<?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:compchem="http://www.xml-cml.org/dictionary/compchem/" xmlns:convention="http://www.xml-cml.org/convention/" xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/" xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/" xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/" 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="gaussian.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">Gaussian 16</scalar>
</parameter>
<parameter dictRef="cc:hostname">
<scalar dataType="xsd:string">GINC-EXP-9-24</scalar>
</parameter>
<parameter dictRef="cc:jobname">
<scalar dataType="xsd:string">MORROWE</scalar>
</parameter>
<parameter dictRef="cc:title">
<scalar dataType="xsd:string">NMR incorrect structure lowlevel theory</scalar>
</parameter>
<parameter dictRef="cc:version">
<scalar dataType="xsd:string">ES64L-G16RevC.01</scalar>
</parameter>
<parameter dictRef="cc:run.date">
<scalar dataType="xsd:string">11-Nov-2024</scalar>
</parameter>
<parameter dictRef="cc:program">
<scalar dataType="xsd:string">Gaussian 16</scalar>
</parameter>
<parameter dictRef="cc:program.date">
<scalar dataType="xsd:string">3-Jul-2019</scalar>
</parameter>
<parameter dictRef="cc:version">
<scalar dataType="xsd:string">ES64L-G16RevC.01</scalar>
</parameter>
</parameterList>
</module>
<module dictRef="cc:initialization" id="initialization">
<parameterList>
<parameter dictRef="cc:method">
<scalar dataType="xsd:string">RB3LYP</scalar>
</parameter>
<parameter dictRef="cc:basis">
<scalar dataType="xsd:string">GenECP</scalar>
</parameter>
<parameter dictRef="g:operation">
<scalar dataType="xsd:string">FOpt</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">#</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">opt=calcfc</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">freq</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">rb3lyp/genecp</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">em=gd3</scalar>
</parameter>
</parameterList>
<molecule cmlx:templateRef="mol" formalCharge="0" id="zmat" spinMultiplicity="1">
<atomArray>
<atom elementType="C" id="a1" x3="-0.04527" y3="3.74152" z3="0.35202"/>
<atom elementType="O" id="a2" x3="1.13882" y3="4.29755" z3="-0.04362"/>
<atom elementType="H" id="a3" x3="0.4564" y3="2.08224" z3="1.44677"/>
<atom elementType="O" id="a4" x3="-1.11058" y3="4.23213" z3="0.5183"/>
<atom elementType="Rh" id="a5" x3="-0.75007" y3="0.47517" z3="-0.03922"/>
<atom elementType="Rh" id="a6" x3="-2.05823" y3="-1.55413" z3="-0.08007"/>
<atom elementType="O" id="a7" x3="-3.25145" y3="-0.70444" z3="1.37949"/>
<atom elementType="O" id="a8" x3="-0.79709" y3="-2.30136" z3="1.39482"/>
<atom elementType="O" id="a9" x3="-0.78244" y3="-2.30146" z3="-1.52297"/>
<atom elementType="O" id="a10" x3="-3.22766" y3="-0.67288" z3="-1.52966"/>
<atom elementType="O" id="a11" x3="0.47859" y3="-0.42724" z3="1.37372"/>
<atom elementType="O" id="a12" x3="-1.93114" y3="1.13576" z3="1.51617"/>
<atom elementType="O" id="a13" x3="0.35248" y3="-0.34006" z3="-1.59487"/>
<atom elementType="O" id="a14" x3="-2.0518" y3="1.26918" z3="-1.41969"/>
<atom elementType="C" id="a15" x3="0.13978" y3="-1.54631" z3="-1.95568"/>
<atom elementType="C" id="a16" x3="-2.99043" y3="0.53026" z3="-1.86581"/>
<atom elementType="C" id="a17" x3="-2.93478" y3="0.42605" z3="1.86104"/>
<atom elementType="C" id="a18" x3="0.17442" y3="-1.59782" z3="1.79704"/>
<atom elementType="C" id="a19" x3="-3.90713" y3="1.16408" z3="-2.88641"/>
<atom elementType="H" id="a20" x3="-3.31161" y3="1.53288" z3="-3.72825"/>
<atom elementType="H" id="a21" x3="-4.65346" y3="0.44588" z3="-3.23475"/>
<atom elementType="H" id="a22" x3="-4.40505" y3="2.02825" z3="-2.43244"/>
<atom elementType="C" id="a23" x3="-3.81982" y3="1.00668" z3="2.93941"/>
<atom elementType="H" id="a24" x3="-3.2079" y3="1.24999" z3="3.81981"/>
<atom elementType="H" id="a25" x3="-4.26199" y3="1.94213" z3="2.57503"/>
<atom elementType="H" id="a26" x3="-4.60445" y3="0.3008" z3="3.21269"/>
<atom elementType="C" id="a27" x3="1.08574" y3="-2.17763" z3="2.85324"/>
<atom elementType="H" id="a28" x3="2.08558" y3="-2.31519" z3="2.4246"/>
<atom elementType="H" id="a29" x3="1.17982" y3="-1.4702" z3="3.68461"/>
<atom elementType="H" id="a30" x3="0.6997" y3="-3.13372" z3="3.21193"/>
<atom elementType="C" id="a31" x3="1.11076" y3="-2.11802" z3="-2.96241"/>
<atom elementType="H" id="a32" x3="0.74198" y3="-3.06552" z3="-3.36046"/>
<atom elementType="H" id="a33" x3="1.27579" y3="-1.3980" z3="-3.77033"/>
<atom elementType="H" id="a34" x3="2.07291" y3="-2.28074" z3="-2.45951"/>
<atom elementType="N" id="a35" x3="0.47784" y3="2.39409" z3="0.4776"/>
<atom elementType="C" id="a36" x3="1.79896" y3="2.98281" z3="0.06785"/>
<atom elementType="C" id="a37" x3="2.3361" y3="2.56119" z3="-1.28618"/>
<atom elementType="C" id="a38" x3="2.85457" y3="2.91359" z3="1.1572"/>
<atom elementType="C" id="a39" x3="3.0214" y3="1.19014" z3="-1.24687"/>
<atom elementType="H" id="a40" x3="3.03855" y3="3.34761" z3="-1.59115"/>
<atom elementType="H" id="a41" x3="1.51516" y3="2.55395" z3="-2.01004"/>
<atom elementType="C" id="a42" x3="3.38338" y3="1.46996" z3="1.25977"/>
<atom elementType="H" id="a43" x3="3.6672" y3="3.60431" z3="0.89169"/>
<atom elementType="H" id="a44" x3="2.43275" y3="3.25875" z3="2.11084"/>
<atom elementType="C" id="a45" x3="4.00827" y3="0.99835" z3="-0.07488"/>
<atom elementType="H" id="a46" x3="3.54532" y3="1.02057" z3="-2.1951"/>
<atom elementType="H" id="a47" x3="2.24073" y3="0.43682" z3="-1.19324"/>
<atom elementType="H" id="a48" x3="4.13124" y3="1.40913" z3="2.06102"/>
<atom elementType="H" id="a49" x3="2.56297" y3="0.79448" z3="1.53613"/>
<atom elementType="H" id="a50" x3="4.89488" y3="1.62432" z3="-0.25863"/>
<atom elementType="C" id="a51" x3="4.45278" y3="-0.45475" z3="-0.00164"/>
<atom elementType="C" id="a52" x3="5.80519" y3="-0.80785" z3="-0.05598"/>
<atom elementType="C" id="a53" x3="3.50084" y3="-1.48412" z3="0.10477"/>
<atom elementType="C" id="a54" x3="6.20243" y3="-2.14808" z3="-0.01073"/>
<atom elementType="H" id="a55" x3="6.55797" y3="-0.02667" z3="-0.14115"/>
<atom elementType="C" id="a56" x3="3.8924" y3="-2.82241" z3="0.1478"/>
<atom elementType="H" id="a57" x3="2.44676" y3="-1.23251" z3="0.15487"/>
<atom elementType="C" id="a58" x3="5.24803" y3="-3.16068" z3="0.08862"/>
<atom elementType="H" id="a59" x3="7.25948" y3="-2.39763" z3="-0.05661"/>
<atom elementType="H" id="a60" x3="3.13757" y3="-3.60152" z3="0.22714"/>
<atom elementType="H" id="a61" x3="5.55612" y3="-4.20252" z3="0.1217"/>
</atomArray>
<bondArray/>
<formula concise="C21H27NO10Rh2"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">632.0364000000002</scalar>
</property>
<list cmlx:templateRef="charge">
<list>
<scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
<scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
</list>
</list>
<formula convention="iupac:inchi" inline="InChI=1/21C.N.10O.2Rh.27H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;15;16;17;18;19;23;27;31;36;37;38;39;42;45;51;52;53;54;56;58;35;2;4;7;8;9;10;11;12;13;14;5;6;3;20;21;22;24;25;26;28;29;30;32;33;34;40;41;43;44;46;47;48;49;50;55;57;59;60;61/rA:61nC0O0H0O0RhRhO0O0O0O0O0O0O0O0C0C0C0C0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0453,3.7415,.352;1.1388,4.2976,-.0436;.4564,2.0822,1.4468;-1.1106,4.2321,.5183;-.7501,.4752,-.0392;-2.0582,-1.5541,-.0801;-3.2515,-.7044,1.3795;-.7971,-2.3014,1.3948;-.7824,-2.3015,-1.523;-3.2277,-.6729,-1.5297;.4786,-.4272,1.3737;-1.9311,1.1358,1.5162;.3525,-.3401,-1.5949;-2.0518,1.2692,-1.4197;.1398,-1.5463,-1.9557;-2.9904,.5303,-1.8658;-2.9348,.426,1.861;.1744,-1.5978,1.797;-3.9071,1.1641,-2.8864;-3.3116,1.5329,-3.7283;-4.6535,.4459,-3.2348;-4.4051,2.0282,-2.4324;-3.8198,1.0067,2.9394;-3.2079,1.25,3.8198;-4.262,1.9421,2.575;-4.6044,.3008,3.2127;1.0857,-2.1776,2.8532;2.0856,-2.3152,2.4246;1.1798,-1.4702,3.6846;.6997,-3.1337,3.2119;1.1108,-2.118,-2.9624;.742,-3.0655,-3.3605;1.2758,-1.398,-3.7703;2.0729,-2.2807,-2.4595;.4778,2.3941,.4776;1.799,2.9828,.0678;2.3361,2.5612,-1.2862;2.8546,2.9136,1.1572;3.0214,1.1901,-1.2469;3.0385,3.3476,-1.5912;1.5152,2.5539,-2.01;3.3834,1.47,1.2598;3.6672,3.6043,.8917;2.4327,3.2588,2.1108;4.0083,.9983,-.0749;3.5453,1.0206,-2.1951;2.2407,.4368,-1.1932;4.1312,1.4091,2.061;2.563,.7945,1.5361;4.8949,1.6243,-.2586;4.4528,-.4547,-.0016;5.8052,-.8078,-.056;3.5008,-1.4841,.1048;6.2024,-2.1481,-.0107;6.558,-.0267,-.1411;3.8924,-2.8224,.1478;2.4468,-1.2325,.1549;5.248,-3.1607,.0886;7.2595,-2.3976,-.0566;3.1376,-3.6015,.2271;5.5561,-4.2025,.1217;</scalar>
</formula>
</molecule>
<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:string" dictRef="g:link0">g16</scalar>
<array dataType="xsd:string" dictRef="g:command" size="1">Output=TS2_Conf1_91_Lactone.log</array>
</module>
<module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l1.end">
<array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=16</array>
<array dataType="xsd:string" dictRef="g:kk" size="1">mem=32GB</array>
<scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title"># opt=calcfc freq rb3lyp/genecp em=gd3</scalar>
<list cmlx:templateRef="control">
<scalar dataType="xsd:string" dictRef="g:control">1/10=4,18=20,19=15,26=3,38=1/1,3</scalar>
<scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,17=6,18=5,40=1/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">3/5=7,11=2,16=1,17=8,25=1,30=1,71=2,74=-5,116=1,124=31,140=1/1,2,3</scalar>
<scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
<scalar dataType="xsd:string" dictRef="g:control">10/6=1,13=1/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">7/10=1,25=1/1,2,3,16</scalar>
<scalar dataType="xsd:string" dictRef="g:control">1/10=4,18=20,19=15,26=3/3(2)</scalar>
<scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
</list>
<list cmlx:templateRef="control">
<scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7,116=1,124=31/1,2,3</scalar>
<scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">7//1,2,3,16</scalar>
<scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3/3(-5)</scalar>
<scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,19=2,28=1/1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
</list>
</module>
</module>
<module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l101.title">
<scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">NMR incorrect structure lowlevel theory</scalar>
</module>
<list cmlx:templateRef="rest">
<scalar dataType="xsd:string" dictRef="x:l101"/>
<scalar dataType="xsd:string" dictRef="x:l101">Add virtual bond connecting atoms H47        and O13        Dist= 3.93D+00.</scalar>
<scalar dataType="xsd:string" dictRef="x:l101"/>
</list>
</module>
<module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
<list cmlx:templateRef="berny">
<scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
</list>
<module cmlx:templateRef="l103.init">
<list cmlx:templateRef="length">
<array dataType="xsd:string" dictRef="g:symbol" size="67">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="67">1 1 1 2 3 5 5 5 5 5 6 6 6 6 7 8 9 10 11 12 13 13 14 15 16 17 18 19 19 19 23 23 23 27 27 27 31 31 31 35 36 36 37 37 37 38 38 38 39 39 39 42 42 42 45 45 51 51 52 52 53 53 54 54 56 56 58</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="67">2 4 35 36 35 6 11 12 13 14 7 8 9 10 17 18 15 16 18 17 15 47 16 31 19 23 27 20 21 22 24 25 26 28 29 30 32 33 34 36 37 38 39 40 41 42 43 44 45 46 47 45 48 49 50 51 52 53 54 55 56 57 58 59 58 60 61</array>
<array dataType="xsd:double" dictRef="cc:distance" size="67">1.3667 1.1846 1.4509 1.4754 1.0183 2.4147 2.0786 2.0617 2.0737 2.0568 2.0679 2.0795 2.0659 2.0605 1.2689 1.2651 1.2681 1.2715 1.2814 1.2767 1.2769 2.081 1.2752 1.511 1.5112 1.5111 1.5107 1.0951 1.0928 1.0958 1.0994 1.097 1.0902 1.0965 1.0957 1.0917 1.0919 1.0947 1.0978 1.5033 1.5165 1.5185 1.5333 1.0977 1.0945 1.5408 1.0991 1.0984 1.5441 1.0965 1.0862 1.5473 1.0977 1.098 1.1008 1.5213 1.3988 1.4061 1.3986 1.0882 1.3951 1.0849 1.395 1.0871 1.3985 1.0877 1.0869</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
</list>
<list cmlx:templateRef="angle">
