S"/>
                           <bond atomRefs2="a24 a60" order="S"/>
                           <bond atomRefs2="a24 a61" order="S"/>
                           <bond atomRefs2="a24 a62" order="S"/>
                           <bond atomRefs2="a25 a65" order="S"/>
                           <bond atomRefs2="a25 a64" order="S"/>
                           <bond atomRefs2="a25 a63" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a68" order="S"/>
                           <bond atomRefs2="a31 a69" order="S"/>
                           <bond atomRefs2="a31 a36" order="S"/>
                           <bond atomRefs2="a32 a70" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a32 a71" order="S"/>
                           <bond atomRefs2="a33 a72" order="S"/>
                           <bond atomRefs2="a33 a73" order="S"/>
                           <bond atomRefs2="a34 a35" order="S"/>
                           <bond atomRefs2="a35 a38" order="S"/>
                           <bond atomRefs2="a35 a37" order="S"/>
                           <bond atomRefs2="a35 a74" order="S"/>
                           <bond atomRefs2="a36 a39" order="S"/>
                           <bond atomRefs2="a37 a38" order="S"/>
                           <bond atomRefs2="a37 a75" order="S"/>
                           <bond atomRefs2="a37 a76" order="S"/>
                           <bond atomRefs2="a38 a77" order="S"/>
                           <bond atomRefs2="a38 a78" order="S"/>
                           <bond atomRefs2="a39 a40" order="S"/>
                           <bond atomRefs2="a39 a41" order="S"/>
                           <bond atomRefs2="a40 a79" order="S"/>
                           <bond atomRefs2="a40 a42" order="S"/>
                           <bond atomRefs2="a41 a80" order="S"/>
                           <bond atomRefs2="a42 a43" order="S"/>
                           <bond atomRefs2="a42 a81" order="S"/>
                           <bond atomRefs2="a43 a82" order="S"/>
                        </bondArray>
                        <formula concise="C33H39NO9">
                           <atomArray count="33 39 1 9" elementType="C H N O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">554.3543999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C33H39NO9/c1-31-11-10-24(42-29(38)18-8-9-18)32(2,16-40-28(37)17-6-7-17)22(31)14-23(35)33(3)27(31)26(36)25-21(43-33)13-20(41-30(25)39)19-5-4-12-34-15-19/h4-5,12-13,15,17-18,22-24,26-27,35-36H,6-11,14,16H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,24,25,42,40,37,38,32,33,20,17,43,31,16,41,23,35,30,39,36,27,12,18,19,26,21,13,34,28,29,11,14,15,10,3,4,9,7,8,5,6,2,1/E:(6,7)(8,9)/CRV:4.3,5.3,12.3,13.3,15.3,19.3,20.3,21.3,25.3,28.3,29.3,30.3,34.2,37.1,38.1,39.1/rA:82nOOOOOOO1O1O1N2CCCCCCCCCCCCCCCC3C3C3C3CC3CCC3CC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s11;s12;s1s13;s12;s11;s3s15s16;s2s14;s17s19;s4s13;s11;s5s14;s14;s15;s21;s1s26;s2s7;s6s8s26;s28;s27;s30;s30s32;s5s9;s34;s6s31;s35;s35s37;s36;s39;s10s39;s40;s10s42;s12;s13;s16;s16;s17;s17;s18;s19;s20;s20;s21;s22;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s3;s4;s30;s31;s32;s32;s33;s33;s35;s37;s37;s38;s38;s40;s41;s42;s43;/rC:-2.5326,.2106,-1.4474;4.8884,.7827,.8237;-.8212,.4631,-3.7537;-1.8188,2.7632,1.2791;3.4404,-1.5047,-1.3812;-5.2032,.0812,1.5687;5.0673,-.8094,2.3886;-3.8893,1.1422,2.9696;5.4871,-2.0933,-.6633