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<property dictRef="cc:date">
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<module dictRef="cc:pubInfo">
<parameterList>
<parameter dictRef="cc:requiredCitation">
<citationList>
  <citation name="Retrievium" />
  <citation name="10.1021/jm300687e" />
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</parameter>
<parameter dictRef="cc:acknowledgements">
<acknowledgementList>
  <acknowledgement name="Compute Canada" />
  <acknowledgement name="NSERC" />
</acknowledgementList>
</parameter>
<parameter dictRef="cc:DOI">
  <scalar dataType="xsd:string">10.1021/jm300687e</scalar>
</parameter>
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</module> <!-- End of cc:pubInfo -->
<module dictRef="cc:jobList">
<module dictRef="cc:job" id="optimization">
<module dictRef="cc:environment">
<parameterList>
<parameter dictRef="cc:program">
  <scalar dataType="xsd:string">Gaussian16</scalar>
</parameter>
<parameter dictRef="cc:programVersion">
  <scalar dataType="xsd:string">RevisionB.01</scalar>
</parameter>
<parameter dictRef="cc:Owner">
  <scalar dataType="xsd:string">PWARBURT</scalar>
</parameter>
</parameterList>
<propertyList>
<property dictRef="cc:runDate">
  <scalar dataType="xsd:runDate">06-Dec-2019</scalar>
</property>
</propertyList>
</module> <!-- End of cc:environment -->
<module id="initialization" dictRef="cc:initialization">
<parameterList>
<parameter dictRef="cc:commandLine">
  <scalar dataType="xsd:string">#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)</scalar>
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<parameter dictRef="cc:title">
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</parameter>
<parameter dictRef="cc:method">
  <scalar dataType="xsd:string">RHF</scalar>
</parameter>
<parameter dictRef="cc:basisSetLabel">
  <scalar dataType="xsd:string">6-31G(d)</scalar>
</parameter>
<parameter dictRef="cc:polarization">
  <scalar dataType="xsd:string">(6D,7F)</scalar>
</parameter>
</parameterList>
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<property dictRef="cc:basiscount">
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<module dictRef="retrievium:chemicalIdentifiers">
<propertyList>
<property dictRef="retrievium:inputSMILES">
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</property>
<property dictRef="retrievium:initialCanonicalSMILES">
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</property>
<property dictRef="retrievium:initialIsomericSMILES">
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</property>
<property dictRef="retrievium:initialStdInChIKey">
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</property>
<property dictRef="retrievium:initialStdInChI">
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</property>
<property dictRef="retrievium:initialInChI">
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</module>
</module> <!-- end of cc:initialization -->
<module id="finalization" dictRef="cc:finalization">
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  <bond atomRefs2="a3 a4" id="a3_a4" order="A" />
  <bond atomRefs2="a3 a8" id="a3_a8" order="A" />
  <bond atomRefs2="a4 a5" id="a4_a5" order="A" />
  <bond atomRefs2="a4 a42" id="a4_a42" order="S" />
  <bond atomRefs2="a5 a6" id="a5_a6" order="A" />
  <bond atomRefs2="a5 a43" id="a5_a43" order="S" />
  <bond atomRefs2="a6 a7" id="a6_a7" order="A" />
  <bond atomRefs2="a9 a6" id="a9_a6" order="S" />
  <bond atomRefs2="a7 a8" id="a7_a8" order="A" />
  <bond atomRefs2="a7 a44" id="a7_a44" order="S" />
  <bond atomRefs2="a8 a45" id="a8_a45" order="S" />
  <bond atomRefs2="a9 a10" id="a9_a10" order="S" />
  <bond atomRefs2="a9 a13" id="a9_a13" order="S" />
  <bond atomRefs2="a11 a10" id="a11_a10" order="A" />
  <bond atomRefs2="a10 a31" id="a10_a31" order="S" />
  <bond atomRefs2="a11 a12" id="a11_a12" order="A" />
  <bond atomRefs2="a12 a13" id="a12_a13" order="A" />
  <bond atomRefs2="a14 a13" id="a14_a13" order="S" />
  <bond atomRefs2="a14 a15" id="a14_a15" order="S" />
  <bond atomRefs2="a16 a15" id="a16_a15" order="S" />
  <bond atomRefs2="a15 a46" id="a15_a46" order="S" />
  <bond atomRefs2="a15 a47" id="a15_a47" order="S" />
  <bond atomRefs2="a17 a16" id="a17_a16" order="D" />
  <bond atomRefs2="a18 a16" id="a18_a16" order="S" />
  <bond atomRefs2="a18 a19" id="a18_a19" order="S" />
  <bond atomRefs2="a18 a48" id="a18_a48" order="S" />
  <bond atomRefs2="a20 a19" id="a20_a19" order="D" />
  <bond atomRefs2="a23 a19" id="a23_a19" order="A" />
  <bond atomRefs2="a20 a21" id="a20_a21" order="A" />
  <bond atomRefs2="a21 a22" id="a21_a22" order="D" />
  <bond atomRefs2="a21 a24" id="a21_a24" order="S" />
  <bond atomRefs2="a23 a22" id="a23_a22" order="S" />
  <bond atomRefs2="a22 a49" id="a22_a49" order="S" />
  <bond atomRefs2="a24 a25" id="a24_a25" order="A" />
  <bond atomRefs2="a24 a29" id="a24_a29" order="A" />
  <bond atomRefs2="a25 a26" id="a25_a26" order="A" />
  <bond atomRefs2="a25 a50" id="a25_a50" order="S" />
  <bond atomRefs2="a26 a27" id="a26_a27" order="A" />
  <bond atomRefs2="a26 a51" id="a26_a51" order="S" />
  <bond atomRefs2="a27 a28" id="a27_a28" order="A" />
  <bond atomRefs2="a27 a30" id="a27_a30" order="S" />
  <bond atomRefs2="a28 a29" id="a28_a29" order="A" />
  <bond atomRefs2="a28 a52" id="a28_a52" order="S" />
  <bond atomRefs2="a29 a53" id="a29_a53" order="S" />
  <bond atomRefs2="a30 a54" id="a30_a54" order="S" />
  <bond atomRefs2="a30 a55" id="a30_a55" order="S" />
  <bond atomRefs2="a30 a56" id="a30_a56" order="S" />
  <bond atomRefs2="a31 a32" id="a31_a32" order="A" />
  <bond atomRefs2="a31 a36" id="a31_a36" order="A" />
  <bond atomRefs2="a32 a33" id="a32_a33" order="A" />
  <bond atomRefs2="a32 a57" id="a32_a57" order="S" />
  <bond atomRefs2="a34 a33" id="a34_a33" order="A" />
  <bond atomRefs2="a33 a58" id="a33_a58" order="S" />
  <bond atomRefs2="a34 a35" id="a34_a35" order="A" />
  <bond atomRefs2="a35 a36" id="a35_a36" order="A" />
  <bond atomRefs2="a35 a59" id="a35_a59" order="S" />
  <bond atomRefs2="a36 a60" id="a36_a60" order="S" />
</bondArray>
</molecule>
<module dictRef="retrievium:chemicalIdentifiers">
<propertyList>
<property dictRef="retrievium:inputSMILES">
  <scalar dataType="xsd:string">CCc1ccc(cc1)n1c(SCC(=O)Nc2scc(n2)c2ccc(cc2)C)nnc1c1ccncc1</scalar>
</property>
<property dictRef="retrievium:finalCanonicalSMILES">