<array dataType="xsd:string" dictRef="g:symbol" size="124">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="124">2 2 4 1 6 6 6 6 11 11 12 13 5 5 5 5 7 7 8 9 6 6 6 6 5 5 5 5 15 5 9 9 13 10 10 14 7 7 12 8 8 11 16 16 16 20 20 21 17 17 17 24 24 25 18 18 18 28 28 29 15 15 15 32 32 33 1 1 3 2 2 2 35 35 37 36 36 36 39 39 40 36 36 36 42 42 43 37 37 37 45 45 46 38 38 38 45 45 48 39 39 39 42 42 50 13 45 45 52 51 51 54 51 51 56 52 52 58 53 53 58 54 54 56</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="124">1 1 1 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 8 9 10 11 12 13 13 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 31 31 31 35 35 35 36 36 36 36 36 36 37 37 37 37 37 37 38 38 38 38 38 38 39 39 39 39 39 39 42 42 42 42 42 42 45 45 45 45 45 45 47 51 51 51 52 52 52 53 53 53 54 54 54 56 56 56 58 58 58</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="124">4 35 35 36 11 12 13 14 12 13 14 14 7 8 9 10 8 10 9 10 17 18 15 16 18 17 15 47 47 16 13 31 31 14 19 19 12 23 23 11 27 27 20 21 22 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30 32 33 34 33 34 34 3 36 36 35 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 45 48 49 48 49 49 42 50 51 50 51 51 39 52 53 53 54 55 55 56 57 57 58 59 59 58 60 60 56 61 61</array>
<array dataType="xsd:double" dictRef="cc:angle" size="124">130.6404 95.1936 134.1658 90.1856 88.1017 88.3776 86.8451 88.2926 87.9883 91.4319 91.1516 89.1268 87.4407 87.7896 88.9268 87.7043 89.8274 89.618 89.476 90.7932 119.3363 119.4318 118.1656 118.9982 118.7415 118.4259 119.6562 101.0049 123.9422 118.4873 125.9645 117.9939 116.0182 126.3802 117.5305 116.088 126.0806 117.8395 116.0791 125.8212 118.1692 116.0006 109.3009 110.7272 109.0624 110.3451 107.4561 109.8788 109.3003 109.0694 110.5865 107.5552 110.0675 110.1997 108.9595 109.5416 110.6421 107.4166 109.9379 110.275 110.7438 109.8607 108.3048 110.6481 109.5356 107.6647 111.0507 85.9608 113.4435 88.6454 109.8028 113.9452 116.4734 113.4246 112.4353 112.5837 105.9953 109.0677 111.2066 110.2589 107.5166 109.2106 108.1823 109.9714 110.5572 111.6177 107.2291 114.5935 109.2487 107.4695 109.3765 109.6169 106.1913 111.5148 109.5311 109.6753 109.7286 109.3501 106.9308 111.0213 108.5088 109.9941 107.2142 111.5673 108.4127 154.3636 121.4484 120.3362 118.2096 121.0141 119.3842 119.6006 120.9707 119.4398 119.5895 120.2359 119.6565 120.1074 120.187 119.6442 120.1688 119.3817 120.2646 120.3535</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="124">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
</list>
<list cmlx:templateRef="lll">
<array dataType="xsd:string" dictRef="g:symbol" size="8">A125 A126 A127 A128 A129 A130 A131 A132</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="8">11 12 7 8 11 12 7 8</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="8">5 5 6 6 5 5 6 6</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="8">14 13 9 10 14 13 9 10</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="8">6 6 5 5 6 6 5 5</array>
<array dataType="xsd:integer" dictRef="g:atom5" size="8">-1 -1 -1 -1 -2 -2 -2 -2</array>
<scalar dataType="xsd:double" dictRef="g:lll">176.3943</scalar>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="8">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">175.2227</scalar>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">176.3675</scalar>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">175.4939</scalar>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">179.2412</scalar>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">180.4202</scalar>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">179.4429</scalar>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">180.354</scalar>
</list>
<list cmlx:templateRef="dihed">
<array dataType="xsd:string" dictRef="g:symbol" size="189">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="189">4 35 2 2 4 4 1 1 1 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 6 12 13 6 11 14 6 6 11 11 14 14 6 12 13 5 8 10 5 7 9 5 8 10 5 7 9 6 6 6 6 6 6 6 6 5 5 5 5 5 5 47 47 5 15 5 5 9 9 9 13 13 13 10 10 10 14 14 14 7 7 7 12 12 12 8 8 8 11 11 11 1 1 1 3 3 3 2 2 2 35 35 35 38 38 38 2 2 2 35 35 35 37 37 37 36 36 36 40 40 40 41 41 41 36 36 36 43 43 43 44 44 44 37 37 37 46 46 46 47 47 47 37 45 46 38 38 38 48 48 48 49 49 49 39 39 42 42 50 50 45 45 53 53 45 45 52 52 51 51 55 55 51 51 57 57 52 52 59 59 53 53 60 60</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="189">1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 13 13 13 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 35 35 35 35 35 35 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 39 39 39 42 42 42 42 42 42 42 42 42 45 45 45 45 45 45 51 51 51 51 51 51 51 51 52 52 52 52 53 53 53 53 54 54 54 54 56 56 56 56</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="189">2 2 35 35 35 35 36 36 36 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 7 7 7 8 8 8 9 9 9 10 10 10 17 17 18 18 15 15 16 16 18 18 17 17 15 15 15 15 47 47 16 16 31 31 31 31 31 31 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 42 42 42 42 42 42 42 42 42 45 45 45 45 45 45 45 45 45 47 47 47 45 45 45 45 45 45 45 45 45 51 51 51 51 51 51 52 52 52 52 53 53 53 53 54 54 54 54 56 56 56 56 58 58 58 58 58 58 58 58</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="189">36 36 3 36 3 36 35 37 38 7 8 9 10 7 8 9 10 7 8 9 10 7 8 9 10 18 18 18 17 17 17 15 47 15 47 15 47 16 16 16 17 17 17 18 18 18 15 15 15 16 16 16 12 23 11 27 13 31 14 19 8 27 7 23 9 31 9 31 39 39 10 19 32 33 34 32 33 34 20 21 22 20 21 22 24 25 26 24 25 26 28 29 30 28 29 30 2 37 38 2 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 45 48 49 45 48 49 45 48 49 42 50 51 42 50 51 42 50 51 13 13 13 39 50 51 39 50 51 39 50 51 52 53 52 53 52 53 54 55 54 55 56 57 56 57 58 59 58 59 58 60 58 60 56 61 56 61 54 61 54 61</array>
<array dataType="xsd:double" dictRef="cc:dihed" size="189">179.2202 -0.9533 114.5272 0.938 -65.6563 -179.2456 0.9166 118.6538 -114.2088 92.1927 2.2667 -87.2503 -178.0873 4.1524 -85.7735 -175.2905 93.8725 -176.2677 93.8063 4.2893 -86.5477 -87.0485 -176.9745 93.5085 2.6715 -3.3939 85.0486 -90.1887 -5.5246 -93.6814 82.7343 -6.7559 -146.6881 81.2633 -58.6689 -95.0939 124.9739 -2.8539 -91.1962 84.0154 -4.3091 83.486 -92.0282 -2.0072 -89.4526 86.9391 -3.4534 -91.2523 84.2355 -3.4468 84.007 -92.3409 1.1758 -179.164 -0.1553 -179.0176 -1.0177 177.1472 2.2767 -177.2935 2.9065 -178.2093 3.8574 -175.8081 6.2841 -171.9128 136.6751 -41.5218 -86.5465 135.8512 0.9615 -179.4629 13.1055 135.6346 -107.0217 -168.5472 -46.0182 71.3255 -124.2089 -2.4467 118.5785 56.1764 177.9386 -61.0362 125.5811 -117.0834 4.2558 -54.7246 62.6109 -176.0499 115.0326 -127.7244 -5.9456 -63.9411 53.3019 175.0807 -0.8655 -112.3838 114.7415 -112.0803 136.4014 3.5267 -179.2579 58.954 -56.5365 -80.5586 157.6534 42.1628 52.7634 -69.0246 175.4848 175.135 -64.4783 52.3337 75.6837 -163.9296 -47.1175 -59.1045 61.2822 178.0943 -46.622 -169.7358 75.4592 72.1616 -50.9522 -165.7573 -168.6722 68.214 -46.5911 59.5803 -178.7624 -61.6979 -59.3398 62.3176 179.3821 -178.6072 -56.9498 60.1147 46.8738 -70.7062 170.8526 169.9188 52.3388 -66.1024 -74.0315 168.3885 49.9472 32.6924 157.8168 -84.1325 -53.3976 64.9679 -176.4753 -174.9405 -56.575 61.9818 68.0695 -173.565 -55.0082 123.4075 -55.7028 -112.9314 67.9583 4.9071 -174.2032 -178.9026 0.7041 0.2261 179.8328 178.7969 -1.2538 -0.3418 179.6075 0.0688 179.8731 -179.537 0.2673 0.1631 -179.806 -179.7862 0.2447 -0.2528 179.8706 179.9437 0.0671 0.138 -179.9855 -179.893 -0.0165</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="189">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
</list>
</module>
</module>
<module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
<list cmlx:templateRef="berny">
<scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
</list>
<module cmlx:templateRef="l103.localminsaddle">
<scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="9">Step number 42 out of a maximum of 366</array>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
<array cmlx:templateRef="eigenvaluelist" dataType="xsd:double" dictRef="" size="177">0.00006 0.00007 0.00009 0.00061 0.00169 0.00291 0.00476 0.00506 0.00657 0.00688 0.00739 0.00816 0.00881 0.01059 0.01226 0.01276 0.01382 0.01448 0.01539 0.01687 0.01758 0.01822 0.01954 0.02200 0.02353 0.02447 0.02510 0.02582 0.02693 0.02773 0.02828 0.02849 0.03213 0.03464 0.03635 0.03733 0.03772 0.03834 0.03937 0.04113 0.04256 0.04353 0.04490 0.04671 0.04855 0.05029 0.05107 0.05157 0.05447 0.05590 0.05650 0.05689 0.05696 0.05732 0.05896 0.05942 0.05991 0.06076 0.06239 0.06427 0.06573 0.06690 0.06773 0.06966 0.07222 0.07422 0.07459 0.07565 0.07744 0.07944 0.08542 0.09139 0.09541 0.09875 0.10267 0.10621 0.10714 0.11255 0.11425 0.11750 0.11963 0.12142 0.12410 0.12560 0.12664 0.12815 0.12857 0.12887 0.12893 0.13129 0.13326 0.13621 0.13822 0.13912 0.14005 0.14215 0.14374 0.14407 0.14610 0.15022 0.15567 0.17524 0.18233 0.18420 0.18787 0.19231 0.19443 0.19494 0.20191 0.21012 0.21185 0.21331 0.21740 0.22281 0.22508 0.22718 0.23699 0.23751 0.24332 0.24760 0.25671 0.26229 0.26828 0.28165 0.28727 0.29423 0.30104 0.30291 0.30512 0.31146 0.31682 0.32305 0.32352 0.32884 0.33155 0.33292 0.33488 0.33506 0.33665 0.33728 0.33782 0.34070 0.34119 0.34300 0.34358 0.34507 0.34586 0.34720 0.34888 0.35217 0.35264 0.35414 0.35561 0.35639 0.35756 0.35968 0.35986 0.36146 0.37103 0.41957 0.43137 0.44232 0.45011 0.47210 0.47453 0.50509 0.50711 0.51016 0.52517 0.54126 0.57132 0.60820 0.61439 0.62258 0.82203 1.00037 1.39772</array>
</module>
<module cmlx:templateRef="rfo">
<list cmlx:templateRef="rfo">
<scalar dataType="xsd:double" dictRef="g:lambda">-1.91057432e-10</scalar>
</list>
</module>
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<array dataType="xsd:integer" dictRef="g:atom2" size="124">1 1 1 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 8 9 10 11 12 13 13 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 31 31 31 35 35 35 36 36 36 36 36 36 37 37 37 37 37 37 38 38 38 38 38 38 39 39 39 39 39 39 42 42 42 42 42 42 45 45 45 45 45 45 47 51 51 51 52 52 52 53 53 53 54 54 54 56 56 56 58 58 58</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="124">4 35 35 36 11 12 13 14 12 13 14 14 7 8 9 10 8 10 9 10 17 18 15 16 18 17 15 47 47 16 13 31 31 14 19 19 12 23 23 11 27 27 20 21 22 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30 32 33 34 33 34 34 3 36 36 35 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 45 48 49 48 49 49 42 50 51 50 51 51 39 52 53 53 54 55 55 56 57 57 58 59 59 58 60 60 56 61 61</array>
<array dataType="xsd:double" dictRef="cc:angle" size="124">131.0773 94.6901 134.2248 90.3462 88.3732 88.5019 87.3309 87.9703 88.6554 90.5566 91.4172 89.1049 87.3998 87.6367 88.6196 87.9734 90.0488 89.5957 89.8348 90.2161 119.4357 119.8402 118.5684 118.6985 117.8557 118.4926 119.1652 83.1062 128.3367 119.1432 126.2965 117.7537 115.9497 126.2143 117.6558 116.1201 126.105 117.7215 116.1657 126.2927 116.9121 116.7812 108.7961 110.4809 109.7528 109.0051 107.8457 110.8923 109.8603 108.715 110.5961 107.5982 110.5474 109.453 110.3105 110.3113 108.6932 110.5883 107.8869 108.985 110.7587 109.1892 109.283 109.8555 110.1953 107.4915 113.9575 86.112 116.9443 88.2755 112.1013 111.9544 115.6668 113.6275 112.8972 110.9231 106.7916 109.7143 110.5315 110.5282 108.2462 110.0677 107.7703 109.7605 110.3006 111.6926 107.1314 112.3191 109.3013 108.9903 109.8468 109.742 106.4655 111.4817 109.8708 109.6239 110.1194 109.0649 106.5518 110.0943 107.8845 111.9165 107.1724 111.4516 108.1198 113.9107 121.0593 120.4777 118.4619 120.9572 119.3913 119.6515 120.7357 119.3576 119.9053 120.0902 119.769 120.1407 120.2817 119.7441 119.974 119.4728 120.2709 120.2563</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="124">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
</list>
<list cmlx:templateRef="lll">
<array dataType="xsd:string" dictRef="g:symbol" size="7">A125 A126 A127 A128 A129 A130 A131</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="7">11 12 7 8 11 12 7</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="7">5 5 6 6 5 5 6</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="7">14 13 9 10 14 13 9</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="7">6 6 5 5 6 6 5</array>
<array dataType="xsd:integer" dictRef="g:atom5" size="7">-1 -1 -1 -1 -2 -2 -2</array>
<scalar dataType="xsd:double" dictRef="g:lll">176.3434</scalar>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="7">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">175.8328</scalar>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">176.0194</scalar>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">175.6101</scalar>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">180.1687</scalar>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">180.6697</scalar>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">180.0478</scalar>
</list>