;-8.3912,-2.511,-.7515;.7229,1.5664,.0878;1.5711,.7184,-.9062;-.7193,.9801,-.0164;3.1155,.8734,-.7969;-1.3383,1.0506,-1.4226;1.0245,.8704,-2.3253;1.2305,1.2956,1.5132;-.3967,.3441,-2.4132;3.4722,.6022,.6743;2.7327,1.4876,1.6572;-1.7045,1.3649,1.095;.816,3.0783,-.1901;3.8273,-.1608,-1.6884;3.6492,2.2237,-1.2901;-1.7831,2.423,-1.904;-3.0395,.738,.8039;-3.3519,.2029,-.4142;5.5742,.016,1.6584;-4.0081,.6932,1.8455;7.0267,.2665,1.61;-4.6182,-.4137,-.6414;7.7041,.5521,.2904;7.5721,1.6366,1.2904;4.3156,-2.3476,-.838;3.6772,-3.6229,-.4648;-5.5031,-.4523,.3726;4.5387,-4.8567,-.4001;4.0903,-4.2245,.8604;-6.8516,-1.0165,.3194;-7.8459,-.6177,1.2111;-7.1855,-1.978,-.6344;-9.1067,-1.1737,1.0935;-9.3323,-2.1085,.0972;1.378,-.3221,-.6127;-.5777,-.095,.1639;1.0655,1.9088,-2.6625;1.6183,.2954,-3.0374;.9827,.2667,1.7978;.7212,1.9473,2.2265;-.3715,-.7148,-2.1165;3.2137,-.4353,.9081;3.0168,2.5335,1.5219;3.0276,1.2182,2.6738;-1.3241,.912,2.0179;.9515,3.3204,-1.242;1.6593,3.522,.3363;-.0675,3.6063,.1507;4.9072,-.0447,-1.6058;3.5748,.0014,-2.7359;3.4314,3.0449,-.613;4.7324,2.1945,-1.4192;3.2235,2.4774,-2.2609;-2.3451,2.336,-2.8329;-.9364,3.0765,-2.0961;-2.4238,2.9194,-1.1777;-1.6518,-.0127,-3.8608;-2.312,2.9112,2.0937;7.5836,-.3267,2.3232;-4.8632,-.8076,-1.6169;7.0892,.5911,-.5988;8.6733,.0939,.1469;8.4502,1.9363,1.8462;6.8673,2.4345,1.0996;2.6438,-3.7455,-.7605;4.0703,-5.7816,-.7081;5.5774,-4.7573,-.6865;4.8124,-3.6767,1.4517;3.3061,-4.7019,1.4319;-7.6529,.1222,1.9757;-6.4362,-2.3459,-1.3254;-9.9055,-.8845,1.7616;-10.312,-2.5554,-.0196;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">wb97x-d3</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">def2-TZVPP</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="2">def2/J RIJCOSX</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">DEFGRID2</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">scfconv7</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="3">smallprint printgap noloewdin</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">NOSOSCF</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">MaxCore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">8000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%output</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_BondOrder_M] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_Mayer] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_basis] 2</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">nprocs 4</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">cpcm</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smd    true</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smdsolvent "WATER"</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
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               <bondArray>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a66" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a67" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a34" order="S"/>
                  <bond atomRefs2="a6 a36" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a10 a43" order="S"/>
                  <bond atomRefs2="a10 a41" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a44" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a45" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a46" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a47" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a49" order="S"/>