  <scalar dataType="xsd:string">CCc1ccc(cc1)N1[C@H](SCC(=O)Nc2scc(n2)c2ccc(cc2)C)NN[C@@H]1c1ccncc1</scalar>
</property>
<property dictRef="retrievium:finalIsomericSMILES">
  <scalar dataType="xsd:string">CCc1ccc(cc1)N2[C@@H](NN[C@@H]2c3ccncc3)SCC(=O)Nc4scc(n4)c5ccc(C)cc5</scalar>
</property>
<property dictRef="retrievium:finalStdInChIKey">
  <scalar dataType="xsd:string">InChIKey=SNQNPEXCCXZMLH-AHKZPQOWSA-N</scalar>
</property>
<property dictRef="retrievium:finalStdInChI">
  <scalar dataType="xsd:string">InChI=1S/C27H28N6OS2/c1-3-19-6-10-22(11-7-19)33-25(21-12-14-28-15-13-21)31-32-27(33)36-17-24(34)30-26-29-23(16-35-26)20-8-4-18(2)5-9-20/h4-16,25,27,31-32H,3,17H2,1-2H3,(H,29,30,34)/t25-,27+/m0/s1</scalar>
</property>
<property dictRef="retrievium:finalInChI">
  <scalar dataType="xsd:string">InChI=1/C27H28N6OS2/c1-3-19-6-10-22(11-7-19)33-25(21-12-14-28-15-13-21)31-32-27(33)36-17-24(34)30-26-29-23(16-35-26)20-8-4-18(2)5-9-20/h4-16,25,27,31-32H,3,17H2,1-2H3,(H,29,30,34)/t25-,27+/m0/s1/f/h30H</scalar>
</property>
</propertyList>
</module>
<module dictRef="cc:QMEnergies">
<propertyList>
<property dictRef="cc:nucRepulsion">
  <scalar dataType="xsd:double" units="nonSI:hartree">3663.1521352170</scalar>
</property>
<property dictRef="cc:HF">
  <scalar dataType="xsd:double" units="nonSI:hartree">-2233.0089614</scalar>
</property>
</propertyList>
</module> <!-- End of cc:QMEnergies -->
<propertyList>
<property dictRef="cc:electronicstate">
  <scalar dataType="xsd:string">1-A</scalar>
</property>
<property dictRef="cc:spatialExtent">
  <scalar dataType="xsd:double" units="nonSI:bohr2">39090.7412</scalar>
</property>
</propertyList>
<module dictRef="cc:orbitals">
<propertyList>
<property dictRef="cc:numoccOrb">
  <scalar dataType="xsd:integer" units="SI:none">134</scalar>
</property>
<property dictRef="cc:numVirtOrb">
  <scalar dataType="xsd:integer" units="SI:none">462</scalar>
</property>
<property dictRef="cc:numOrbitals">
  <scalar dataType="xsd:integer" units="SI:none">596</scalar>
</property>
<table tableType="columnBased" rows="596" columns="3">
<arrayList>
  <array delimiter="|" dataType="xsd:string" dictRef="cc:occSymmmetry" size="134">|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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:occEigenvalues" units="nonSI:hartree" size="134">-91.98192 -91.97752 -20.56667 -15.65071 -15.63156 -15.58547 -15.58261 -15.56894 -15.56439 -11.38994 -11.35691 -11.33845 -11.31810 -11.30082 -11.29022 -11.27883 -11.27495 -11.27492 -11.27295 -11.26251 -11.26122 -11.26092 -11.25266 -11.25227 -11.25204 -11.24804 -11.24337 -11.24298 -11.23840 -11.23817 -11.23178 -11.22675 -11.22638 -11.22569 -11.22395 -11.22148 -8.99187 -8.98702 -6.67421 -6.67318 -6.67141 -6.66981 -6.66835 -6.66615 -1.43788 -1.42702 -1.32759 -1.27168 -1.26154 -1.25090 -1.17596 -1.16021 -1.15743 -1.10576 -1.08209 -1.07555 -1.06766 -1.05919 -1.04422 -1.04157 -1.01225 -1.00748 -1.00114 -0.95549 -0.92304 -0.90432 -0.89180 -0.87092 -0.86434 -0.86014 -0.83497 -0.82940 -0.82049 -0.80763 -0.78971 -0.78552 -0.76372 -0.75233 -0.71709 -0.70675 -0.70465 -0.69163 -0.67488 -0.67372 -0.67048 -0.66774 -0.66118 -0.64180 -0.63762 -0.63223 -0.63118 -0.62758 -0.61593 -0.61060 -0.60664 -0.60347 -0.59819 -0.58789 -0.58390 -0.58250 -0.57672 -0.57024 -0.56553 -0.55381 -0.55006 -0.54723 -0.53963 -0.52771 -0.52649 -0.51779 -0.51670 -0.50550 -0.49938 -0.49643 -0.49554 -0.48612 -0.48281 -0.47316 -0.46354 -0.44982 -0.44545 -0.43580 -0.43490 -0.43125 -0.41773 -0.39008 -0.38879 -0.36086 -0.35294 -0.35212 -0.34514 -0.33185 -0.32321 -0.28677</array>
  <array delimiter="|" dataType="xsd:string" dictRef="cc:virtSymmmetry" size="462">|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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:virtEigenvalues" units="nonSI:hartree" size="462">0.09105 0.10727 0.11264 0.11474 0.13688 0.13743 0.15096 0.17227 0.18740 0.19151 0.20467 0.21823 0.22550 0.22972 0.24174 0.24361 0.24581 0.25243 0.25311 0.25824 0.26196 0.26538 0.27971 0.28507 0.28648 0.28989 0.29716 0.29996 0.30119 0.31345 0.31489 0.32249 0.32272 0.32399 0.32696 0.32958 0.33531 0.33830 0.34196 0.35353 0.35911 0.36040 0.36876 0.37804 0.38731 0.39353 0.40326 0.40623 0.41590 0.41816 0.43568 0.43823 0.44751 0.45241 0.47311 0.47935 0.47967 0.48441 0.48901 0.49226 0.50755 0.50847 0.51032 0.51633 0.52357 0.53290 0.53461 0.53541 0.54233 0.54584 0.55126 0.56315 0.58153 0.59908 0.60639 0.62551 0.63824 0.64688 0.66327 0.67684 0.68149 0.68410 0.68771 0.69520 0.69983 0.70236 0.71049 0.71796 0.72751 0.72834 0.73230 0.73791 0.74061 0.75049 0.75450 0.75749 0.76119 0.76702 0.77381 0.78011 0.78426 0.78732 0.79040 0.79254 0.79942 0.79998 0.80314 0.80751 0.81133 0.81607 0.82053 0.82571 0.82901 0.83093 0.83445 0.83702 0.83767 0.84301 0.84856 0.85576 0.85708 0.86670 0.87417 0.87828 0.89343 0.89657 0.90715 0.91129 0.91740 0.92128 0.92875 0.93072 0.93875 0.94932 0.95353 0.95596 0.95746 0.96712 0.97393 0.97906 0.98152 0.98917 1.00103 1.00461 1.00940 1.01590 1.01997 1.02801 1.03047 1.04460 1.04494 1.05276 1.05690 1.06535 1.06709 1.07792 1.08295 1.08555 1.09121 1.09292 1.09367 1.09560 1.10407 1.10830 1.10918 1.11226 1.11855 1.12090 1.12459 1.12650 1.13232 1.13235 1.14026 1.14504 1.14938 1.15195 1.15375 1.15879 1.16195 1.16282 1.16482 1.16778 1.16959 1.17880 1.18661 1.18997 1.19228 1.19272 1.19577 1.20528 1.21456 1.21786 1.22313 1.22899 1.23993 1.24065 1.24318 1.24628 1.25434 1.25774 1.27242 1.27937 1.28712 1.29157 1.29378 1.29936 1.30481 1.31167 1.31724 1.33407 1.34036 1.34520 1.35294 1.37190 1.37501 1.38565 1.39247 1.39644 1.41099 1.41760 1.42693 1.43253 1.44416 1.44922 1.46083 1.46698 1.47101 1.47855 1.48951 1.49641 1.50388 1.50776 1.51795 1.53269 1.54695 1.55547 1.57653 1.57958 1.60002 1.61969 1.62600 1.63435 1.64104 1.65393 1.65845 1.65961 1.67053 1.68019 1.68963 1.69177 1.69829 1.70613 1.70970 1.72696 1.73127 1.73935 1.74218 1.74284 1.74617 1.75520 1.76316 1.76872 1.76972 1.77396 1.77817 1.78283 1.78921 1.79608 1.80330 1.80665 1.80936 1.83283 1.83826 1.87714 1.91292 1.93563 1.95021 1.96410 1.97458 1.98895 1.99839 2.02087 2.02405 2.03921 2.04049 2.05287 2.07778 2.09258 2.09435 2.10627 2.10711 2.11031 2.11288 2.11879 2.12664 2.13260 2.13587 2.14812 2.16909 2.17910 2.18774 2.19511 2.19816 2.21134 2.21629 2.22406 2.22566 2.24423 2.24571 2.26611 2.27289 2.28494 2.30081 2.31442 2.32036 2.32256 2.33300 2.34191 2.35613 2.36469 2.37948 2.38475 2.38887 2.39268 2.39394 