<list cmlx:templateRef="dihed">
<array dataType="xsd:string" dictRef="g:symbol" size="188">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="188">4 35 2 2 4 4 1 1 1 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 6 12 13 6 11 14 6 6 11 11 14 14 6 12 13 5 8 10 5 7 9 5 8 10 5 7 9 6 6 6 6 6 6 6 6 5 5 5 5 5 5 47 47 5 15 5 5 9 9 9 13 13 13 10 10 10 14 14 14 7 7 7 12 12 12 8 8 8 11 11 11 1 1 1 3 3 3 2 2 2 35 35 35 38 38 38 2 2 2 35 35 35 37 37 37 36 36 36 40 40 40 41 41 41 36 36 36 43 43 43 44 44 44 37 37 37 46 46 46 47 47 47 37 45 46 38 38 38 48 48 48 49 49 49 39 39 42 42 50 50 45 45 53 53 45 45 52 52 51 51 55 55 51 51 57 57 52 52 59 59 53 53 60</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="188">1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 13 13 13 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 35 35 35 35 35 35 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 39 39 39 42 42 42 42 42 42 42 42 42 45 45 45 45 45 45 51 51 51 51 51 51 51 51 52 52 52 52 53 53 53 53 54 54 54 54 56 56 56</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="188">2 2 35 35 35 35 36 36 36 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 7 7 7 8 8 8 9 9 9 10 10 10 17 17 18 18 15 15 16 16 18 18 17 17 15 15 15 15 47 47 16 16 31 31 31 31 31 31 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 42 42 42 42 42 42 42 42 42 45 45 45 45 45 45 45 45 45 47 47 47 45 45 45 45 45 45 45 45 45 51 51 51 51 51 51 52 52 52 52 53 53 53 53 54 54 54 54 56 56 56 56 58 58 58 58 58 58 58</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="188">36 36 3 36 3 36 35 37 38 7 8 9 10 7 8 9 10 7 8 9 10 7 8 9 10 18 18 18 17 17 17 15 47 15 47 15 47 16 16 16 17 17 17 18 18 18 15 15 15 16 16 16 12 23 11 27 13 31 14 19 8 27 7 23 9 31 9 31 39 39 10 19 32 33 34 32 33 34 20 21 22 20 21 22 24 25 26 24 25 26 28 29 30 28 29 30 2 37 38 2 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 45 48 49 45 48 49 45 48 49 42 50 51 42 50 51 42 50 51 13 13 13 39 50 51 39 50 51 39 50 51 52 53 52 53 52 53 54 55 54 55 56 57 56 57 58 59 58 59 58 60 58 60 56 61 56 61 54 61 54</array>
<array dataType="xsd:double" dictRef="cc:dihed" size="188">173.1092 -5.9641 123.6864 5.8604 -55.3387 -173.1647 5.7365 122.832 -109.1097 90.38 0.2237 -89.6678 -179.933 1.683 -88.4733 -178.3648 91.37 -178.9868 90.857 0.9654 -89.2997 -89.7887 -179.945 90.1635 -0.1016 -0.1288 88.4102 -87.4427 -2.5714 -90.9787 85.3605 -1.3632 -131.757 86.9822 -43.4116 -89.3728 140.2334 0.1422 -88.308 87.503 -1.4115 86.2205 -89.4011 -0.4075 -87.8031 88.2178 -0.9289 -88.5688 87.0387 0.0981 87.5105 -88.513 -0.2596 178.6861 0.4437 -178.1423 0.1011 -179.8151 -0.0135 178.7989 -0.1666 178.421 2.2955 -176.6647 1.074 -179.0084 106.5055 -73.577 -122.3595 115.621 -0.1102 -178.9386 -3.1687 117.93 -124.7524 176.9064 -61.9949 55.3227 -101.1864 18.4393 141.0274 77.7465 -162.6279 -40.0397 134.8472 -107.6512 12.5439 -46.1019 71.3998 -168.4052 -141.0476 -18.5802 100.8553 40.229 162.6963 -77.8681 -5.4216 -119.1972 107.8501 -120.3833 125.8411 -7.1115 -177.376 62.1216 -54.978 -78.2208 161.2768 44.1772 55.0671 -65.4353 177.4651 175.7163 -63.9552 52.3921 77.6148 -162.0567 -45.7093 -56.6497 63.6788 -179.9739 -53.5367 -175.72 68.2955 64.7218 -57.4615 -173.4461 -175.4605 62.3562 -53.6283 56.6338 178.9974 -64.2292 -62.1552 60.2084 176.9818 178.8215 -58.8148 57.9585 53.8799 -62.7612 178.4172 175.7531 59.1121 -59.7095 -67.5231 175.8359 57.0142 45.0572 168.4385 -72.7322 -55.4835 61.6016 179.7119 -177.7041 -60.619 57.4914 65.7057 -177.2092 -59.0988 119.5759 -60.8064 -116.6456 62.9721 0.8937 -179.4887 179.5998 -0.4116 -0.0254 179.9632 -179.437 0.9781 0.1905 -179.3944 -0.1378 179.9292 179.8737 -0.0594 -0.1934 179.6369 179.3893 -0.7804 0.1363 -179.8668 -179.9309 0.066 0.0275 -179.9694 -179.8023</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="188">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
</list>
</module>
<scalar dictRef="l103.converged.count">1</scalar>
</module>
</module>
</module>
<module dictRef="cc:calculation" id="calculation">
<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.basis2">
<scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
<module cmlx:templateRef="pseudopot">
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">2</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">8</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">3</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">4</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">8</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">5</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">45</scalar>
<scalar dataType="xsd:integer" dictRef="x:valelectrons">17</scalar>
<module cmlx:templateRef="header">
<module cmlx:templateRef="params">
<scalar dataType="xsd:string" dictRef="cc:angmomentum">F and up</scalar>
<array dataType="xsd:integer" dictRef="g:powerofr" size="5">0 1 2 2 2</array>
<array dataType="xsd:double" dictRef="cc:basisexponent" size="5">600.3243032 157.6910176 49.8841995 15.5966895 5.5099296</array>
<array dataType="xsd:double" dictRef="cc:expcoeff" size="5">-0.05389580 -20.13162820 -105.36541210 -42.32743700 -3.66540430</array>
<array dataType="xsd:double" dictRef="g:socoeff" size="5">0.00000000 0.00000000 0.00000000 0.00000000 0.00000000</array>
</module>
<module cmlx:templateRef="params">
<scalar dataType="xsd:string" dictRef="cc:angmomentum">S - F</scalar>
<array dataType="xsd:integer" dictRef="g:powerofr" size="5">0 1 2 2 2</array>
<array dataType="xsd:double" dictRef="cc:basisexponent" size="5">59.3442526 83.7426061 18.4530248 12.4194606 8.8172913</array>
<array dataType="xsd:double" dictRef="cc:expcoeff" size="5">2.97537280 25.12303060 626.09261450 -812.25493850 467.37293400</array>
<array dataType="xsd:double" dictRef="g:socoeff" size="5">0.00000000 0.00000000 0.00000000 0.00000000 0.00000000</array>
</module>
<module cmlx:templateRef="params">
<scalar dataType="xsd:string" dictRef="cc:angmomentum">P - F</scalar>
<array dataType="xsd:integer" dictRef="g:powerofr" size="5">0 1 2 2 2</array>
<array dataType="xsd:double" dictRef="cc:basisexponent" size="5">53.4309068 65.6671843 16.8369862 11.3042136 8.0312444</array>
<array dataType="xsd:double" dictRef="cc:expcoeff" size="5">4.95372130 20.48711160 598.01201390 -718.40590280 382.81731510</array>
<array dataType="xsd:double" dictRef="g:socoeff" size="5">0.00000000 0.00000000 0.00000000 0.00000000 0.00000000</array>
</module>
<module cmlx:templateRef="params">
<scalar dataType="xsd:string" dictRef="cc:angmomentum">D - F</scalar>
<array dataType="xsd:integer" dictRef="g:powerofr" size="4">0 1 2 2</array>
<array dataType="xsd:double" dictRef="cc:basisexponent" size="4">64.3993653 43.4625053 19.4020301 4.6879328</array>
<array dataType="xsd:double" dictRef="cc:expcoeff" size="4">3.02795320 24.75265160 142.68442890 32.14068570</array>
<array dataType="xsd:double" dictRef="g:socoeff" size="4">0.00000000 0.00000000 0.00000000 0.00000000</array>
</module>
</module>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">6</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">45</scalar>
<scalar dataType="xsd:integer" dictRef="x:valelectrons">17</scalar>
<module cmlx:templateRef="header">
<module cmlx:templateRef="params">
<scalar dataType="xsd:string" dictRef="cc:angmomentum">F and up</scalar>
<array dataType="xsd:integer" dictRef="g:powerofr" size="5">0 1 2 2 2</array>
<array dataType="xsd:double" dictRef="cc:basisexponent" size="5">600.3243032 157.6910176 49.8841995 15.5966895 5.5099296</array>
<array dataType="xsd:double" dictRef="cc:expcoeff" size="5">-0.05389580 -20.13162820 -105.36541210 -42.32743700 -3.66540430</array>
<array dataType="xsd:double" dictRef="g:socoeff" size="5">0.00000000 0.00000000 0.00000000 0.00000000 0.00000000</array>
</module>
<module cmlx:templateRef="params">
<scalar dataType="xsd:string" dictRef="cc:angmomentum">S - F</scalar>
<array dataType="xsd:integer" dictRef="g:powerofr" size="5">0 1 2 2 2</array>
<array dataType="xsd:double" dictRef="cc:basisexponent" size="5">59.3442526 83.7426061 18.4530248 12.4194606 8.8172913</array>
<array dataType="xsd:double" dictRef="cc:expcoeff" size="5">2.97537280 25.12303060 626.09261450 -812.25493850 467.37293400</array>
<array dataType="xsd:double" dictRef="g:socoeff" size="5">0.00000000 0.00000000 0.00000000 0.00000000 0.00000000</array>
</module>
<module cmlx:templateRef="params">
<scalar dataType="xsd:string" dictRef="cc:angmomentum">P - F</scalar>
<array dataType="xsd:integer" dictRef="g:powerofr" size="5">0 1 2 2 2</array>
<array dataType="xsd:double" dictRef="cc:basisexponent" size="5">53.4309068 65.6671843 16.8369862 11.3042136 8.0312444</array>
<array dataType="xsd:double" dictRef="cc:expcoeff" size="5">4.95372130 20.48711160 598.01201390 -718.40590280 382.81731510</array>
<array dataType="xsd:double" dictRef="g:socoeff" size="5">0.00000000 0.00000000 0.00000000 0.00000000 0.00000000</array>
</module>
<module cmlx:templateRef="params">
<scalar dataType="xsd:string" dictRef="cc:angmomentum">D - F</scalar>
<array dataType="xsd:integer" dictRef="g:powerofr" size="4">0 1 2 2</array>
<array dataType="xsd:double" dictRef="cc:basisexponent" size="4">64.3993653 43.4625053 19.4020301 4.6879328</array>
<array dataType="xsd:double" dictRef="cc:expcoeff" size="4">3.02795320 24.75265160 142.68442890 32.14068570</array>
<array dataType="xsd:double" dictRef="g:socoeff" size="4">0.00000000 0.00000000 0.00000000 0.00000000</array>
</module>
</module>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">7</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">8</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">8</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">8</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">9</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">8</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">10</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">8</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">11</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">8</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">12</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">8</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">13</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">8</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">14</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">8</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">15</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">16</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">17</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">18</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">19</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">20</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">21</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">22</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">23</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">24</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">25</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">26</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">27</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">28</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">29</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">30</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">31</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">32</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">33</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">34</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">35</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">7</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">36</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">37</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">38</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">39</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">40</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">41</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">42</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">43</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">44</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">45</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">46</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">47</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">48</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">49</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">50</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">51</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">52</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">53</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">54</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">55</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">56</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">57</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">58</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">59</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">60</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">61</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