                  <bond atomRefs2="a17 a48" order="S"/>
                  <bond atomRefs2="a18 a50" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a51" order="S"/>
                  <bond atomRefs2="a20 a52" order="S"/>
                  <bond atomRefs2="a20 a53" order="S"/>
                  <bond atomRefs2="a21 a54" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a22 a55" order="S"/>
                  <bond atomRefs2="a22 a57" order="S"/>
                  <bond atomRefs2="a22 a56" order="S"/>
                  <bond atomRefs2="a23 a59" order="S"/>
                  <bond atomRefs2="a23 a58" order="S"/>
                  <bond atomRefs2="a24 a60" order="S"/>
                  <bond atomRefs2="a24 a61" order="S"/>
                  <bond atomRefs2="a24 a62" order="S"/>
                  <bond atomRefs2="a25 a65" order="S"/>
                  <bond atomRefs2="a25 a64" order="S"/>
                  <bond atomRefs2="a25 a63" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a68" order="S"/>
                  <bond atomRefs2="a31 a69" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a32 a70" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a71" order="S"/>
                  <bond atomRefs2="a33 a72" order="S"/>
                  <bond atomRefs2="a33 a73" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a38" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a35 a74" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a75" order="S"/>
                  <bond atomRefs2="a37 a76" order="S"/>
                  <bond atomRefs2="a38 a77" order="S"/>
                  <bond atomRefs2="a38 a78" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a40 a79" order="S"/>
                  <bond atomRefs2="a40 a42" order="S"/>
                  <bond atomRefs2="a41 a80" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a42 a81" order="S"/>
                  <bond atomRefs2="a43 a82" order="S"/>
               </bondArray>
               <formula concise="C33H39NO9">
                  <atomArray count="33 39 1 9" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">554.3543999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C33H39NO9/c1-31-11-10-24(42-29(38)18-8-9-18)32(2,16-40-28(37)17-6-7-17)22(31)14-23(35)33(3)27(31)26(36)25-21(43-33)13-20(41-30(25)39)19-5-4-12-34-15-19/h4-5,12-13,15,17-18,22-24,26-27,35-36H,6-11,14,16H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,24,25,42,40,37,38,32,33,20,17,43,31,16,41,23,35,30,39,36,27,12,18,19,26,21,13,34,28,29,11,14,15,10,3,4,9,7,8,5,6,2,1/E:(6,7)(8,9)/CRV:4.3,5.3,12.3,13.3,15.3,19.3,20.3,21.3,25.3,28.3,29.3,30.3,34.2,37.1,38.1,39.1/rA:82nOOOOOOO1O1O1N2CCCCCCCCCCCCCCCC3C3C3C3CC3CCC3CC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s11;s12;s1s13;s12;s11;s3s15s16;s2s14;s17s19;s4s13;s11;s5s14;s14;s15;s21;s1s26;s2s7;s6s8s26;s28;s27;s30;s30s32;s5s9;s34;s6s31;s35;s35s37;s36;s39;s10s39;s40;s10s42;s12;s13;s16;s16;s17;s17;s18;s19;s20;s20;s21;s22;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s3;s4;s30;s31;s32;s32;s33;s33;s35;s37;s37;s38;s38;s40;s41;s42;s43;/rC:-2.5326,.2106,-1.4474;4.8884,.7827,.8237;-.8212,.4631,-3.7537;-1.8188,2.7632,1.2791;3.4404,-1.5047,-1.3812;-5.2032,.0812,1.5687;5.0673,-.8094,2.3886;-3.8893,1.1422,2.9696;5.4871,-2.0933,-.6633;-8.3912,-2.511,-.7515;.7229,1.5664,.0878;1.5711,.7184,-.9062;-.7193,.9801,