2.40359 2.42136 2.43469 2.44036 2.44792 2.44947 2.44961 2.45728 2.46409 2.48253 2.50367 2.51103 2.51489 2.51960 2.52115 2.52878 2.54013 2.55251 2.55796 2.56610 2.57888 2.59288 2.59802 2.60509 2.61644 2.63190 2.63488 2.63612 2.64264 2.64777 2.65711 2.66169 2.66292 2.66447 2.67405 2.68053 2.68478 2.70454 2.71066 2.71974 2.72761 2.73014 2.73556 2.74383 2.75851 2.76373 2.76957 2.77947 2.83247 2.83850 2.85732 2.88907 2.89120 2.90303 2.91615 2.94376 2.94750 2.95201 2.95612 2.97052 2.97336 2.98231 3.01799 3.02197 3.02622 3.02852 3.03474 3.04487 3.04715 3.05806 3.06511 3.07284 3.10308 3.10427 3.14321 3.14908 3.15450 3.16097 3.17794 3.19221 3.21801 3.21948 3.23679 3.24019 3.25808 3.27748 3.29313 3.31721 3.37576 3.38661 3.41552 3.43682 3.49804 3.52834 3.55947 3.60755 3.64190 3.67401 3.80839 3.84805 3.85678 4.21507 4.32962 4.37015 4.46079 4.46501 4.48778 4.51577 4.52726 4.53764 4.54376 4.54891 4.55064 4.55453 4.58008 4.59118 4.59652 4.60596 4.63795 4.64443 4.65865 4.67324 4.73186 4.74072 4.75304 4.75971 4.77089 4.78621 4.80442 4.84883 4.88121 4.92046 4.93589 4.96206 5.12033 5.18178 5.18818</array>
</arrayList>
</table>
<property dictRef="cc:HOMO-LUMO">
  <scalar dataType="xsd:double" units="nonSI:eV">10.28092</scalar>
</property>
</propertyList>
</module> <!-- End of cc:orbitals -->
<module dictRef="cc:moments">
<propertyList>
<property dictRef="cc:dipoleMomentVector">
  <array dataType="xsd:double" units="nonSI:debye" size="3">-0.5694 3.1395 -0.4115</array>
</property>
<property dictRef="cc:dipoleMomentTotal">
  <scalar dataType="xsd:double" units="nonSI:debye">3.2172</scalar>
</property>
<property dictRef="cc:quadrupoleMoment">
<table tableType="columnBased" rows="6" columns="2">
<arrayList>
  <array dataType="xsd:string" dictRef="cc:coordinateLabel" delimiter="|" size="6">|XX|YY|ZZ|XY|XZ|YZ|</array>
  <array dataType="xsd:double" units="nonSI:debye.angstroms" size="6">-198.8355 -226.1153 -220.1209 -30.1061 2.1643 7.3503</array>
</arrayList>
</table>
</property>
<property dictRef="cc:tracelessQuadrupoleMoment">
<table tableType="columnBased" rows="6" columns="2">
<arrayList>
  <array dataType="xsd:string" dictRef="cc:coordinateLabel" delimiter="|" size="6">|XX|YY|ZZ|XY|XZ|YZ|</array>
  <array dataType="xsd:double" units="nonSI:debye.angstroms" size="6">16.1884 -11.0914 -5.0970 -30.1061 2.1643 7.3503</array>
</arrayList>
</table>
</property>
<property dictRef="cc:octapole_Moment">
<table tableType="columnBased" rows="10" columns="2">
<arrayList>
  <array dataType="xsd:string" dictRef="cc:coordinateLabel" delimiter="|" size="10">|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|</array>
  <array dataType="xsd:double" units="nonSI:debye.angstroms2" size="10">415.2631 63.7122 0.3083 49.1390 237.1205 7.3268 -62.2539 5.6647 -26.9068 -4.3037</array>
</arrayList>
</table>
</property>
<property dictRef="cc:hexadecapole_Moment">
<table tableType="columnBased" rows="15" columns="2">
<arrayList>
  <array dataType="xsd:string" dictRef="cc:hexadecapole_Moment" delimiter="|" size="15">|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|</array>
  <array dataType="xsd:double" units="nonSI:debye.angstroms3" size="15">-45340.2399 -6622.1998 -609.2541 -1885.5029 133.8239 -342.6609 165.6822 24.1115 9.1685 -8683.7942 -8059.0656 -1214.7828 282.2876 121.6931 -36.2906</array>
</arrayList>
</table>
</property>
</propertyList>
</module> <!-- End of cc:moments -->
</module> <!-- End of cc:finalization -->
</module> <!-- End of cc:job -->
<module dictRef="cc:job" id="frequencies">
<module id="finalization" dictRef="cc:finalization">
<module dictRef="cc:frequencyAnalysis">
<propertyList>
<property dictRef="cc:numImaginaryFrequencies">
  <scalar dataType="xsd:integer" units="SI:none">0</scalar>
</property>
<property dictRef="cc:forceConstantMatrix">
<matrix rows="180" columns="180" matrixType="squareSymmetricLT" dataType="xsd:double" units="nonSI:hartree.bohr-2" delimiter="|">
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</matrix>
</property>
<property dictRef="cc:molmass">
  <scalar dataType="xsd:double" units="nonSI:amu">512.14530</scalar>
</property>
<property dictRef="cc:frequencies">
<table tableType="columnBased" rows="174" columns="9">
<arrayList>
  <array dataType="xsd:integer" dictRef="x:serial" units="SI:none" size="174">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</array>
  <array delimiter="|" dataType="xsd:string" dictRef="cc:irrep" size="174">|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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" units="SI:cm-1" size="174">6.7473 8.0948 15.5813 17.6932 26.5321 27.9185 35.0554 39.7338 48.2529 55.9595 57.3111 61.6630 76.6722 92.1260 99.6249 106.7593 111.9293 121.0821 130.2729 182.3307 199.7251 216.7119 227.2809 238.7034 260.3302 280.7888 302.6150 309.7488 330.6773 339.2496 359.0980 366.1025 384.6697 392.1785 403.5043 440.9490 454.6977 456.1323 463.2623 490.3221 500.1569 547.6635 556.7549 567.5596 575.0036 597.0627 619.6938 648.6470 662.7143 675.7509 676.9030 679.0086 700.9490 704.1037 734.4373 748.0601 760.3900 765.7364 778.7678 794.6832 804.5622 817.4270 825.7855 835.2075 854.5097 854.5628 857.2208 859.2573 897.0256 917.1214 937.0258 942.5985 950.4009 953.8222 954.8349 988.9823 994.7246 1019.6919 1040.9426 1076.0296 1081.2685 1085.5942 1091.7507 1092.7163 1094.6489 1100.6787 1102.8850 1103.2967 1104.8580 1117.8275 1129.7399 1135.2104 1154.0743 1173.1341 1174.1904 1179.8786 1183.5038 1185.1860 1195.2782 1196.6036 1205.1292 1240.5790 1270.3702 1277.9132 1294.7348 1301.4944 1304.2556 1304.9647 1313.0106 1321.8753 1329.5306 1348.2752 1353.5313 1399.4776 1410.5615 1421.6274 1445.1763 1462.0902 1471.5238 1474.8124 1485.6389 1490.1797 1496.0153 1553.3186 1562.7162 1566.3653 1569.7378 1577.1997 1577.6566 1597.9895 1631.6812 1635.6817 1639.7666 1640.2807 1643.8297 1654.5566 1673.2590 1677.0901 1686.3634 1698.0876 1736.7702 1739.9517 1757.5535 1773.2211 1779.2632 1784.0501 1819.2203 1822.0887 1825.8297 1983.1553 3202.3709 3206.2496 3215.4413 3246.0351 3253.6936 3266.3498 3273.1218 3279.7272 3280.9602 3317.7922 3349.0255 3358.1437 3365.4211 3365.4372 3370.5512 3375.0206 3378.0090 3389.0554 3391.1477 3407.4191 3419.2709 3420.6180 3458.3704 3852.8809</array>