</module>
<module cmlx:templateRef="natoms">
<list cmlx:templateRef="natoms">
<list>
<scalar dataType="xsd:integer" dictRef="cc:natoms">61</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">61</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">61</scalar>
<scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
<scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
<scalar dataType="xsd:string" dictRef="g:big">T</scalar>
</list>
</list>
</module>
</module>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.orient">
<molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
<atomArray>
<atom elementType="C" id="a1" x3="-0.506504" y3="3.69981" z3="0.116976">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a2" x3="0.614866" y3="4.338997" z3="-0.332175">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a3" x3="0.162765" y3="2.16892" z3="1.305174">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a4" x3="-1.612024" y3="4.096982" z3="0.269689">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="Rh" id="a5" x3="-0.900079" y3="0.363096" z3="-0.057094">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="Rh" id="a6" x3="-2.008746" y3="-1.779378" z3="0.050882">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a7" x3="-3.262402" y3="-0.954866" z3="1.473753">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a8" x3="-0.666685" y3="-2.307968" z3="1.548745">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a9" x3="-0.682498" y3="-2.493326" z3="-1.363137">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a10" x3="-3.272059" y3="-1.107345" z3="-1.431652">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a11" x3="0.423829" y3="-0.326698" z3="1.38922">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a12" x3="-2.122578" y3="1.007031" z3="1.473062">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a13" x3="0.259036" y3="-0.441919" z3="-1.576522">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a14" x3="-2.286018" y3="0.940351" z3="-1.462997">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a15" x3="0.158806" y3="-1.683486" z3="-1.857459">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a16" x3="-3.154365" y3="0.088866" z3="-1.84641">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a17" x3="-3.050187" y3="0.229003" z3="1.878215">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a18" x3="0.237303" y3="-1.49133" z3="1.890029">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a19" x3="-4.13801" y3="0.566464" z3="-2.88951">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a20" x3="-3.589249" y3="0.935378" z3="-3.762495">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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</atom>
</atomArray>
<bondArray/>
<formula concise="C21H27NO10Rh2"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">632.0364000000002</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/21C.N.10O.2Rh.27H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;15;16;17;18;19;23;27;31;36;37;38;39;42;45;51;52;53;54;56;58;35;2;4;7;8;9;10;11;12;13;14;5;6;3;20;21;22;24;25;26;28;29;30;32;33;34;40;41;43;44;46;47;48;49;50;55;57;59;60;61/rA:61nC0O0H0O0RhRhO0O0O0O0O0O0O0O0C0C0C0C0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5065,3.6998,.117;.6149,4.339,-.3322;.1628,2.1689,1.3052;-1.612,4.097,.2697;-.9001,.3631,-.0571;-2.0087,-1.7794,.0509;-3.2624,-.9549,1.4738;-.6667,-2.308,1.5487;-.6825,-2.4933,-1.3631;-3.2721,-1.1073,-1.4317;.4238,-.3267,1.3892;-2.1226,1.007,1.4731;.259,-.4419,-1.5765;-2.286,.9404,-1.463;.1588,-1.6835,-1.8575;-3.1544,.0889,-1.8464;-3.0502,.229,1.8782;.2373,-1.4913,1.89;-4.138,.5665,-2.8895;-3.5892,.9354,-3.7625;-4.8159,-.24,-3.1798;-4.7114,1.4069,-2.4825;-3.9754,.791,2.9325;-3.3803,1.147,3.7857;-4.5087,1.6552,2.5175;-4.6861,.033,3.2624;1.2108,-1.9135,2.9654;2.2147,-1.9829,2.5298;1.2455,-1.1486,3.7491;.9216,-2.8769,3.3896;1.1694,-2.2239,-2.8422;.8887,-3.2256,-3.174;1.2565,-1.5447,-3.6963;2.1479,-2.2623,-2.346;.1442,2.4188,.3181;1.3987,3.1025,-.1494;1.9595,2.6479,-1.483;2.4674,3.2034,.9246;2.773,1.3532,-1.3691;2.5804,3.4762,-1.8482;1.1355,2.5167,-2.1914;3.1327,1.8258,1.1088;3.2075,3.9495,.603;2.0245,3.5673,1.8616;3.7859,1.3311,-.2038;3.3009,1.1737,-2.3133;2.0685,.5343,-1.2555;3.8913,1.8874,1.8998;2.3835,1.0948,1.4404;4.6067,2.0251,-.441;4.3679,-.0657,-.047;5.7472,-.2919,-.1013;3.5198,-1.1717,.1394;6.2711,-1.5829,.0213;6.421,.5499,-.2477;4.0379,-2.4614,.2598;2.4471,-1.0183,.191;5.4189,-2.6729,.1996;7.3467,-1.7337,-.0262;3.3618,-3.3018,.4002;5.8255,-3.6766,.2929;</scalar>
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</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1483977 0.0922998 0.0752159</array>
</module>
</module>
<module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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<module cmlx:templateRef="l601.state">
<scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
</module>
<module cmlx:templateRef="mulliken">
<module cmlx:templateRef="l601.mullik">
<scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
<scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
<list cmlx:templateRef="row">
<array dataType="xsd:integer" dictRef="cc:serial" size="61">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</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="61">C O H O Rh Rh O O O O O O O O C C C C C H H H C H H H C H H H C H H H N C C C C H H C H H C H H H H H C C C C H C H C H H H</array>
<array dataType="xsd:double" dictRef="x:charge" size="61">0.731113 -0.467112 0.406776 -0.367287 0.459269 0.530753 -0.496379 -0.487438 -0.494482 -0.499462 -0.515781 -0.500720 -0.508231 -0.491541 0.670363 0.675956 0.674021 0.667702 -0.534590 0.186719 0.185072 0.194155 -0.533758 0.181638 0.198093 0.186473 -0.540508 0.192563 0.181910 0.187718 -0.539621 0.185869 0.184059 0.192245 -0.675424 0.431966 -0.286499 -0.305047 -0.317073 0.154833 0.188786 -0.303972 0.161075 0.151915 -0.170579 0.143677 0.225883 0.148225 0.186021 0.119606 0.172040 -0.193845 -0.204259 -0.126435 0.123109 -0.150758 0.163860 -0.129574 0.129431 0.137315 0.130164</array>
</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
</module>
</module>
<list cmlx:templateRef="multipole" dictRef="cc:multipole">
<array dataType="xsd:double" dictRef="cc:dipole" size="3">4.4187 0.1731 0.9073</array>
<scalar dataType="xsd:double" dictRef="x:dipole">4.5142</scalar>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-208.4696 -236.7004 -208.1883</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.9619 0.4621 2.7373</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="6">9.3165 -18.9143 9.5978 0.9619 0.4621 2.7373</array>
<array dataType="xsd:double" dictRef="cc:octapole" size="10">-177.4921 -140.0981 2.5389 10.7784 3.6272 -7.6464 -100.1764 -10.8113 10.0378 -0.8916</array>
<array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10230.2704 -5821.8681 -2837.0369 25.5676 -18.3771 245.6289 21.2846 -5.6367 14.8522 -2643.7162 -2267.6461 -1380.6930 -18.1262 16.7204 25.0439</array>
</list>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.orient">
<molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
<atomArray>
<atom elementType="C" id="a1" x3="-0.5115" y3="3.634124" z3="0.218869">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
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</property>
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</property>
</atom>
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</property>
</atom>
</atomArray>
<bondArray/>
<formula concise="C21H27NO10Rh2"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">632.0364000000002</scalar>
</property>
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</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1544299 0.0868934 0.0731019</array>
</module>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.orient">
<molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
<atomArray>
<atom elementType="C" id="a1" x3="-0.461726" y3="3.59706" z3="0.345793">
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</property>
</atom>
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</property>
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<bondArray/>
<formula concise="C21H27NO10Rh2"/>
<property dictRef="cml:molmass">
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</property>
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</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1527858 0.0862929 0.0724026</array>
</module>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.orient">
<molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
<atomArray>
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</property>
</atom>
</atomArray>
<bondArray/>
<formula concise="C21H27NO10Rh2"/>
<property dictRef="cml:molmass">
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</property>
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</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1535660 0.0839946 0.0713124</array>
</module>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.orient">
<molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
<atomArray>
<atom elementType="C" id="a1" x3="-0.448479" y3="3.527385" z3="0.422981">
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</property>
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<bondArray/>
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<property dictRef="cml:molmass">
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</property>
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</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1542268 0.0839497 0.0713838</array>
</module>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.orient">
<molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
<atomArray>
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<bondArray/>
<formula concise="C21H27NO10Rh2"/>
<property dictRef="cml:molmass">
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</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1555454 0.0830300 0.0709609</array>
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<module cmlx:templateRef="l202.orient">
<molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
<atomArray>
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</module>
<module cmlx:templateRef="l202.rotconst">
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<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.orient">
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<molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
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<module cmlx:templateRef="l202.rotconst">
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<module cmlx:templateRef="l202.rotconst">
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<module cmlx:templateRef="l202.rotconst">
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<module cmlx:templateRef="l202.rotconst">
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<module cmlx:templateRef="l202.rotconst">
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<module cmlx:templateRef="l202.rotconst">
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</property>
</atom>