-.0164;3.1155,.8734,-.7969;-1.3383,1.0506,-1.4226;1.0245,.8704,-2.3253;1.2305,1.2956,1.5132;-.3967,.3441,-2.4132;3.4722,.6022,.6743;2.7327,1.4876,1.6572;-1.7045,1.3649,1.095;.816,3.0783,-.1901;3.8273,-.1608,-1.6884;3.6492,2.2237,-1.2901;-1.7831,2.423,-1.904;-3.0395,.738,.8039;-3.3519,.2029,-.4142;5.5742,.016,1.6584;-4.0081,.6932,1.8455;7.0267,.2665,1.61;-4.6182,-.4137,-.6414;7.7042,.5521,.2904;7.5721,1.6366,1.2904;4.3156,-2.3476,-.838;3.6772,-3.6229,-.4648;-5.5031,-.4523,.3726;4.5387,-4.8567,-.4001;4.0903,-4.2245,.8604;-6.8516,-1.0165,.3194;-7.8459,-.6177,1.2111;-7.1855,-1.978,-.6344;-9.1067,-1.1737,1.0935;-9.3323,-2.1085,.0972;1.378,-.3221,-.6127;-.5777,-.095,.1639;1.0655,1.9088,-2.6625;1.6183,.2954,-3.0374;.9827,.2667,1.7978;.7212,1.9473,2.2265;-.3715,-.7148,-2.1165;3.2137,-.4353,.9081;3.0168,2.5335,1.5219;3.0276,1.2182,2.6738;-1.3241,.912,2.0179;.9515,3.3204,-1.242;1.6593,3.522,.3363;-.0675,3.6063,.1507;4.9072,-.0447,-1.6058;3.5748,.0014,-2.7359;3.4314,3.0449,-.613;4.7324,2.1945,-1.4192;3.2235,2.4774,-2.2609;-2.3451,2.336,-2.8329;-.9364,3.0765,-2.0961;-2.4238,2.9194,-1.1777;-1.6518,-.0127,-3.8608;-2.312,2.9112,2.0937;7.5836,-.3267,2.3232;-4.8632,-.8076,-1.6169;7.0892,.5911,-.5988;8.6733,.0939,.1469;8.4502,1.9363,1.8462;6.8673,2.4345,1.0996;2.6438,-3.7455,-.7605;4.0703,-5.7816,-.7081;5.5774,-4.7573,-.6865;4.8124,-3.6767,1.4517;3.3061,-4.7019,1.4319;-7.6529,.1222,1.9757;-6.4362,-2.3459,-1.3254;-9.9055,-.8845,1.7616;-10.312,-2.5554,-.0196;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="cpcm" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="technical">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">78.3550</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3328</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="4">O N C H</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="4"
                            units="nonsi:angstrom">1.5200 1.8900 1.8500 1.2000</array>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WATER</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3328</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln25</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3323</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Sola</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solb</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solg</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</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">GEPOL surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">4622</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3789.1733</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2066.6214</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.1s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  1.6s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.8s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-2013.00430328</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">5436.40734245</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-7449.41164572</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-13565.65968100</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">6116.24803527</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.07674182</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-4017.19683418</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">2004.19253090</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00439667</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">158.000088944384</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">158.000088944384</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">316.000177888768</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-192.187217044516</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1879">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 