  <array dataType="xsd:double" dictRef="cc:redmass" units="nonSI:dalton" size="174">6.3313 1.0347 5.3440 5.6687 3.7847 4.6898 3.7703 3.3355 5.5093 7.1104 3.9713 6.0092 6.7905 6.3252 5.0994 3.6133 7.3451 5.4310 5.5789 5.6285 5.2913 4.1837 4.9927 1.3941 7.2631 4.8308 6.8043 5.6630 5.2456 7.8602 2.7993 5.0041 6.6508 4.0397 5.7233 2.6885 4.7171 2.9499 2.9736 5.5090 5.4977 8.8204 2.8787 4.4815 1.8850 3.9414 6.4537 2.0884 6.6630 2.6472 3.3884 4.4976 6.9138 6.9879 6.9824 8.2795 5.0240 6.3552 11.1879 2.3275 6.1950 5.5138 4.1699 3.3933 1.9861 1.5540 2.7666 2.3625 5.5194 4.0073 1.7077 1.5451 1.2648 1.2724 1.5908 1.2500 6.9663 1.9234 2.3953 4.5588 4.3228 1.3808 1.5851 1.6507 6.7150 1.4788 1.3656 1.3686 4.5444 2.9024 1.4481 2.8727 1.6806 1.5321 2.7179 3.7345 2.5210 1.8669 2.6193 1.8243 1.8958 3.1678 4.7287 2.1067 2.4582 1.2264 1.7570 1.3637 1.1454 2.3730 3.6809 1.8022 1.2519 1.2729 5.3275 4.8238 2.2235 1.5521 1.6631 1.7335 2.0181 2.0876 1.5002 3.2795 1.2356 1.3714 2.1495 2.5664 2.5904 1.1085 1.0450 1.0518 1.1188 1.0412 2.8164 1.0961 6.1915 2.9776 2.5843 2.7600 7.3354 5.2588 4.3075 6.3947 7.6166 6.3183 5.5904 5.6449 5.5560 10.5547 1.0378 1.0361 1.0610 1.1052 1.1024 1.0597 1.1032 1.1046 1.1019 1.1067 1.0895 1.0909 1.0904 1.0903 1.0905 1.0923 1.0944 1.0958 1.0962 1.0934 1.0951 1.0951 1.0958 1.0788</array>
  <array dataType="xsd:double" dictRef="cc:forceconst" units="nonSI:mdyn.Angstrom-1" size="174">0.0002 0.0000 0.0008 0.0010 0.0016 0.0022 0.0027 0.0031 0.0076 0.0131 0.0077 0.0135 0.0235 0.0316 0.0298 0.0243 0.0542 0.0469 0.0558 0.1102 0.1244 0.1158 0.1520 0.0468 0.2900 0.2244 0.3671 0.3201 0.3379 0.5330 0.2127 0.3952 0.5798 0.3661 0.5490 0.3080 0.5746 0.3616 0.3760 0.7804 0.8103 1.5587 0.5258 0.8505 0.3672 0.8278 1.4602 0.5177 1.7241 0.7122 0.9147 1.2218 2.0014 2.0411 2.2190 2.7298 1.7115 2.1955 3.9977 0.8660 2.3627 2.1707 1.6754 1.3946 0.8544 0.6686 1.1978 1.0277 2.6167 1.9859 0.8834 0.8088 0.6731 0.6821 0.8545 0.7203 4.0612 1.1783 1.5292 3.1099 2.9777 0.9588 1.1131 1.1613 4.7408 1.0555 0.9786 0.9815 3.2684 2.1368 1.0889 2.1812 1.3188 1.2423 2.2078 3.0631 2.0805 1.5450 2.2049 1.5390 1.6222 2.8725 4.4963 2.0270 2.4279 1.2239 1.7610 1.3683 1.1635 2.4431 3.8335 1.9303 1.3513 1.4689 6.2454 5.7439 2.7361 1.9549 2.1218 2.2215 2.6244 2.7313 1.9781 4.6620 1.7778 1.9825 3.1206 3.7614 3.7988 1.6677 1.6392 1.6580 1.7724 1.6504 4.4839 1.7680 10.2134 4.9344 4.3300 4.6890 13.0364 9.3802 7.8396 11.8466 14.2066 11.8486 10.9009 11.0420 10.9127 24.4574 6.2708 6.2754 6.4630 6.8612 6.8761 6.6612 6.9635 7.0005 6.9888 7.1778 7.1998 7.2484 7.2763 7.2756 7.2992 7.3309 7.3580 7.4156 7.4271 7.4798 7.5431 7.5493 7.7219 9.4355</array>
  <array dataType="xsd:double" dictRef="cc:irintensity" units="nonSI:km.mol-1" size="174">0.4150 0.0550 0.0817 0.5118 0.0667 0.0368 0.0396 0.1543 0.8484 0.0994 0.1250 1.1507 0.6934 2.4861 1.1588 7.5058 5.0435 3.8113 2.6569 7.3106 1.7044 5.3391 9.7583 0.2620 4.7939 2.4519 2.2610 1.3949 1.0825 5.2366 1.1190 3.2795 3.6470 2.8505 1.4179 0.0132 1.0641 0.1003 0.0049 3.3144 0.8690 11.4565 1.0970 4.9883 59.0223 6.2924 4.4723 0.2492 3.1479 54.7407 24.6236 55.5526 0.8898 2.1789 1.7668 8.8399 11.2744 9.8002 0.5099 2.1025 18.1437 45.4200 0.8206 5.7353 9.5737 6.8256 28.4638 42.4730 5.5225 15.6517 17.6531 29.7141 1.2320 2.5302 40.3544 0.7918 12.1719 8.0533 1.9302 10.0865 3.8238 0.9275 0.9858 0.3923 7.2262 1.7373 0.7266 0.3730 16.2648 7.5751 0.3499 2.0264 1.6354 3.3089 13.3968 6.3968 53.1875 10.4547 0.3358 1.6032 6.4143 8.5777 12.8097 241.7081 1.7117 1.7710 1.7410 1.9232 10.4477 2.3533 4.4209 9.4804 3.9491 3.0043 68.3256 170.7147 199.8092 3.7904 4.3825 61.3685 45.2266 143.1818 6.3829 70.0798 1.4998 11.6308 15.5171 76.6008 9.9969 16.6463 4.3571 0.7332 20.6421 7.3431 89.3960 1.9073 196.7311 45.4358 13.2533 120.5210 61.9613 46.2957 690.0926 0.4241 26.1973 218.1703 1.8202 62.0975 2.2675 165.3732 51.6266 38.6447 31.8059 6.1341 30.9759 18.3052 64.0718 46.6797 24.6102 0.0261 23.6486 29.3545 11.9768 14.9331 32.6821 31.3139 17.2842 8.8630 2.5773 5.5104 5.7579 3.8329 4.0663 62.9544</array>
  <array dataType="xsd:double" dictRef="cc:ramanActive" units="nonSI:Angstrom4.amu-1" size="174">0.6357 0.3364 5.2603 0.5453 1.1310 7.5646 1.5003 5.1645 1.4862 1.2822 7.4106 1.2135 1.4284 0.2752 0.2440 0.4742 0.8703 0.4100 0.3054 1.3822 0.4130 2.0499 1.0616 0.7461 2.4277 2.5690 2.7050 0.8532 1.7075 1.0734 0.4474 5.1644 1.1448 0.5002 4.0524 0.5073 1.9189 0.3148 0.3609 2.0540 1.0889 4.3989 1.2442 0.8547 0.9423 2.0462 0.1603 0.6924 15.6728 2.0947 3.0026 0.5267 4.9099 6.9230 7.6388 8.1763 2.1923 3.1433 1.1223 1.8351 1.0067 14.9314 3.8275 1.0396 12.4782 5.7658 15.8641 3.1748 68.9453 2.8825 2.5292 0.8422 2.3998 2.9364 0.7294 2.6297 5.8370 1.5743 10.3295 12.4339 0.3894 3.9956 3.9342 7.9762 42.2838 3.2851 1.5054 0.3915 4.3836 1.1350 1.4680 4.3558 1.5179 0.0059 22.2124 33.1468 2.6710 2.7770 24.3805 1.8062 5.0697 16.6913 19.9293 1.7013 15.9920 2.1122 3.0577 8.6571 20.1371 7.7156 22.5642 61.5739 6.5645 8.3363 6.8807 11.2531 37.1397 3.6377 3.6052 34.5455 0.9002 33.8560 11.8558 47.1040 3.4862 11.6362 33.2819 60.8724 1.0608 5.2295 23.7043 30.6978 39.6560 22.3349 70.7670 0.9751 116.2329 60.2099 6.0198 2.4333 165.3274 192.7861 76.6154 7.1321 43.0378 56.9588 78.1245 257.8973 503.3857 28.2361 233.4973 92.9020 128.8702 95.8900 123.8508 57.4189 153.6291 12.6531 69.3574 31.7289 92.8483 92.1798 71.3930 52.9768 116.9602 152.0091 75.9619 30.3063 137.7351 78.3583 35.6299 103.2027 76.6027 52.1147</array>
  <array dataType="xsd:double" dictRef="cc:depolarP" units="nonSI:amu" size="174">0.7494 0.7499 0.7498 0.7498 0.7497 0.7367 0.7499 0.6852 0.7293 0.7203 0.7350 0.7211 0.5959 0.6300 0.7452 0.4012 0.1567 0.5014 0.4205 0.4650 0.6256 0.4114 0.5790 0.5784 0.6298 0.6207 0.7183 0.7277 0.2379 0.5345 0.6518 0.6649 0.4369 0.5919 0.4237 0.4734 0.2552 0.6166 0.2114 0.7295 0.3863 0.6953 0.6885 0.2163 0.7471 0.7351 0.5859 0.6523 0.4816 0.7360 0.6436 0.6905 0.7469 0.7092 0.7448 0.3564 0.6417 0.7468 0.6865 0.4696 0.5264 0.1821 0.3624 0.7403 0.0917 0.0823 0.2486 0.7455 0.1677 0.6567 0.4053 0.7348 0.7497 0.6250 0.1290 0.4660 0.1347 0.7483 0.7270 0.3211 0.7491 0.7450 0.5895 0.6258 0.1491 0.3258 0.6469 0.7181 0.6536 0.2685 0.7486 0.4173 0.5990 0.7458 0.7162 0.1383 0.4253 0.1623 0.3623 0.3156 0.7490 0.7262 0.6795 0.5815 0.1721 0.4062 0.7492 0.7498 0.1622 0.1213 0.1829 0.2618 0.2150 0.7431 0.5980 0.6637 0.6986 0.6590 0.7207 0.5290 0.6091 0.4941 0.4296 0.0858 0.6092 0.4812 0.4294 0.1562 0.2287 0.7454 0.7498 0.7073 0.5131 0.7499 0.2303 0.2139 0.3366 0.3981 0.3171 0.3225 0.2325 0.2243 0.3467 0.5557 0.2712 0.3733 0.5998 0.3606 0.3876 0.2363 0.0604 0.0767 0.0885 0.7499 0.7500 0.0205 0.5550 0.7475 0.7476 0.7475 0.4376 0.3792 0.6224 0.3482 0.6281 0.1894 0.1641 0.2289 0.1699 0.2038 0.2333 0.1729 0.3680 0.1433</array>