<atom elementType="C" id="a38" x3="2.652376" y3="3.153789" z3="0.799916">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a39" x3="2.703931" y3="0.973971" z3="-1.202688">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a40" x3="2.402055" y3="2.994915" z3="-1.961252">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a41" x3="0.942695" y3="1.985964" z3="-1.979164">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a42" x3="3.481029" y3="1.88008" z3="1.0313">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a43" x3="3.25628" y3="3.912905" z3="0.287493">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a44" x3="2.31372" y3="3.594619" z3="1.745705">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a45" x3="3.930913" y3="1.24683" z3="-0.305213">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a46" x3="3.03256" y3="0.595906" z3="-2.177234">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a47" x3="2.087717" y3="0.187971" z3="-0.757018">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a48" x3="4.354015" y3="2.11133" z3="1.651447">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a49" x3="2.883607" y3="1.147943" z3="1.592267">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a50" x3="4.566459" y3="1.985295" z3="-0.816996">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a51" x3="4.754821" y3="-0.006598" z3="-0.075852">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a52" x3="6.093807" y3="-0.074047" z3="-0.477405">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a53" x3="4.188181" y3="-1.125697" z3="0.554302">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a54" x3="6.852949" y3="-1.226444" z3="-0.257674">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a55" x3="6.548113" y3="0.784422" z3="-0.967769">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a56" x3="4.943799" y3="-2.276198" z3="0.778281">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a57" x3="3.147499" y3="-1.092798" z3="0.862981">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a58" x3="6.280332" y3="-2.33172" z3="0.372721">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a59" x3="7.890971" y3="-1.25821" z3="-0.578522">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a60" x3="4.490355" y3="-3.131465" z3="1.273054">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a61" x3="6.868611" y3="-3.228617" z3="0.547015">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
</atomArray>
<bondArray/>
<formula concise="C21H27NO10Rh2"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">632.0364000000002</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/21C.N.10O.2Rh.27H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;15;16;17;18;19;23;27;31;36;37;38;39;42;45;51;52;53;54;56;58;35;2;4;7;8;9;10;11;12;13;14;5;6;3;20;21;22;24;25;26;28;29;30;32;33;34;40;41;43;44;46;47;48;49;50;55;57;59;60;61/rA:61nC0O0H0O0RhRhO0O0O0O0O0O0O0O0C0C0C0C0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3754,3.4194,.5355;.5748,4.0121,-.2465;.5142,1.8723,1.611;-1.4024,3.8347,.9666;-.8887,.2917,.0808;-2.3345,-1.625,-.189;-3.0401,-1.243,1.7195;-.81,-2.7789,.6036;-1.5453,-1.8915,-2.0793;-3.7631,-.3473,-.9571;.5658,-.9894,.857;-1.6366,.5194,1.988;-.2084,-.0718,-1.8482;-2.3954,1.4468,-.7028;-.6701,-1.0718,-2.4922;-3.4899,.8902,-1.0466;-2.5547,-.2766,2.3815;.2818,-2.2338,.9433;-4.5418,1.7996,-1.6376;-4.2762,2.017,-2.6787;-5.5205,1.3174,-1.6139;-4.5604,2.7463,-1.092;-3.1192,-.014,3.7584;-2.3046,.1608,4.4668;-3.7271,.8968,3.7213;-3.738,-.8508,4.0855;1.366,-3.1451,1.4745;1.8925,-2.6653,2.3037;.9385,-4.0976,1.7914;2.0931,-3.3289,.6755;-.1079,-1.2817,-3.8801;-.5185,-2.1862,-4.3308;-.3503,-.4134,-4.5017;.983,-1.3503,-3.8217;.3323,2.1609,.6484;1.4533,2.843,-.0805;1.8414,2.2288,-1.4093;2.6524,3.1538,.7999;2.7039,.974,-1.2027;2.4021,2.9949,-1.9613;.9427,1.986,-1.9792;3.481,1.8801,1.0313;3.2563,3.9129,.2875;2.3137,3.5946,1.7457;3.9309,1.2468,-.3052;3.0326,.5959,-2.1772;2.0877,.188,-.757;4.354,2.1113,1.6514;2.8836,1.1479,1.5923;4.5665,1.9853,-.817;4.7548,-.0066,-.0759;6.0938,-.074,-.4774;4.1882,-1.1257,.5543;6.8529,-1.2264,-.2577;6.5481,.7844,-.9678;4.9438,-2.2762,.7783;3.1475,-1.0928,.863;6.2803,-2.3317,.3727;7.891,-1.2582,-.5785;4.4904,-3.1315,1.2731;6.8686,-3.2286,.547;</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1552413 0.0818146 0.0700992</array>
</module>
</module>
<module cmlx:templateRef="l401"/>
<module cmlx:templateRef="l1102">
<list cmlx:templateRef="l1102">
<scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
<scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
</list>
</module>
<module cmlx:templateRef="l1002.minotr">
<list cmlx:templateRef="l1002">
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=11111111111111111111111111111111111111111111111111</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=11111111111</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to nuclear coordinates.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu exits because no D1Ps are significant.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">There are   186 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     0.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">180 vectors produced by pass  0 Test12= 5.60D-14 1.00D-09 XBig12= 2.44D-01 1.73D-01.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form    72 AO Fock derivatives at one time.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">180 vectors produced by pass  1 Test12= 5.60D-14 1.00D-09 XBig12= 2.48D-01 1.08D-01.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">180 vectors produced by pass  2 Test12= 5.60D-14 1.00D-09 XBig12= 3.63D-03 6.13D-03.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">180 vectors produced by pass  3 Test12= 5.60D-14 1.00D-09 XBig12= 2.51D-05 6.46D-04.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">180 vectors produced by pass  4 Test12= 5.60D-14 1.00D-09 XBig12= 8.55D-08 2.38D-05.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">161 vectors produced by pass  5 Test12= 5.60D-14 1.00D-09 XBig12= 1.29D-10 9.94D-07.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">44 vectors produced by pass  6 Test12= 5.60D-14 1.00D-09 XBig12= 1.38D-13 2.75D-08.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass  7 Test12= 5.60D-14 1.00D-09 XBig12= 1.48D-16 1.12D-09.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 7.49D-16</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  1106 with   186 vectors.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">End of Minotr F.D. properties file   721 does not exist.</scalar>
</list>
</module>
<module cmlx:templateRef="l716.forces">
<list cmlx:templateRef="force">
<array dataType="xsd:integer" dictRef="x:serial" size="61">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</array>
<array dataType="xsd:integer" dictRef="x:elementType" size="61">6 8 1 8 45 45 8 8 8 8 8 8 8 8 6 6 6 6 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 7 6 6 6 6 1 1 6 1 1 6 1 1 1 1 1 6 6 6 6 1 6 1 6 1 1 1</array>
<list>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.006130752 -0.001663543 -0.001849831</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000260393 -0.002374489 0.000559376</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000199316 -0.001323739 0.003161662</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.007304820 0.003021678 0.001780842</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000132558 0.000041075 0.000047738</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000483911 0.000119518 -0.000042167</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000163323 0.000050872 -0.000038797</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000282380 -0.000132411 -0.000110388</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000102495 0.000053806 -0.000072182</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000049445 0.000129254 -0.000165237</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000036412 -0.000037569 -0.000068577</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000098992 -0.000086659 -0.000033786</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000077590 -0.000055739 -0.000026637</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000061893 -0.000009338 0.000028987</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000047979 -0.000094265 -0.000118578</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000191604 0.000123074 0.000288913</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000113349 0.000348417 0.000015804</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000011530 -0.000048231 -0.000056976</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000726396 -0.000163338 -0.000503434</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000459563 -0.000175795 0.000246788</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.001024973 0.000758727 0.000264767</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000378974 -0.000414237 -0.000200417</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.001894767 0.001319716 0.002021868</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.001882449 -0.000331090 -0.002544333</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000581263 -0.001183310 0.000560914</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000525986 -0.000033810 0.000025992</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000449787 -0.000094872 0.000451770</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000575823 0.000041703 0.000413405</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000089822 -0.000601530 -0.000614681</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000267340 0.000557696 -0.000156124</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000340986 -0.000136276 -0.000124597</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000236172 0.000563425 0.000142324</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000108140 -0.000594065 0.000647721</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000537989 0.000134553 -0.000390131</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000852147 0.001895075 -0.003687448</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000883410 0.000159969 0.000457456</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000211464 0.000259370 0.000065603</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000269359 0.000778678 -0.000249289</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000594000 0.000582711 -0.000028708</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000113585 0.000229798 0.000091765</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000366764 -0.000026640 -0.000320585</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000614845 -0.000170976 0.000973850</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000858561 -0.000771780 0.000425033</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000248774 -0.000209120 -0.000707297</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000363184 0.000129523 -0.000044199</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000009507 0.000026622 -0.000032920</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000683431 -0.001203113 0.000161818</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000836474 -0.000182196 -0.000828929</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000624767 0.000635557 -0.000172580</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000214423 -0.000242120 0.000171217</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000075773 0.000068667 -0.000144517</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000024687 0.000151974 -0.000104734</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000173503 -0.000052705 0.000032133</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000161780 0.000175234 0.000084465</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000091672 -0.000096059 0.000042811</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000212535 -0.000074719 0.000252499</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000020324 -0.000018599 -0.000018186</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000309111 -0.000030570 0.000268711</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000095869 -0.000022231 -0.000033591</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000025898 0.000102454 -0.000088672</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000171868 0.000195986 -0.000107706</array>
</list>
</list>
<list cmlx:templateRef="cartesianforce">
<scalar dataType="xsd:double" dictRef="cc:maxforce">0.007304820</scalar>
<scalar dataType="xsd:double" dictRef="cc:rmsforce">0.001008925</scalar>
</list>
</module>
<module cmlx:templateRef="l50X">
<scalar dataType="xsd:integer" dictRef="cc:ncycle">6</scalar>
<scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1842.83845523</scalar>
</module>
</module>
</module>
<module dictRef="cc:finalization" id="finalization">
<propertyList>
<property dictRef="cc:jobtime">
<scalar dataType="xsd:string">PT89479.600S</scalar>