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122.7093 122.8597 122.9471 123.0883 123.1682 123.3748 123.4154 123.5779 123.6595 123.7713 123.8512 124.0870 124.0918 124.2756 124.2889 124.3961 124.5428 124.5795 124.6890 124.8278 124.8662 124.9559 125.0227 125.1886 125.4142 125.4320 125.5352 125.7522 125.9965 126.1741 126.3063 126.5134 126.6037 126.8313 126.8685 126.9925 127.1972 127.3196 127.5879 127.7677 128.0160 128.0907 128.3258 128.3989 128.4553 128.5250 128.6339 128.9176 128.9953 129.0409 129.1996 129.3648 129.5442 129.6389 129.8325 129.8849 129.9814 130.0552 130.1260 130.2607 130.2756 130.4607 130.4817 130.9235 131.0452 131.1033 131.2281 131.4319 131.5027 131.6531 131.7611 131.8593 132.0353 132.1188 132.2317 132.3182 132.5028 132.6288 132.8629 132.9832 133.0492 133.0653 133.4844 133.5571 133.7102 133.7693 133.8999 134.0097 134.0716 134.1309 134.3027 134.3439 134.3908 134.5622 134.6556 134.6904 134.8171 134.9366 135.0555 135.1596 135.3094 135.4880 135.5430 135.6937 135.8076 135.9872 136.0920 136.3990 136.4941 136.5893 136.7933 136.8133 136.9811 137.2464 137.2718 137.3927 137.5847 137.6141 137.6830 137.8661 137.9918 138.1898 138.2907 138.3593 138.5316 138.6380 138.8712 139.0226 139.2040 139.2514 139.4157 139.6556 139.7200 139.7908 139.9821 139.9910 140.0303 140.2070 140.2746 140.4919 140.5835 140.6946 140.9150 141.0492 141.1708 141.2724 141.3933 141.5578 141.6617 141.8974 141.9953 142.2189 142.4779 142.5665 142.7975 142.8262 142.8829 142.9863 143.1871 143.2256 143.2900 143.5351 143.7507 143.7591 143.8395 143.9022 144.0892 144.1578 144.2883 144.3924 144.5160 144.6180 144.7960 144.9000 145.0021 145.2033 145.2795 145.3145 145.6329 145.8368 145.9719 146.0228 146.1234 146.1899 146.2910 146.4794 146.6655 146.7917 146.8432 146.9206 146.9587 147.0181 147.1789 147.4253 147.5977 147.6517 147.7881 147.8431 147.9593 148.1059 148.2584 148.3252 148.4624 148.5621 148.7006 148.9414 149.1566 149.3785 149.5325 149.6510 149.7491 149.7734 149.9855 150.3837 150.4251 150.5770 150.7917 150.9918 151.0679 151.0921 151.3917 151.5525 151.5755 151.6295 151.8288 151.9945 152.0747 152.2478 152.3065 152.5260 152.5807 152.6546 152.8291 152.9002 152.9248 153.0675 153.4813 153.5169 153.5532 153.7295 153.8591 154.0675 154.1738 154.3723 154.4194 154.7060 154.8050 154.8861 155.0108 155.0590 155.2730 155.2839 155.5584 155.7465 155.9831 156.1229 156.2768 156.3384 156.4759 156.6275 156.8016 157.1949 157.2501 157.3513 157.3730 157.4677 157.4938 157.6697 157.8730 158.2709 158.7134 158.9448 159.0536 159.4889 159.5707 159.8792 160.0351 160.2692 160.3415 160.6574 160.8819 161.0672 161.3358 161.4077 161.6859 161.8193 162.1028 162.2803 162.5593 162.9795 163.0806 163.1500 163.2898 163.4094 163.6750 163.7242 164.2053 164.3830 165.0542 165.4080 165.7740 165.9825 166.0677 166.5064 166.7573 166.8311 167.3193 168.0475 168.1231 168.9904 169.0459 169.9109 169.9640 170.1180 170.2268 171.6842 172.5027 172.5212 172.6852 172.7975 173.4924 173.6167 