  <array dataType="xsd:double" dictRef="cc:depolarU" units="nonSI:amu" size="174">0.8568 0.8571 0.8570 0.8570 0.8570 0.8484 0.8571 0.8132 0.8434 0.8374 0.8473 0.8380 0.7468 0.7730 0.8540 0.5726 0.2710 0.6679 0.5920 0.6348 0.7697 0.5829 0.7334 0.7329 0.7729 0.7659 0.8361 0.8424 0.3844 0.6966 0.7892 0.7987 0.6081 0.7436 0.5952 0.6426 0.4067 0.7628 0.3490 0.8436 0.5573 0.8203 0.8155 0.3557 0.8552 0.8474 0.7389 0.7895 0.6501 0.8479 0.7832 0.8169 0.8551 0.8299 0.8538 0.5255 0.7817 0.8550 0.8141 0.6391 0.6897 0.3081 0.5320 0.8507 0.1680 0.1521 0.3982 0.8542 0.2873 0.7928 0.5768 0.8471 0.8570 0.7692 0.2285 0.6358 0.2374 0.8560 0.8419 0.4861 0.8565 0.8539 0.7418 0.7698 0.2595 0.4914 0.7856 0.8359 0.7905 0.4233 0.8563 0.5889 0.7492 0.8544 0.8346 0.2430 0.5968 0.2793 0.5319 0.4798 0.8565 0.8414 0.8092 0.7354 0.2937 0.5778 0.8566 0.8570 0.2791 0.2163 0.3093 0.4150 0.3540 0.8526 0.7484 0.7979 0.8226 0.7945 0.8377 0.6920 0.7571 0.6614 0.6010 0.1580 0.7571 0.6497 0.6008 0.2702 0.3723 0.8542 0.8570 0.8286 0.6782 0.8571 0.3744 0.3524 0.5037 0.5695 0.4815 0.4877 0.3773 0.3664 0.5149 0.7144 0.4267 0.5437 0.7498 0.5301 0.5587 0.3822 0.1139 0.1425 0.1627 0.8571 0.8571 0.0401 0.7138 0.8555 0.8556 0.8555 0.6088 0.5499 0.7672 0.5166 0.7716 0.3184 0.2819 0.3725 0.2904 0.3386 0.3783 0.2949 0.5380 0.2506</array>
</arrayList>
</table>
</property>
</propertyList>
</module> <!-- End of cc:frequencyAnalysis -->
<module dictRef="cc:thermochemistry">
<parameterList>
<parameter dictRef="cc:temperature">
  <scalar dataType="xsd:double" units="SI:K">298.150</scalar>
</parameter>
<parameter dictRef="cc:pressure">
  <scalar dataType="xsd:double" units="nonSI:atm">1.00000</scalar>
</parameter>
<parameter dictRef="cc:isotopes" cmlx:templateRef="mass">
<table tableType="columnBased" rows="60" columns="3">
<arrayList>
  <array dataType="xsd:integer" dictRef="cc:serial" units="SI:none" size="60">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</array>
  <array dataType="xsd:integer" dictRef="g:elementType" units="SI:none" size="60">6 6 6 6 6 6 6 6 7 6 7 7 6 16 6 6 8 7 6 7 6 6 16 6 6 6 6 6 6 6 6 6 6 7 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
  <array dataType="xsd:double" dictRef="cc:atomicmass" units="nonSI:dalton" size="60">12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 14.00307 14.00307 12.00000 31.97207 12.00000 12.00000 15.99491 14.00307 12.00000 14.00307 12.00000 12.00000 31.97207 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
</arrayList>
</table>
</parameter>
</parameterList>
<module dictRef="cc:momentsofInertia">
<propertyList>
<property dictRef="cc:eigenvalues">
  <array dataType="xsd:double" units="nonSI:a.u." size="3">9144.4111 63103.1956 71288.8836</array>
</property>
<property dictRef="cc:eigenvectors">
  <matrix rows="3" columns="3" dataType="xsd:double">0.99992 -0.01234 0.00041 0.01234 0.99992 0.00099 -0.00042 -0.00099 1.00000</matrix>
</property>
</propertyList>
</module> <!-- End of cc:momentsofInertia -->
<propertyList>
<property dictRef="cc:RotSymNum">
  <scalar dataType="xsd:integer" units="SI:none">1</scalar>
</property>
<property dictRef="cc:rotationalTemperatures">
  <array dataType="xsd:double" units="SI:K" size="3">0.00947 0.00137 0.00121</array>
</property>
<property dictRef="cc:rotationalConstants">
  <array dataType="xsd:double" units="SI:GHz" size="3">0.19736 0.02860 0.02532</array>
</property>
<property dictRef="cc:vibrationalTemperatures">
  <array dataType="xsd:double" units="SI:K" size="174">9.71 11.65 22.42 25.46 38.17 40.17 50.44 57.17 69.43 80.51 82.46 88.72 110.31 132.55 143.34 153.60 161.04 174.21 187.43 262.33 287.36 311.80 327.01 343.44 374.56 403.99 435.40 445.66 475.77 488.10 516.66 526.74 553.45 564.26 580.55 634.43 654.21 656.27 666.53 705.46 719.61 787.97 801.05 816.59 827.30 859.04 891.60 933.26 953.50 972.25 973.91 976.94 1008.51 1013.05 1056.69 1076.29 1094.03 1101.72 1120.47 1143.37 1157.59 1176.10 1188.12 1201.68 1229.45 1229.53 1233.35 1236.28 1290.62 1319.53 1348.17 1356.19 1367.41 1372.34 1373.79 1422.92 1431.19 1467.11 1497.68 1548.17 1555.70 1561.93 1570.79 1572.18 1574.96 1583.63 1586.81 1587.40 1589.64 1608.30 1625.44 1633.31 1660.46 1687.88 1689.40 1697.58 1702.80 1705.22 1719.74 1721.65 1733.91 1784.92 1827.78 1838.63 1862.83 1872.56 1876.53 1877.55 1889.13 1901.88 1912.90 1939.87 1947.43 2013.54 2029.48 2045.40 2079.29 2103.62 2117.19 2121.93 2137.50 2144.04 2152.43 2234.88 2248.40 2253.65 2258.50 2269.24 2269.90 2299.15 2347.63 2353.38 2359.26 2360.00 2365.10 2380.54 2407.45 2412.96 2426.30 2443.17 2498.82 2503.40 2528.73 2551.27 2559.96 2566.85 2617.45 2621.58 2626.96 2853.32 4607.50 4613.08 4626.30 4670.32 4681.34 4699.55 4709.29 4718.80 4720.57 4773.56 4818.50 4831.62 4842.09 4842.11 4849.47 4855.90 4860.20 4876.09 4879.11 4902.52 4919.57 4921.51 4975.82 5543.44</array>
</property>
<property dictRef="cc:Energy_ZPVE">
  <scalar dataType="xsd:double" units="nonSI:hartree">0.501351</scalar>
</property>
<property dictRef="cc:thermalCorrectionToEnergy">
  <scalar dataType="xsd:double" units="nonSI:hartree">0.532244</scalar>
</property>
<property dictRef="cc:thermalCorrectionToEnthalpy">
  <scalar dataType="xsd:double" units="nonSI:hartree">0.533189</scalar>
</property>
<property dictRef="cc:thermalCorrectionToGibbsEnergy">
  <scalar dataType="xsd:double" units="nonSI:hartree">0.429086</scalar>
</property>
<property dictRef="cc:Energy_0K">
  <scalar dataType="xsd:double" units="nonSI:hartree">-2232.507610</scalar>
</property>
<property dictRef="cc:Energy_T">
  <scalar dataType="xsd:double" units="nonSI:hartree">-2232.476717</scalar>
</property>
<property dictRef="cc:Enthalpy_T">
  <scalar dataType="xsd:double" units="nonSI:hartree">-2232.475773</scalar>
</property>
<property dictRef="cc:GibbsEnergy_T">
  <scalar dataType="xsd:double" units="nonSI:hartree">-2232.579876</scalar>
</property>
<property dictRef="cc:Entropy_T">
  <scalar dataType="xsd:double" units="nonSI:hartree.K-1">3.491632D-04</scalar>
</property>
</propertyList>
</module> <!-- End of cc:thermochemistry -->
</module> <!-- End of cc:finalization -->
</module> <!-- End of cc:job -->
<module dictRef="cc:job" id="retrievium">
<module dictRef="cc:environment">
<parameterList>
<parameter dictRef="cc:program">
  <scalar dataType="xsd:string">MUNgauss</scalar>