</property>
<property dictRef="cc:jobdatetime.end">
<scalar dataType="xsd:date">2024-11-11T15:46:26.000</scalar>
</property>
<property>
<module cmlx:templateRef="l601.mullik">
<scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
<scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
<list cmlx:templateRef="row">
<array dataType="xsd:integer" dictRef="cc:serial" size="34">1 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 23 27 31 35 36 37 38 39 42 45 51 52 53 54 56 58</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="34">C O O Rh Rh O O O O O O O O C C C C C C C C N C C C C C C C C C C C C</array>
<array dataType="xsd:double" dictRef="x:charge" size="34">0.731113 -0.467112 -0.367287 0.459269 0.530753 -0.496379 -0.487438 -0.494482 -0.499462 -0.515781 -0.500720 -0.508231 -0.491541 0.670363 0.675956 0.674021 0.667702 0.031356 0.032447 0.021683 0.022552 -0.268648 0.431966 0.057120 0.007943 0.052487 0.030275 -0.050974 0.172040 -0.070736 -0.040399 0.002996 -0.013444 0.000590</array>
</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
</module>
</property>
<property dictRef="cc:popanal">
<module cmlx:templateRef="l601.popanal">
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<module cmlx:templateRef="l601.state">
<scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
</module>
</module>
</property>
<property>
<module cmlx:templateRef="l601.mullik">
<scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
<scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
<list cmlx:templateRef="row">
<array dataType="xsd:integer" dictRef="cc:serial" size="61">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</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="61">C O H O Rh Rh O O O O O O O O C C C C C H H H C H H H C H H H C H H H N C C C C H H C H H C H H H H H C C C C H C H C H H H</array>
<array dataType="xsd:double" dictRef="x:charge" size="61">0.751286 -0.464853 0.396043 -0.371911 0.451733 0.528585 -0.495501 -0.492667 -0.496405 -0.499164 -0.510643 -0.505862 -0.507475 -0.492145 0.671670 0.673663 0.676590 0.676458 -0.535774 0.185819 0.184978 0.196596 -0.534135 0.180915 0.195911 0.186457 -0.547795 0.180416 0.190894 0.192875 -0.533906 0.187863 0.185127 0.183535 -0.695118 0.442479 -0.297607 -0.298093 -0.302622 0.150859 0.213122 -0.285740 0.164677 0.152530 -0.177550 0.147964 0.211523 0.154523 0.157788 0.121468 0.178549 -0.193738 -0.204527 -0.126907 0.121802 -0.142989 0.163903 -0.128464 0.128445 0.126255 0.128289</array>
</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
</module>
</property>
<property>
<module cmlx:templateRef="l601.polariz">
<array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">0.000 0.000 0.000 0.000 0.000 0.000</array>
<array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">525.223 39.019 580.359 -10.960 -12.380 381.085</array>
</module>
</property>
<property dictRef="cc:forces">
<scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
</property>
<property dictRef="cc:multipole">
<list cmlx:templateRef="multipole">
<array dataType="xsd:double" dictRef="cc:dipole" size="3">4.6535 0.3211 0.2772</array>
<scalar dataType="xsd:double" dictRef="x:dipole">4.6727</scalar>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-212.6211 -232.2421 -207.3158</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.2071 -1.0212 -3.5868</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.7718 -14.8491 10.0772 -1.2071 -1.0212 -3.5868</array>
<array dataType="xsd:double" dictRef="cc:octapole" size="10">-188.3403 -125.8527 -6.7345 -5.2378 18.1292 -16.7513 -102.8502 -16.0311 5.6193 7.0654</array>
<array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11849.3993 -5379.1992 -2841.9722 -34.8393 -137.4710 218.5658 -30.9794 -60.9957 41.5438 -2774.7999 -2576.2511 -1348.7407 -77.1989 92.0379 52.0878</array>
</list>
</property>
<property dictRef="cc:virtualorbs">
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</property>
<property dictRef="cc:virtualorbs">
<array dataType="xsd:string" delimiter="|" size="409">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
</property>
<property dictRef="cc:occupiedorbs">
<array dataType="xsd:string" delimiter="|" size="137">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
</property>
<property dictRef="cc:occupiedorbs">
<array dataType="xsd:string" delimiter="|" size="137">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
</property>
</propertyList>
<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
<scalar dataType="xsd:string" dictRef="cc:electronicstate">1-A</scalar>
<scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1842.8384552</scalar>
<scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.864E-9</scalar>
<scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.38E-6</scalar>
<scalar dataType="xsd:string" dictRef="x:Quadrupole">3.5199246,-11.157888,7.6379634,-2.2005491,-1.1561434,0.0145823</scalar>
<scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C21H27N1O10Rh2)]</scalar>
<array dataType="xsd:double" dictRef="cc:dipole" size="3" units="nonsi:debye">1.8095497 -0.0051206 0.3243741</array>
</module>
</module>
<molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
<atomArray>
<atom elementType="C" id="a1" x3="-0.05302383" y3="3.51111076" z3="-0.06576578">
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.0" size="3">-0.000000133 -0.000000420 -0.000003295</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.1" size="3">-0.000000514 -0.000000998 -0.000004708</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.2" size="3">0.000000944 0.000001887 -0.000002178</array>
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<array dataType="xsd:integer" dictRef="g:atom2" size="124">1 1 1 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 8 9 10 11 12 13 13 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 31 31 31 35 35 35 36 36 36 36 36 36 37 37 37 37 37 37 38 38 38 38 38 38 39 39 39 39 39 39 42 42 42 42 42 42 45 45 45 45 45 45 47 51 51 51 52 52 52 53 53 53 54 54 54 56 56 56 58 58 58</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="124">4 35 35 36 11 12 13 14 12 13 14 14 7 8 9 10 8 10 9 10 17 18 15 16 18 17 15 47 47 16 13 31 31 14 19 19 12 23 23 11 27 27 20 21 22 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30 32 33 34 33 34 34 3 36 36 35 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 45 48 49 48 49 49 42 50 51 50 51 51 39 52 53 53 54 55 55 56 57 57 58 59 59 58 60 60 56 61 61</array>
<array dataType="xsd:double" dictRef="cc:angle" size="124">131.0773 94.6901 134.2248 90.3462 88.3732 88.5019 87.3309 87.9703 88.6554 90.5566 91.4172 89.1049 87.3998 87.6367 88.6196 87.9734 90.0488 89.5957 89.8348 90.2161 119.4357 119.8402 118.5684 118.6985 117.8557 118.4926 119.1652 83.1062 128.3367 119.1432 126.2965 117.7537 115.9497 126.2143 117.6558 116.1201 126.105 117.7215 116.1657 126.2927 116.9121 116.7812 108.7961 110.4809 109.7528 109.0051 107.8457 110.8923 109.8603 108.715 110.5961 107.5982 110.5474 109.453 110.3105 110.3113 108.6932 110.5883 107.8869 108.985 110.7587 109.1892 109.283 109.8555 110.1953 107.4915 113.9575 86.112 116.9443 88.2755 112.1013 111.9544 115.6668 113.6275 112.8972 110.9231 106.7916 109.7143 110.5315 110.5282 108.2462 110.0677 107.7703 109.7605 110.3006 111.6926 107.1314 112.3191 109.3013 108.9903 109.8468 109.742 106.4655 111.4817 109.8708 109.6239 110.1194 109.0649 106.5518 110.0943 107.8845 111.9165 107.1724 111.4516 108.1198 113.9107 121.0593 120.4777 118.4619 120.9572 119.3913 119.6515 120.7357 119.3576 119.9053 120.0902 119.769 120.1407 120.2817 119.7441 119.974 119.4728 120.2709 120.2563</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="124">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
</list>
<list cmlx:templateRef="lll">
<array dataType="xsd:string" dictRef="g:symbol" size="8">A125 A126 A127 A128 A129 A130 A131 A132</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="8">11 12 7 8 11 12 7 8</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="8">5 5 6 6 5 5 6 6</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="8">14 13 9 10 14 13 9 10</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="8">6 6 5 5 6 6 5 5</array>
<array dataType="xsd:integer" dictRef="g:atom5" size="8">-1 -1 -1 -1 -2 -2 -2 -2</array>
<scalar dataType="xsd:double" dictRef="g:lll">176.3434</scalar>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="8">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">175.8328</scalar>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">176.0194</scalar>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">175.6101</scalar>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">180.1687</scalar>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">180.6697</scalar>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">180.0478</scalar>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">180.1567</scalar>
</list>
<list cmlx:templateRef="dihed">
<array dataType="xsd:string" dictRef="g:symbol" size="189">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="189">4 35 2 2 4 4 1 1 1 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 6 12 13 6 11 14 6 6 11 11 14 14 6 12 13 5 8 10 5 7 9 5 8 10 5 7 9 6 6 6 6 6 6 6 6 5 5 5 5 5 5 47 47 5 15 5 5 9 9 9 13 13 13 10 10 10 14 14 14 7 7 7 12 12 12 8 8 8 11 11 11 1 1 1 3 3 3 2 2 2 35 35 35 38 38 38 2 2 2 35 35 35 37 37 37 36 36 36 40 40 40 41 41 41 36 36 36 43 43 43 44 44 44 37 37 37 46 46 46 47 47 47 37 45 46 38 38 38 48 48 48 49 49 49 39 39 42 42 50 50 45 45 53 53 45 45 52 52 51 51 55 55 51 51 57 57 52 52 59 59 53 53 60 60</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="189">1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 13 13 13 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 35 35 35 35 35 35 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 39 39 39 42 42 42 42 42 42 42 42 42 45 45 45 45 45 45 51 51 51 51 51 51 51 51 52 52 52 52 53 53 53 53 54 54 54 54 56 56 56 56</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="189">2 2 35 35 35 35 36 36 36 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 7 7 7 8 8 8 9 9 9 10 10 10 17 17 18 18 15 15 16 16 18 18 17 17 15 15 15 15 47 47 16 16 31 31 31 31 31 31 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 42 42 42 42 42 42 42 42 42 45 45 45 45 45 45 45 45 45 47 47 47 45 45 45 45 45 45 45 45 45 51 51 51 51 51 51 52 52 52 52 53 53 53 53 54 54 54 54 56 56 56 56 58 58 58 58 58 58 58 58</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="189">36 36 3 36 3 36 35 37 38 7 8 9 10 7 8 9 10 7 8 9 10 7 8 9 10 18 18 18 17 17 17 15 47 15 47 15 47 16 16 16 17 17 17 18 18 18 15 15 15 16 16 16 12 23 11 27 13 31 14 19 8 27 7 23 9 31 9 31 39 39 10 19 32 33 34 32 33 34 20 21 22 20 21 22 24 25 26 24 25 26 28 29 30 28 29 30 2 37 38 2 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 45 48 49 45 48 49 45 48 49 42 50 51 42 50 51 42 50 51 13 13 13 39 50 51 39 50 51 39 50 51 52 53 52 53 52 53 54 55 54 55 56 57 56 57 58 59 58 59 58 60 58 60 56 61 56 61 54 61 54 61</array>
<array dataType="xsd:double" dictRef="cc:dihed" size="189">173.1092 -5.9641 123.6864 5.8604 -55.3387 -173.1647 5.7365 122.832 -109.1097 90.38 0.2237 -89.6678 -179.933 1.683 -88.4733 -178.3648 91.37 -178.9868 90.857 0.9654 -89.2997 -89.7887 -179.945 90.1635 -0.1016 -0.1288 88.4102 -87.4427 -2.5714 -90.9787 85.3605 -1.3632 -131.757 86.9822 -43.4116 -89.3728 140.2334 0.1422 -88.308 87.503 -1.4115 86.2205 -89.4011 -0.4075 -87.8031 88.2178 -0.9289 -88.5688 87.0387 0.0981 87.5105 -88.513 -0.2596 178.6861 0.4437 -178.1423 0.1011 -179.8151 -0.0135 178.7989 -0.1666 178.421 2.2955 -176.6647 1.074 -179.0084 106.5055 -73.577 -122.3595 115.621 -0.1102 -178.9386 -3.1687 117.93 -124.7524 176.9064 -61.9949 55.3227 -101.1864 18.4393 141.0274 77.7465 -162.6279 -40.0397 134.8472 -107.6512 12.5439 -46.1019 71.3998 -168.4052 -141.0476 -18.5802 100.8553 40.229 162.6963 -77.8681 -5.4216 -119.1972 107.8501 -120.3833 125.8411 -7.1115 -177.376 62.1216 -54.978 -78.2208 161.2768 44.1772 55.0671 -65.4353 177.4651 175.7163 -63.9552 52.3921 77.6148 -162.0567 -45.7093 -56.6497 63.6788 -179.9739 -53.5367 -175.72 68.2955 64.7218 -57.4615 -173.4461 -175.4605 62.3562 -53.6283 56.6338 178.9974 -64.2292 -62.1552 60.2084 176.9818 178.8215 -58.8148 57.9585 53.8799 -62.7612 178.4172 175.7531 59.1121 -59.7095 -67.5231 175.8359 57.0142 45.0572 168.4385 -72.7322 -55.4835 61.6016 179.7119 -177.7041 -60.619 57.4914 65.7057 -177.2092 -59.0988 119.5759 -60.8064 -116.6456 62.9721 0.8937 -179.4887 179.5998 -0.4116 -0.0254 179.9632 -179.437 0.9781 0.1905 -179.3944 -0.1378 179.9292 179.8737 -0.0594 -0.1934 179.6369 179.3893 -0.7804 0.1363 -179.8668 -179.9309 0.066 0.0275 -179.9694 -179.8023 0.2007</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="189">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