175.0374 175.9188 176.3223 176.5145 177.0467 177.9647 178.4958 179.1851 180.4152 180.7043 181.0761 181.4416 181.6320 181.7578 182.6755 182.7362 183.6041 185.2268 185.3215 185.6133 186.2603 186.3914 186.5442 186.7798 186.9126 187.2770 187.4688 187.6596 188.3021 188.7506 188.9051 189.7966 190.1366 190.2853 190.6186 191.1432 192.3801 192.6221 193.4220 194.3119 194.5601 195.5102 195.5861 195.8007 195.8855 196.0323 196.3448 196.9399 197.2202 198.5976 199.7191 200.3954 204.0774 204.6547 205.0683 205.2258 205.5156 206.2081 207.0392 208.0292 208.7609 208.9881 210.1223 210.2887 623.3847 627.9221 628.5474 630.2132 630.5461 630.5796 631.8730 632.9883 633.7710 635.2605 636.2092 636.6397 637.2069 637.3554 638.9228 640.1248 640.5116 640.6791 641.2350 641.5457 642.0413 642.4284 643.0095 644.3547 645.4898 646.0134 646.9910 647.8922 648.2482 651.1635 651.5064 652.2918 655.8764 888.3013 1199.6451 1200.2604 1201.2739 1208.5069 1212.1775 1213.3192 1213.8001 1216.8238 1219.1979</array>
                  </list>
               </module>
               <module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="82">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="82">O O O O O O O O O N C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="82">-0.334313 -0.295402 -0.434487 -0.424143 -0.308084 -0.234375 -0.512491 -0.519614 -0.503520 -0.373372 0.611134 -0.294865 -0.207463 0.409798 0.470333 -0.282959 -0.355467 0.059554 0.097926 -0.255143 0.122961 -0.465200 -0.104083 -0.405357 -0.378188 -0.289418 0.305519 0.413659 0.387150 -0.096664 -0.269328 -0.171991 -0.150500 0.425025 -0.085662 0.387334 -0.145791 -0.159908 -0.047550 -0.125619 0.009962 -0.157829 0.042733 0.119621 0.123963 0.098999 0.094421 0.109247 0.090757 0.113008 0.098997 0.095240 0.091023 0.118644 0.110489 0.112771 0.121374 0.121245 0.142618 0.116363 0.107095 0.123374 0.103056 0.122505 0.113651 0.233051 0.222209 0.101990 0.141030 0.100884 0.104835 0.103649 0.097217 0.105591 0.105786 0.091559 0.091563 0.104067 0.155158 0.129324 0.158866 0.150457</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="82">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="82">O O O O O O O O O N C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="82">8.3343 8.2954 8.4345 8.4241 8.3081 8.2344 8.5125 8.5196 8.5035 7.3734 5.3889 6.2949 6.2075 5.5902 5.5297 6.2830 6.3555 5.9404 5.9021 6.2551 5.8770 6.4652 6.1041 6.4054 6.3782 6.2894 5.6945 5.5863 5.6128 6.0967 6.2693 6.1720 6.1505 5.5750 6.0857 5.6127 6.1458 6.1599 6.0476 6.1256 5.9900 6.1578 5.9573 0.8804 0.8760 0.9010 0.9056 0.8908 0.9092 0.8870 0.9010 0.9048 0.9090 0.8814 0.8895 0.8872 0.8786 0.8788 0.8574 0.8836 0.8929 0.8766 0.8969 0.8775 0.8863 0.7669 0.7778 0.8980 0.8590 0.8991 0.8952 0.8964 0.9028 0.8944 0.8942 0.9084 0.9084 0.8959 0.8448 0.8707 0.8411 0.8495</array>
                     <array dataType="xsd:double" dictRef="o:za" size="82">8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="82">-0.3343 -0.2954 -0.4345 -0.4241 -0.3081 -0.2344 -0.5125 -0.5196 -0.5035 -0.3734 0.6111 -0.2949 -0.2075 0.4098 0.4703 -0.2830 -0.3555 0.0596 0.0979 -0.2551 0.1230 -0.4652 -0.1041 -0.4054 -0.3782 -0.2894 0.3055 0.4137 0.3872 -0.0967 -0.2693 -0.1720 -0.1505 0.4250 -0.0857 0.3873 -0.1458 -0.1599 -0.0476 -0.1256 0.0100 -0.1578 0.0427 0.1196 0.1240 0.0990 0.0944 0.1092 0.0908 0.1130 0.0990 0.0952 0.0910 0.1186 0.1105 0.1128 0.1214 0.1212 0.1426 0.1164 0.1071 0.1234 0.1031 0.1225 0.1137 0.2331 0.2222 0.1020 0.1410 0.1009 0.1048 0.1036 0.0972 0.1056 0.1058 0.0916 0.0916 0.1041 0.1552 0.1293 0.1589 0.1505</array>