</parameter>
<parameter dictRef="cc:programVersion">
  <scalar dataType="xsd:string">RevisionA2.0</scalar>
</parameter>
<parameter dictRef="cc:Owner">
  <scalar dataType="xsd:string">retrievium</scalar>
</parameter>
</parameterList>
<propertyList>
<property dictRef="cc:runDate">
  <scalar dataType="xsd:runDate">15-Feb-2020</scalar>
</property>
</propertyList>
</module> <!-- End of cc:environment -->
<module id="initialization" dictRef="cc:initialization">
<parameterList>
<parameter dictRef="cc:title">
  <scalar dataType="xsd:string" cmlx:templateRef="title">DUDE CCc1ccc(cc1)n2c(nnc2SCC(=O)Nc3nc(cs3)c4ccc(cc4)C)c5ccncc5 C03318826</scalar>
</parameter>
<parameter dictRef="cc:method">
  <scalar dataType="xsd:string">RHF</scalar>
</parameter>
<parameter dictRef="cc:basisSetLabel">
  <scalar dataType="xsd:string">6-31G(d)</scalar>
</parameter>
<parameter dictRef="cc:polarization">
  <scalar dataType="xsd:string">(6D,10F)</scalar>
</parameter>
</parameterList>
<formula formalCharge="0" concise="C 27 H 24 N 6 O 1 S 2" />
</module> <!-- end of cc:initialization -->
<module id="finalization" dictRef="cc:finalization">
<molecule id="final" cmlx:templateRef="atom" orientation="input" spinMultiplicity="1" formalCharge="0">
<formula formalCharge="0" concise="C 27 H 24 N 6 O 1 S 2" />
<property dictRef="cc:PointGroup">
  <scalar dataType="xsd:string">C1</scalar>
</property>
<atomArray>
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</atomArray>
<bondArray>
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  <bond atomRefs2="a1 a39" id="a1_a39" order="S" />
  <bond atomRefs2="a3 a2" id="a3_a2" order="S" />
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  <bond atomRefs2="a8 a45" id="a8_a45" order="S" />
  <bond atomRefs2="a9 a10" id="a9_a10" order="S" />
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  <bond atomRefs2="a11 a10" id="a11_a10" order="A" />
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  <bond atomRefs2="a11 a12" id="a11_a12" order="A" />
  <bond atomRefs2="a12 a13" id="a12_a13" order="A" />
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  <bond atomRefs2="a14 a15" id="a14_a15" order="S" />
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  <bond atomRefs2="a17 a16" id="a17_a16" order="D" />
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  <bond atomRefs2="a18 a19" id="a18_a19" order="S" />
  <bond atomRefs2="a18 a48" id="a18_a48" order="S" />
  <bond atomRefs2="a20 a19" id="a20_a19" order="D" />
  <bond atomRefs2="a23 a19" id="a23_a19" order="A" />
  <bond atomRefs2="a20 a21" id="a20_a21" order="A" />
  <bond atomRefs2="a21 a22" id="a21_a22" order="D" />
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  <bond atomRefs2="a23 a22" id="a23_a22" order="S" />
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  <bond atomRefs2="a24 a25" id="a24_a25" order="A" />
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</bondArray>
<property dictRef="cml:molmass">
  <scalar dataType="xsd:double" units="unit:dalton" xmlns:unit="http://www.xml-cml.org/unit/si/">512.145303</scalar>
</property>
</molecule>
<module dictRef="retrievium:molecularDescriptors">
<propertyList>
<property dictRef="retrievium:atomTypes">
<atomTypeList>
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</atomTypeList>
</property>
<property dictRef="retrievium:atomTypeCount">
<atomTypeList>
  <atomType elementType="C" type="65" valence="4" count="1" />
  <atomType elementType="C" type="57" valence="3" count="2" />
  <atomType elementType="C" type="49" valence="3" count="1" />
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  <atomType elementType="S" type="12" valence="2" count="2" />
</atomTypeList>
</property>
<property dictRef="retrievium:Energy_nuclear_atomic">
<energy_nuclear_atomicList>
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    <nuclear_atomic id="a30" elementType="C" energy="55.702466" />
    <nuclear_atomic id="a47" elementType="H" energy="15.415909" />
    <nuclear_atomic id="a46" elementType="H" energy="15.387457" />
    <nuclear_atomic id="a48" elementType="H" energy="15.073029" />
    <nuclear_atomic id="a43" elementType="H" energy="14.738616" />
    <nuclear_atomic id="a44" elementType="H" energy="14.621135" />
    <nuclear_atomic id="a60" elementType="H" energy="14.473849" />
    <nuclear_atomic id="a57" elementType="H" energy="13.013949" />
    <nuclear_atomic id="a42" elementType="H" energy="12.998541" />
    <nuclear_atomic id="a45" elementType="H" energy="12.909137" />
    <nuclear_atomic id="a50" elementType="H" energy="12.875957" />
    <nuclear_atomic id="a49" elementType="H" energy="12.748252" />
    <nuclear_atomic id="a53" elementType="H" energy="12.045547" />
    <nuclear_atomic id="a59" elementType="H" energy="11.704331" />
    <nuclear_atomic id="a40" elementType="H" energy="11.589265" />
    <nuclear_atomic id="a41" elementType="H" energy="11.568842" />
    <nuclear_atomic id="a37" elementType="H" energy="11.418484" />
    <nuclear_atomic id="a38" elementType="H" energy="11.344049" />
    <nuclear_atomic id="a58" elementType="H" energy="11.065652" />
    <nuclear_atomic id="a51" elementType="H" energy="11.054246" />
    <nuclear_atomic id="a52" elementType="H" energy="10.644854" />
    <nuclear_atomic id="a39" elementType="H" energy="10.163311" />
    <nuclear_atomic id="a56" elementType="H" energy="9.537897" />
    <nuclear_atomic id="a55" elementType="H" energy="9.428491" />
    <nuclear_atomic id="a54" elementType="H" energy="9.399570" />
</energy_nuclear_atomicList>
</property>
<property dictRef="retrievium:Density_atomic">
<density_atomicList>
    <density_atomic id="a23" elementType="S" density="9.782772" />
    <density_atomic id="a14" elementType="S" density="9.782574" />
    <density_atomic id="a17" elementType="O" density="4.544143" />
    <density_atomic id="a11" elementType="N" density="3.914800" />
    <density_atomic id="a12" elementType="N" density="3.913792" />
    <density_atomic id="a34" elementType="N" density="3.911790" />
    <density_atomic id="a20" elementType="N" density="3.911402" />
    <density_atomic id="a9" elementType="N" density="3.899637" />
    <density_atomic id="a18" elementType="N" density="3.898195" />
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    <density_atomic id="a3" elementType="C" density="3.282730" />
    <density_atomic id="a7" elementType="C" density="3.282566" />