</list>
</module>
</module>
<module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
<list cmlx:templateRef="berny">
<scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
</list>
<module cmlx:templateRef="l103.localminsaddle">
<scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="9">Step number 1 out of a maximum of 2</array>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="9">Second derivative matrix not updated -- analytic derivatives used.</array>
<array cmlx:templateRef="eigenvaluelist" dataType="xsd:double" dictRef="" size="177">0.00007 0.00008 0.00008 0.00060 0.00124 0.00295 0.00386 0.00414 0.00558 0.00636 0.00703 0.00785 0.00850 0.00932 0.01199 0.01297 0.01383 0.01477 0.01537 0.01687 0.01751 0.01791 0.01886 0.02185 0.02321 0.02447 0.02473 0.02530 0.02647 0.02709 0.02802 0.02851 0.03139 0.03357 0.03406 0.03482 0.03605 0.03705 0.03774 0.03971 0.04096 0.04295 0.04365 0.04703 0.04771 0.04810 0.05020 0.05083 0.05266 0.05430 0.05623 0.05686 0.05694 0.05709 0.05778 0.05817 0.05899 0.05907 0.05913 0.05992 0.06072 0.06156 0.06532 0.06650 0.07075 0.07148 0.07316 0.07524 0.07655 0.07743 0.08324 0.08971 0.09555 0.09738 0.09818 0.10400 0.10641 0.11243 0.11457 0.11703 0.11919 0.12102 0.12394 0.12589 0.12647 0.12783 0.12818 0.12835 0.12845 0.12936 0.13280 0.13435 0.13788 0.13869 0.13890 0.14048 0.14306 0.14364 0.14390 0.14487 0.15255 0.16651 0.17961 0.18386 0.18404 0.19237 0.19464 0.19487 0.20242 0.20992 0.21092 0.21137 0.21200 0.21462 0.21816 0.22467 0.23427 0.23730 0.23869 0.24328 0.25033 0.26276 0.26936 0.28029 0.28635 0.29579 0.29991 0.30214 0.30388 0.30965 0.31599 0.31834 0.32412 0.33015 0.33186 0.33273 0.33623 0.33783 0.33891 0.34045 0.34113 0.34137 0.34148 0.34295 0.34658 0.34796 0.34823 0.34961 0.35191 0.35406 0.35437 0.35461 0.35504 0.35536 0.35752 0.35954 0.36014 0.36182 0.36513 0.42036 0.42830 0.43412 0.43709 0.47331 0.47554 0.50599 0.50717 0.51181 0.52168 0.54574 0.57195 0.60724 0.61302 0.62185 0.81955 0.97000 1.42822</array>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="8">Angle between quadratic step and forces= 85.40 degrees.</array>
<list cmlx:templateRef="iterationList">
<array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
<array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00012028 0.00000002</array>
<array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000002 0.00000000</array>
</list>
</module>
<module cmlx:templateRef="l103.deltas">
<list cmlx:templateRef="delta">
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</list>
</module>
<module cmlx:templateRef="l103.itemconverge">
<list cmlx:templateRef="row">
<array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
<array dataType="xsd:double" dictRef="g:value" size="4">0.000003 0.000000 0.001023 0.000120</array>
<array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
<array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
</list>
</module>
<module cmlx:templateRef="preddelta">
<list cmlx:templateRef="predicted">
<scalar dataType="xsd:double" dictRef="g:predchange">-5.792587e-10</scalar>
</list>
</module>
<module cmlx:templateRef="l103.optimizedparam">
<list cmlx:templateRef="completed">
<scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
<scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
</list>
<list cmlx:templateRef="length">
<array dataType="xsd:string" dictRef="g:symbol" size="67">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67</array>
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</list>
<list cmlx:templateRef="angle">
<array dataType="xsd:string" dictRef="g:symbol" size="124">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124</array>
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<array dataType="xsd:integer" dictRef="g:atom3" size="124">4 35 35 36 11 12 13 14 12 13 14 14 7 8 9 10 8 10 9 10 17 18 15 16 18 17 15 47 47 16 13 31 31 14 19 19 12 23 23 11 27 27 20 21 22 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30 32 33 34 33 34 34 3 36 36 35 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 45 48 49 48 49 49 42 50 51 50 51 51 39 52 53 53 54 55 55 56 57 57 58 59 59 58 60 60 56 61 61</array>
<array dataType="xsd:double" dictRef="cc:angle" size="124">131.0773 94.6901 134.2248 90.3462 88.3732 88.5019 87.3309 87.9703 88.6554 90.5566 91.4172 89.1049 87.3998 87.6367 88.6196 87.9734 90.0488 89.5957 89.8348 90.2161 119.4357 119.8402 118.5684 118.6985 117.8557 118.4926 119.1652 83.1062 128.3367 119.1432 126.2965 117.7537 115.9497 126.2143 117.6558 116.1201 126.105 117.7215 116.1657 126.2927 116.9121 116.7812 108.7961 110.4809 109.7528 109.0051 107.8457 110.8923 109.8603 108.715 110.5961 107.5982 110.5474 109.453 110.3105 110.3113 108.6932 110.5883 107.8869 108.985 110.7587 109.1892 109.283 109.8555 110.1953 107.4915 113.9575 86.112 116.9443 88.2755 112.1013 111.9544 115.6668 113.6275 112.8972 110.9231 106.7916 109.7143 110.5315 110.5282 108.2462 110.0677 107.7703 109.7605 110.3006 111.6926 107.1314 112.3191 109.3013 108.9903 109.8468 109.742 106.4655 111.4817 109.8708 109.6239 110.1194 109.0649 106.5518 110.0943 107.8845 111.9165 107.1724 111.4516 108.1198 113.9107 121.0593 120.4777 118.4619 120.9572 119.3913 119.6515 120.7357 119.3576 119.9053 120.0902 119.769 120.1407 120.2817 119.7441 119.974 119.4728 120.2709 120.2563</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="124">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
</list>
<list cmlx:templateRef="lll">
<array dataType="xsd:string" dictRef="g:symbol" size="7">A125 A126 A127 A128 A129 A130 A131</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="7">11 12 7 8 11 12 7</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="7">5 5 6 6 5 5 6</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="7">14 13 9 10 14 13 9</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="7">6 6 5 5 6 6 5</array>
<array dataType="xsd:integer" dictRef="g:atom5" size="7">-1 -1 -1 -1 -2 -2 -2</array>
<scalar dataType="xsd:double" dictRef="g:lll">176.3434</scalar>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="7">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">175.8328</scalar>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">176.0194</scalar>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">175.6101</scalar>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">180.1687</scalar>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">180.6697</scalar>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">180.0478</scalar>
</list>
<list cmlx:templateRef="dihed">
<array dataType="xsd:string" dictRef="g:symbol" size="188">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="188">4 35 2 2 4 4 1 1 1 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 6 12 13 6 11 14 6 6 11 11 14 14 6 12 13 5 8 10 5 7 9 5 8 10 5 7 9 6 6 6 6 6 6 6 6 5 5 5 5 5 5 47 47 5 15 5 5 9 9 9 13 13 13 10 10 10 14 14 14 7 7 7 12 12 12 8 8 8 11 11 11 1 1 1 3 3 3 2 2 2 35 35 35 38 38 38 2 2 2 35 35 35 37 37 37 36 36 36 40 40 40 41 41 41 36 36 36 43 43 43 44 44 44 37 37 37 46 46 46 47 47 47 37 45 46 38 38 38 48 48 48 49 49 49 39 39 42 42 50 50 45 45 53 53 45 45 52 52 51 51 55 55 51 51 57 57 52 52 59 59 53 53 60</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="188">1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 13 13 13 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 35 35 35 35 35 35 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 39 39 39 42 42 42 42 42 42 42 42 42 45 45 45 45 45 45 51 51 51 51 51 51 51 51 52 52 52 52 53 53 53 53 54 54 54 54 56 56 56</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="188">2 2 35 35 35 35 36 36 36 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 7 7 7 8 8 8 9 9 9 10 10 10 17 17 18 18 15 15 16 16 18 18 17 17 15 15 15 15 47 47 16 16 31 31 31 31 31 31 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 42 42 42 42 42 42 42 42 42 45 45 45 45 45 45 45 45 45 47 47 47 45 45 45 45 45 45 45 45 45 51 51 51 51 51 51 52 52 52 52 53 53 53 53 54 54 54 54 56 56 56 56 58 58 58 58 58 58 58</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="188">36 36 3 36 3 36 35 37 38 7 8 9 10 7 8 9 10 7 8 9 10 7 8 9 10 18 18 18 17 17 17 15 47 15 47 15 47 16 16 16 17 17 17 18 18 18 15 15 15 16 16 16 12 23 11 27 13 31 14 19 8 27 7 23 9 31 9 31 39 39 10 19 32 33 34 32 33 34 20 21 22 20 21 22 24 25 26 24 25 26 28 29 30 28 29 30 2 37 38 2 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 45 48 49 45 48 49 45 48 49 42 50 51 42 50 51 42 50 51 13 13 13 39 50 51 39 50 51 39 50 51 52 53 52 53 52 53 54 55 54 55 56 57 56 57 58 59 58 59 58 60 58 60 56 61 56 61 54 61 54</array>
<array dataType="xsd:double" dictRef="cc:dihed" size="188">173.1092 -5.9641 123.6864 5.8604 -55.3387 -173.1647 5.7365 122.832 -109.1097 90.38 0.2237 -89.6678 -179.933 1.683 -88.4733 -178.3648 91.37 -178.9868 90.857 0.9654 -89.2997 -89.7887 -179.945 90.1635 -0.1016 -0.1288 88.4102 -87.4427 -2.5714 -90.9787 85.3605 -1.3632 -131.757 86.9822 -43.4116 -89.3728 140.2334 0.1422 -88.308 87.503 -1.4115 86.2205 -89.4011 -0.4075 -87.8031 88.2178 -0.9289 -88.5688 87.0387 0.0981 87.5105 -88.513 -0.2596 178.6861 0.4437 -178.1423 0.1011 -179.8151 -0.0135 178.7989 -0.1666 178.421 2.2955 -176.6647 1.074 -179.0084 106.5055 -73.577 -122.3595 115.621 -0.1102 -178.9386 -3.1687 117.93 -124.7524 176.9064 -61.9949 55.3227 -101.1864 18.4393 141.0274 77.7465 -162.6279 -40.0397 134.8472 -107.6512 12.5439 -46.1019 71.3998 -168.4052 -141.0476 -18.5802 100.8553 40.229 162.6963 -77.8681 -5.4216 -119.1972 107.8501 -120.3833 125.8411 -7.1115 -177.376 62.1216 -54.978 -78.2208 161.2768 44.1772 55.0671 -65.4353 177.4651 175.7163 -63.9552 52.3921 77.6148 -162.0567 -45.7093 -56.6497 63.6788 -179.9739 -53.5367 -175.72 68.2955 64.7218 -57.4615 -173.4461 -175.4605 62.3562 -53.6283 56.6338 178.9974 -64.2292 -62.1552 60.2084 176.9818 178.8215 -58.8148 57.9585 53.8799 -62.7612 178.4172 175.7531 59.1121 -59.7095 -67.5231 175.8359 57.0142 45.0572 168.4385 -72.7322 -55.4835 61.6016 179.7119 -177.7041 -60.619 57.4914 65.7057 -177.2092 -59.0988 119.5759 -60.8064 -116.6456 62.9721 0.8937 -179.4887 179.5998 -0.4116 -0.0254 179.9632 -179.437 0.9781 0.1905 -179.3944 -0.1378 179.9292 179.8737 -0.0594 -0.1934 179.6369 179.3893 -0.7804 0.1363 -179.8668 -179.9309 0.066 0.0275 -179.9694 -179.8023</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="188">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
</list>
</module>
<scalar dictRef="l103.converged.count">1</scalar>
</module>
</module>
</module>
<module dictRef="cc:calculation" id="calculation">
<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1552413 0.0818146 0.0700992</array>
</module>
</module>
<module cmlx:templateRef="l50X">
<scalar dataType="xsd:integer" dictRef="cc:ncycle">1</scalar>
<scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1842.83845523</scalar>
</module>
<module cmlx:templateRef="l1102">
<list cmlx:templateRef="l1102">
<scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
<scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
</list>
</module>
<module cmlx:templateRef="l1002.minotr">
<list cmlx:templateRef="l1002">
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=11111111111111111111111111111111111111111111111111</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=11111111111</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to electric field.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">with respect to dipole field.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to nuclear coordinates.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu exits because no D1Ps are significant.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">There are   186 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">183 vectors produced by pass  0 Test12= 5.60D-14 1.00D-09 XBig12= 3.93D+02 8.66D+00.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form    72 AO Fock derivatives at one time.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">183 vectors produced by pass  1 Test12= 5.60D-14 1.00D-09 XBig12= 2.40D+02 3.26D+00.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">183 vectors produced by pass  2 Test12= 5.60D-14 1.00D-09 XBig12= 4.80D+00 2.67D-01.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">183 vectors produced by pass  3 Test12= 5.60D-14 1.00D-09 XBig12= 2.34D-02 2.31D-02.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">183 vectors produced by pass  4 Test12= 5.60D-14 1.00D-09 XBig12= 4.96D-05 1.11D-03.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">158 vectors produced by pass  5 Test12= 5.60D-14 1.00D-09 XBig12= 6.25D-08 2.17D-05.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">45 vectors produced by pass  6 Test12= 5.60D-14 1.00D-09 XBig12= 7.23D-11 1.05D-06.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  7 Test12= 5.60D-14 1.00D-09 XBig12= 7.73D-14 2.89D-08.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass  8 Test12= 5.60D-14 1.00D-09 XBig12= 8.02D-17 1.17D-09.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 1.78D-14</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  1122 with   186 vectors.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      312.83 Bohr**3.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">End of Minotr F.D. properties file   721 does not exist.</scalar>