                     <array dataType="xsd:double" dictRef="o:va" size="82">2.1730 2.1030 2.0130 1.9629 2.1134 2.2089 1.9707 1.9959 1.9930 3.0641 3.3351 4.0167 3.8546 3.6544 3.5936 3.8881 3.9689 4.0331 3.7009 4.0300 3.9795 3.9442 3.8173 3.9561 3.9462 3.6089 4.0749 4.1108 4.3139 3.8032 4.0179 3.9152 3.9039 4.0946 3.7896 3.7763 3.9182 3.9039 3.6922 3.9508 4.0649 3.9281 3.9764 1.0088 1.0156 1.0141 1.0383 0.9946 1.0254 1.0135 1.0347 1.0108 1.0300 1.0043 0.9895 1.0013 1.0327 1.0294 1.0007 0.9955 1.0058 0.9975 1.0294 0.9914 1.0289 1.0047 1.0196 1.0186 1.0172 1.0141 1.0157 1.0166 1.0205 1.0201 1.0162 1.0264 1.0327 1.0158 1.0131 1.0117 0.9935 0.9975</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="82">2.1730 2.1030 2.0130 1.9629 2.1134 2.2089 1.9707 1.9959 1.9930 3.0641 3.3351 4.0167 3.8546 3.6544 3.5936 3.8881 3.9689 4.0331 3.7009 4.0300 3.9795 3.9442 3.8173 3.9561 3.9462 3.6089 4.0749 4.1108 4.3139 3.8032 4.0179 3.9152 3.9039 4.0946 3.7896 3.7763 3.9182 3.9039 3.6922 3.9508 4.0649 3.9281 3.9764 1.0088 1.0156 1.0141 1.0383 0.9946 1.0254 1.0135 1.0347 1.0108 1.0300 1.0043 0.9895 1.0013 1.0327 1.0294 1.0007 0.9955 1.0058 0.9975 1.0294 0.9914 1.0289 1.0047 1.0196 1.0186 1.0172 1.0141 1.0157 1.0166 1.0205 1.0201 1.0162 1.0264 1.0327 1.0158 1.0131 1.0117 0.9935 0.9975</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="82">-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 -0.0000 -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 0.0000 -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 0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="89">0.7583 1.2250 0.8135 1.2009 1.0896 0.9723 0.9097 0.9708 0.8204 1.1767 1.1276 1.0558 1.8084 1.9128 1.8354 1.5267 1.4431 0.8819 0.8380 0.7527 0.8234 0.9148 0.8733 0.1279 1.0351 0.9399 0.9152 1.0279 0.8829 0.8441 0.9053 0.8899 0.9056 0.9324 1.0118 1.0054 0.9399 1.0193 1.0045 1.0724 0.9110 1.0259 1.0468 1.0078 0.9967 1.0283 1.0089 1.0045 0.9962 1.0221 0.9885 0.9856 0.9917 1.0014 0.9913 0.9782 0.9805 1.4400 1.1553 1.1954 1.0228 0.8945 0.9180 1.0012 1.7101 0.9412 0.9461 1.0096 1.0020 1.0037 1.0020 0.9974 0.9247 0.8812 1.0109 0.9604 0.9517 1.0061 1.0019 1.0093 1.0022 1.3598 1.3600 1.4605 0.9687 0.9928 1.4178 0.9780 0.9728</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="89">0 14 0 26 1 18 1 27 2 17 2 65 3 20 3 66 4 22 4 33 5 28 5 35 6 27 7 28 8 33 9 40 9 42 10 11 10 12 10 16 10 21 11 13 11 15 11 16 11 43 12 14 12 20 12 44 13 18 13 22 13 23 14 17 14 24 15 17 15 45 15 46 16 19 16 47 16 48 17 49 18 19 18 50 19 51 19 52 20 25 20 53 21 54 21 55 21 56 22 57 22 58 23 59 23 60 23 61 24 62 24 63 24 64 25 26 25 28 26 30 27 29 29 31 29 32 29 67 30 35 30 68 31 32 31 69 31 70 32 71 32 72 33 34 34 36 34 37 34 73 35 38 36 37 36 74 36 75 37 76 37 77 38 39 38 40 39 41 39 78 40 79 41 42 41 80 42 81</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.055243685</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2013.059546962606</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">42.57476 -43.55287 -0.97811 12.05864 -11.83179 0.22685 -8.25293 6.52477 -1.72815</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.99867</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">5.08021</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