    <density_atomic id="a16" elementType="C" density="3.282401" />
    <density_atomic id="a32" elementType="C" density="3.282377" />
    <density_atomic id="a25" elementType="C" density="3.282369" />
    <density_atomic id="a22" elementType="C" density="3.282281" />
    <density_atomic id="a26" elementType="C" density="3.282223" />
    <density_atomic id="a36" elementType="C" density="3.282134" />
    <density_atomic id="a29" elementType="C" density="3.282130" />
    <density_atomic id="a8" elementType="C" density="3.282121" />
    <density_atomic id="a4" elementType="C" density="3.282119" />
    <density_atomic id="a28" elementType="C" density="3.282099" />
    <density_atomic id="a33" elementType="C" density="3.282059" />
    <density_atomic id="a35" elementType="C" density="3.282001" />
    <density_atomic id="a27" elementType="C" density="3.281784" />
    <density_atomic id="a13" elementType="C" density="3.281721" />
    <density_atomic id="a31" elementType="C" density="3.281377" />
    <density_atomic id="a10" elementType="C" density="3.281057" />
    <density_atomic id="a19" elementType="C" density="3.281048" />
    <density_atomic id="a21" elementType="C" density="3.280832" />
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    <density_atomic id="a55" elementType="H" density="0.422617" />
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    <density_atomic id="a46" elementType="H" density="0.416612" />
    <density_atomic id="a48" elementType="H" density="0.399794" />
</density_atomicList>
</property>
<property dictRef="retrievium:FunctionalGroups">
<functionalGroupList>
<functionalGroup>
  <numFuncGroup count="1" />
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  <bondedAtom id="a16" elementType="C" type="32" valence="3" bondType="-" Ring="T" />
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  <bondedAtom id="a47" elementType="H" type="4" valence="1" bondType="-" Ring="F" />
  <bondedAtom id="a14" elementType="S" type="12" valence="2" bondType="-" Ring="T" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="1" />
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  <bondedAtom id="a9" elementType="N" type="24" valence="3" bondType="-" Ring="T" />
  <bondedAtom id="a12" elementType="N" type="14" valence="2" bondType="~" Ring="T" />
  <bondedAtom id="a14" elementType="S" type="12" valence="2" bondType="-" Ring="T" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="1" />
  <centralAtom id="a19" elementType="C" type="57" valence="3" density="3.281048" />
  <bondedAtom id="a18" elementType="N" type="19" valence="3" bondType="-" Ring="T" />
  <bondedAtom id="a20" elementType="N" type="12" valence="2" bondType="=" Ring="T" />
  <bondedAtom id="a23" elementType="S" type="12" valence="2" bondType="~" Ring="T" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="1" />
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  <bondedAtom id="a21" elementType="C" type="27" valence="3" bondType="=" Ring="T" />
  <bondedAtom id="a49" elementType="H" type="4" valence="1" bondType="-" Ring="F" />
  <bondedAtom id="a23" elementType="S" type="12" valence="2" bondType="-" Ring="T" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="1" />
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  <bondedAtom id="a17" elementType="O" type="4" valence="1" bondType="=" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="1" />
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  <bondedAtom id="a31" elementType="C" type="24" valence="3" bondType="-" Ring="T" />
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</functionalGroup>
<functionalGroup>
  <numFuncGroup count="1" />
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  <bondedAtom id="a7" elementType="C" type="19" valence="3" bondType="~" Ring="T" />
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</functionalGroup>
<functionalGroup>
  <numFuncGroup count="1" />
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  <bondedAtom id="a24" elementType="C" type="24" valence="3" bondType="-" Ring="T" />
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</functionalGroup>
<functionalGroup>
  <numFuncGroup count="1" />
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  <bondedAtom id="a41" elementType="H" type="4" valence="1" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
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</functionalGroup>
<functionalGroup>
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</functionalGroup>
<functionalGroup>
  <numFuncGroup count="1" />
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</functionalGroup>
<functionalGroup>
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  <bondedAtom id="a36" elementType="C" type="19" valence="3" bondType="~" Ring="T" />
</functionalGroup>
<functionalGroup>
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</functionalGroup>
<functionalGroup>
  <numFuncGroup count="2" />
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  <bondedAtom id="a34" elementType="N" type="12" valence="2" bondType="~" Ring="T" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="6" />
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  <bondedAtom id="a3" elementType="C" type="24" valence="3" bondType="~" Ring="T" />
  <bondedAtom id="a5" elementType="C" type="19" valence="3" bondType="~" Ring="T" />
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</functionalGroup>
<functionalGroup>
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  <bondedAtom id="a4" elementType="C" type="19" valence="3" bondType="~" Ring="T" />
  <bondedAtom id="a43" elementType="H" type="4" valence="1" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="2" />
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  <bondedAtom id="a8" elementType="C" type="19" valence="3" bondType="~" Ring="T" />
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</functionalGroup>
<functionalGroup>
  <numFuncGroup count="6" />
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</functionalGroup>
<functionalGroup>
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</functionalGroup>
<functionalGroup>
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</functionalGroup>
<functionalGroup>
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</functionalGroup>
<functionalGroup>
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</functionalGroup>