</list>
</module>
</module>
</module>
<module dictRef="cc:finalization" id="finalization">
<propertyList>
<property dictRef="cc:jobtime">
<scalar dataType="xsd:string">PT25743.400S</scalar>
</property>
<property dictRef="cc:jobdatetime.end">
<scalar dataType="xsd:date">2024-11-11T16:13:25.000</scalar>
</property>
<property dictRef="cc:popanal">
<module cmlx:templateRef="l601.popanal">
<array dataType="xsd:double" dictRef="g:alphaocc" size="137">-19.20121 -19.16180 -19.15940 -19.15913 -19.15815 -19.15746 -19.15713 -19.15604 -19.15492 -19.15483 -14.39192 -10.35243 -10.31842 -10.31532 -10.31490 -10.31154 -10.30151 -10.20526 -10.19780 -10.19666 -10.19300 -10.18899 -10.18885 -10.18713 -10.18690 -10.18624 -10.18571 -10.18546 -10.18398 -10.18220 -10.18169 -10.18001 -3.14541 -3.12149 -1.94687 -1.94589 -1.94317 -1.92566 -1.92548 -1.90821 -1.14499 -1.08436 -1.07940 -1.07805 -1.07574 -1.05449 -0.99800 -0.99365 -0.99112 -0.98924 -0.92325 -0.86475 -0.84192 -0.77984 -0.76636 -0.74815 -0.74398 -0.74297 -0.74065 -0.73724 -0.72286 -0.64157 -0.63693 -0.61001 -0.60771 -0.58958 -0.56905 -0.56836 -0.56113 -0.55021 -0.54827 -0.54599 -0.51943 -0.51769 -0.50908 -0.50713 -0.50175 -0.48473 -0.48420 -0.47850 -0.47567 -0.47450 -0.47072 -0.46913 -0.46296 -0.46149 -0.46126 -0.45890 -0.45249 -0.45044 -0.44678 -0.43704 -0.42752 -0.42168 -0.41213 -0.40965 -0.40859 -0.40760 -0.40292 -0.40189 -0.40125 -0.39941 -0.39174 -0.38670 -0.38593 -0.37453 -0.37435 -0.36869 -0.36553 -0.36403 -0.35797 -0.35305 -0.34971 -0.34733 -0.33620 -0.33255 -0.32200 -0.32052 -0.31982 -0.31925 -0.31669 -0.31138 -0.31057 -0.30505 -0.30335 -0.29886 -0.29737 -0.28952 -0.27290 -0.27048 -0.26378 -0.26158 -0.25226 -0.24421 -0.21963 -0.21939 -0.21592</array>
<array dataType="xsd:double" dictRef="g:alphavirt" size="409">-0.08345 -0.05569 -0.03589 -0.00586 -0.00330 0.00474 0.00681 0.01169 0.01589 0.02115 0.02610 0.02960 0.03730 0.03824 0.05651 0.06310 0.07221 0.07827 0.09222 0.10719 0.11411 0.11510 0.11827 0.12673 0.13309 0.13917 0.14427 0.14615 0.14992 0.15121 0.15433 0.15582 0.15998 0.16468 0.16564 0.16756 0.16872 0.17167 0.17700 0.17842 0.17897 0.18222 0.18546 0.18666 0.19352 0.19545 0.19770 0.20921 0.21526 0.21734 0.22885 0.23289 0.23744 0.24293 0.24801 0.25319 0.25485 0.26784 0.27218 0.27346 0.27541 0.28450 0.29176 0.30078 0.30804 0.31350 0.31552 0.32827 0.33582 0.33648 0.34243 0.35780 0.36329 0.38328 0.38699 0.41035 0.41733 0.43006 0.43232 0.43490 0.45409 0.45978 0.47584 0.48770 0.50158 0.50422 0.51922 0.53113 0.53474 0.53687 0.54219 0.54602 0.54842 0.55082 0.55274 0.55583 0.55956 0.56481 0.56522 0.56725 0.57346 0.57557 0.57657 0.58080 0.58392 0.58877 0.59523 0.60078 0.60315 0.60654 0.61093 0.61213 0.61758 0.62237 0.62812 0.63283 0.63606 0.64043 0.64480 0.64891 0.65338 0.66819 0.67392 0.67769 0.68230 0.68770 0.69022 0.70316 0.71035 0.72489 0.73613 0.74011 0.74856 0.75605 0.75805 0.76299 0.77148 0.77531 0.79124 0.80047 0.80866 0.81235 0.81694 0.82212 0.82474 0.82754 0.83915 0.84178 0.84818 0.85127 0.85445 0.85873 0.86052 0.86413 0.86796 0.86985 0.87690 0.88006 0.89142 0.89784 0.90079 0.90453 0.90505 0.90966 0.91755 0.91927 0.92328 0.93165 0.93871 0.94607 0.94695 0.95139 0.95853 0.96243 0.96580 0.96765 0.97880 0.97988 0.99024 0.99487 1.00322 1.00570 1.01760 1.02301 1.03031 1.04431 1.05238 1.05604 1.06199 1.06502 1.07296 1.08081 1.09743 1.10563 1.11067 1.11528 1.12404 1.12752 1.13402 1.15317 1.15977 1.16516 1.17110 1.17502 1.18331 1.19112 1.19651 1.20641 1.21323 1.22332 1.24274 1.24484 1.25971 1.26500 1.28240 1.28982 1.29721 1.30683 1.31243 1.31705 1.32356 1.34707 1.35165 1.36157 1.37548 1.38709 1.38854 1.39702 1.40309 1.41779 1.42363 1.42896 1.43422 1.43694 1.44204 1.45270 1.46199 1.47285 1.47671 1.48858 1.50386 1.51229 1.51365 1.51410 1.52681 1.53893 1.54702 1.56862 1.58142 1.60045 1.62022 1.64881 1.66030 1.66168 1.66691 1.67120 1.67952 1.68369 1.69323 1.70205 1.71423 1.72782 1.74370 1.74621 1.74826 1.74942 1.75565 1.76303 1.76470 1.77416 1.78143 1.78610 1.79205 1.79558 1.80187 1.80873 1.81437 1.82212 1.83153 1.84310 1.85195 1.85253 1.86922 1.87178 1.87812 1.88383 1.88604 1.89591 1.90547 1.92101 1.92847 1.93390 1.93678 1.94144 1.94592 1.94681 1.95309 1.96328 1.96575 1.96859 1.97329 1.97534 1.98572 1.99913 2.00368 2.00484 2.01624 2.02367 2.03760 2.04345 2.04565 2.06562 2.07406 2.07728 2.09721 2.10526 2.12085 2.12297 2.12878 2.13634 2.14069 2.14446 2.15635 2.15969 2.16453 2.16810 2.18069 2.18481 2.18874 2.19994 2.20386 2.21139 2.21690 2.22451 2.22694 2.23981 2.24455 2.26417 2.26670 2.27876 2.29376 2.30768 2.31004 2.31306 2.31759 2.31899 2.35149 2.36855 2.37615 2.40577 2.41940 2.42411 2.42549 2.42836 2.43542 2.44563 2.45141 2.45731 2.46416 2.46897 2.47377 2.49752 2.52261 2.54722 2.57017 2.58732 2.59819 2.64084 2.65740 2.66001 2.66400 2.66599 2.67208 2.67504 2.68310 2.71027 2.71844 2.73241 2.75477 2.76049 2.77982 2.78255 2.78410 2.78833 2.78953 2.80206 2.82394 2.86743 2.92094 2.94505 2.94630 2.95023 2.95680 2.96585 2.97074 2.97689 2.98055 3.00840 3.03142 3.07377 3.08285 3.08492 3.08884 3.09397 3.13348 3.19851 3.41173 6.57072 9.29749</array>
<module cmlx:templateRef="l601.state">
<scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
</module>
<module cmlx:templateRef="mulliken">
<module cmlx:templateRef="l601.mullik">
<scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
<scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
<list cmlx:templateRef="row">
<array dataType="xsd:integer" dictRef="cc:serial" size="61">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</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="61">C O H O Rh Rh O O O O O O O O C C C C C H H H C H H H C H H H C H H H N C C C C H H C H H C H H H H H C C C C H C H C H H H</array>
<array dataType="xsd:double" dictRef="x:charge" size="61">0.751286 -0.464852 0.396043 -0.371911 0.451733 0.528586 -0.495500 -0.492667 -0.496406 -0.499163 -0.510642 -0.505862 -0.507474 -0.492146 0.671671 0.673662 0.676590 0.676458 -0.535774 0.185819 0.184979 0.196596 -0.534135 0.180915 0.195911 0.186457 -0.547795 0.180416 0.190893 0.192875 -0.533906 0.187863 0.185127 0.183535 -0.695118 0.442478 -0.297608 -0.298093 -0.302622 0.150859 0.213123 -0.285740 0.164677 0.152530 -0.177550 0.147964 0.211523 0.154523 0.157788 0.121468 0.178549 -0.193738 -0.204526 -0.126907 0.121802 -0.142989 0.163903 -0.128464 0.128445 0.126255 0.128289</array>
</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
</module>
</module>
</module>
</property>
<property>
<module cmlx:templateRef="l601.mullik">
<scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
<scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
<list cmlx:templateRef="row">
<array dataType="xsd:integer" dictRef="cc:serial" size="34">1 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 23 27 31 35 36 37 38 39 42 45 51 52 53 54 56 58</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="34">C O O Rh Rh O O O O O O O O C C C C C C C C N C C C C C C C C C C C C</array>
<array dataType="xsd:double" dictRef="x:charge" size="34">0.751286 -0.464852 -0.371911 0.451733 0.528586 -0.495500 -0.492667 -0.496406 -0.499163 -0.510642 -0.505862 -0.507474 -0.492146 0.671671 0.673662 0.676590 0.676458 0.031620 0.029149 0.016389 0.022618 -0.299076 0.442478 0.066374 0.019114 0.056865 0.026571 -0.056082 0.178549 -0.071936 -0.040624 0.001539 -0.016734 -0.000174</array>
</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
</module>
</property>
<property>
<module cmlx:templateRef="l601.polariz">
<array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">364.560 -21.042 310.785 -14.716 -11.066 263.148</array>
<array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">531.081 38.142 549.632 -23.375 -15.691 400.875</array>
</module>
</property>
<property dictRef="cc:frequencies">
<module cmlx:templateRef="l716.forcematrix">
<module cmlx:templateRef="lowfreq">
<array cmlx:templateRef="lowfreq" dataType="xsd:double" dictRef="g:1716.lowfreq" size="9">-3.4737 -0.0001 0.0004 0.0005 1.5794 6.4512 13.8282 29.2172 30.7111</array>
</module>
<module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations" id="default">
<array dataType="xsd:integer" dictRef="x:serial" size="177">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</array>
<array dataType="xsd:string" delimiter="|" dictRef="cc:irrep" size="177">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
<array dataType="xsd:double" dictRef="cc:frequency" size="177">13.7837 29.2137 30.7082 32.1617 35.9328 41.8809 48.1551 55.4239 60.5747 64.3824 68.3641 69.0308 76.0412 97.9828 108.6558 113.8370 121.6418 135.7118 138.5267 155.8930 164.1813 170.9969 180.2163 192.2058 208.5506 215.8038 227.7211 234.7303 239.4104 241.9751 245.8305 260.5285 282.6832 285.7827 288.8299 294.2732 300.2932 314.7838 316.5911 328.2335 344.5817 350.2659 372.5369 373.2931 417.0381 420.7842 441.6387 466.5181 495.4917 510.3744 549.3590 572.9895 574.1534 577.7199 589.2590 596.7126 607.7282 621.3462 623.8930 624.3459 634.7896 642.4795 698.6216 699.0578 700.9511 719.1300 720.2219 724.6422 726.9671 777.3389 811.8381 813.6265 846.3331 868.5255 871.9907 896.9731 925.3920 944.0400 951.9087 953.4033 963.5800 965.4608 968.5209 978.2943 990.3331 992.3931 1003.4338 1017.8175 1035.3484 1053.9673 1055.0693 1055.5978 1056.6213 1061.1533 1061.6917 1068.9367 1076.1241 1077.6370 1078.9456 1081.1302 1088.6611 1112.1679 1151.7735 1168.3571 1198.3640 1202.1395 1211.0409 1230.9437 1237.6721 1258.7818 1303.2906 1315.1601 1333.2389 1343.7653 1347.7636 1376.4357 1385.5859 1391.8255 1403.1209 1403.7435 1403.8985 1404.6434 1407.0863 1408.7615 1432.5541 1456.0673 1460.6405 1461.2490 1468.4323 1487.8312 1488.6723 1492.7373 1495.7437 1504.5002 1506.1091 1506.3863 1507.9569 1511.4607 1514.0116 1521.1630 1529.8491 1536.7393 1551.7417 1571.4428 1575.2195 1604.3973 1643.7818 1666.2503 1668.0123 1970.0876 3010.2953 3042.2497 3049.1945 3054.7119 3067.6973 3068.4475 3068.7280 3069.1430 3073.8565 3091.9512 3099.4651 3133.0049 3133.5045 3136.5866 3138.5498 3138.8976 3150.8112 3172.1485 3175.8375 3176.6747 3176.9797 3177.5275 3181.8377 3192.9182 3206.3948 3212.7145 3499.9087</array>
<array dataType="xsd:double" dictRef="cc:redmass" size="177">5.0800 1.0809 1.1491 1.1012 3.7385 5.3222 4.7059 5.5915 2.9607 3.6734 3.6994 6.7920 6.2249 5.0187 9.4304 5.6106 3.9921 4.4748 3.8138 12.4693 7.3158 1.2059 4.0508 4.8722 13.4884 6.9361 6.3388 6.6937 6.8849 6.0668 6.3063 2.8543 5.6337 7.4571 5.6334 4.0304 3.1167 6.7131 8.4433 5.4864 7.1211 5.7881 9.3481 9.4890 2.4580 3.0428 5.6511 3.4242 2.1254 3.7792 3.2675 4.7317 4.7704 4.5188 5.2105 5.3618 2.9134 3.0006 3.0598 3.0397 6.1972 5.4308 5.6838 7.6428 3.9786 7.1317 1.9198 3.6778 7.4214 1.8672 1.5421 2.5036 7.3326 1.2457 3.1129 3.6660 1.4912 1.9613 6.8596 6.5017 5.2606 2.1560 5.3726 1.3435 2.3224 1.8460 1.3090 6.1914 2.2739 1.4950 1.4922 1.4860 1.4905 2.2597 2.7117 2.1755 1.7276 1.7321 1.7347 1.7325 2.1335 1.6967 2.0469 1.4650 2.1627 1.1114 2.0946 1.3921 1.9161 1.3202 2.0210 1.4642 1.6539 1.7221 1.3259 2.1095 1.3391 1.9574 1.4367 1.4511 1.4047 1.3135 1.5327 1.3620 1.4378 3.8631 3.9652 4.0117 3.9455 1.1948 1.2255 1.1992 1.1567 1.0542 1.1306 1.7289 1.1222 1.1449 1.0925 1.0884 1.0982 1.1154 2.0819 4.4343 4.5776 5.9324 5.2530 6.2937 6.2418 12.8096 1.0832 1.0663 1.0638 1.0674 1.0386 1.0363 1.0374 1.0370 1.0669 1.1000 1.1025 1.1008 1.0962 1.0993 1.0985 1.0963 1.0945 1.0867 1.1048 1.1049 1.1060 1.1041 1.0870 1.0917 1.0947 1.0943 1.0767</array>
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