<functionalGroup>
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</functionalGroup>
<functionalGroup>
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</functionalGroup>
<functionalGroup>
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</functionalGroup>
<functionalGroup>
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</functionalGroup>
<functionalGroup>
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</functionalGroup>
<functionalGroup>
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</functionalGroup>
<functionalGroup>
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</functionalGroup>
<functionalGroup>
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</functionalGroup>
<functionalGroup>
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</functionalGroup>
<functionalGroup>
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</functionalGroup>
<functionalGroup>
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</functionalGroup>
<functionalGroup>
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</functionalGroup>
<functionalGroup>
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</functionalGroup>
<functionalGroup>
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</functionalGroup>
<functionalGroup>
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</functionalGroup>
<functionalGroup>
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</functionalGroup>
<functionalGroup>
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</functionalGroup>
<functionalGroup>
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</functionalGroup>
<functionalGroup>
  <numFuncGroup count="10" />
  <centralAtom id="a51" elementType="H" type="4" valence="1" density="0.427607" />
  <bondedAtom id="a26" elementType="C" type="19" valence="3" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="10" />
  <centralAtom id="a52" elementType="H" type="4" valence="1" density="0.427045" />
  <bondedAtom id="a28" elementType="C" type="19" valence="3" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="10" />
  <centralAtom id="a53" elementType="H" type="4" valence="1" density="0.428690" />
  <bondedAtom id="a29" elementType="C" type="19" valence="3" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="6" />
  <centralAtom id="a54" elementType="H" type="4" valence="1" density="0.422755" />
  <bondedAtom id="a30" elementType="C" type="10" valence="4" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="6" />
  <centralAtom id="a55" elementType="H" type="4" valence="1" density="0.422617" />
  <bondedAtom id="a30" elementType="C" type="10" valence="4" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="6" />
  <centralAtom id="a56" elementType="H" type="4" valence="1" density="0.425454" />
  <bondedAtom id="a30" elementType="C" type="10" valence="4" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="10" />
  <centralAtom id="a57" elementType="H" type="4" valence="1" density="0.420758" />
  <bondedAtom id="a32" elementType="C" type="19" valence="3" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="2" />
  <centralAtom id="a58" elementType="H" type="4" valence="1" density="0.431478" />
  <bondedAtom id="a33" elementType="C" type="22" valence="3" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="2" />
  <centralAtom id="a59" elementType="H" type="4" valence="1" density="0.431756" />
  <bondedAtom id="a35" elementType="C" type="22" valence="3" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="10" />
  <centralAtom id="a60" elementType="H" type="4" valence="1" density="0.424486" />
  <bondedAtom id="a36" elementType="C" type="19" valence="3" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="1" />
  <centralAtom id="a9" elementType="N" type="24" valence="3" density="3.899637" />
  <bondedAtom id="a13" elementType="C" type="57" valence="3" bondType="-" Ring="T" />
  <bondedAtom id="a10" elementType="C" type="29" valence="3" bondType="-" Ring="T" />
  <bondedAtom id="a6" elementType="C" type="27" valence="3" bondType="-" Ring="T" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="1" />
  <centralAtom id="a18" elementType="N" type="19" valence="3" density="3.898195" />
  <bondedAtom id="a19" elementType="C" type="57" valence="3" bondType="-" Ring="T" />
  <bondedAtom id="a16" elementType="C" type="32" valence="3" bondType="-" Ring="T" />
  <bondedAtom id="a48" elementType="H" type="5" valence="1" bondType="-" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="1" />
  <centralAtom id="a11" elementType="N" type="14" valence="2" density="3.914800" />
  <bondedAtom id="a10" elementType="C" type="29" valence="3" bondType="~" Ring="T" />
  <bondedAtom id="a12" elementType="N" type="14" valence="2" bondType="~" Ring="T" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="1" />
  <centralAtom id="a12" elementType="N" type="14" valence="2" density="3.913792" />
  <bondedAtom id="a13" elementType="C" type="57" valence="3" bondType="~" Ring="T" />
  <bondedAtom id="a11" elementType="N" type="14" valence="2" bondType="~" Ring="T" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="1" />
  <centralAtom id="a20" elementType="N" type="12" valence="2" density="3.911402" />
  <bondedAtom id="a19" elementType="C" type="57" valence="3" bondType="=" Ring="T" />
  <bondedAtom id="a21" elementType="C" type="27" valence="3" bondType="~" Ring="T" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="1" />
  <centralAtom id="a34" elementType="N" type="12" valence="2" density="3.911790" />
  <bondedAtom id="a33" elementType="C" type="22" valence="3" bondType="~" Ring="T" />
  <bondedAtom id="a35" elementType="C" type="22" valence="3" bondType="~" Ring="T" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="1" />
  <centralAtom id="a17" elementType="O" type="4" valence="1" density="4.544143" />
  <bondedAtom id="a16" elementType="C" type="32" valence="3" bondType="=" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="1" />
  <centralAtom id="a14" elementType="S" type="12" valence="2" density="9.782574" />
  <bondedAtom id="a15" elementType="C" type="65" valence="4" bondType="-" Ring="T" />
  <bondedAtom id="a13" elementType="C" type="57" valence="3" bondType="-" Ring="T" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="1" />
  <centralAtom id="a23" elementType="S" type="12" valence="2" density="9.782772" />
  <bondedAtom id="a19" elementType="C" type="57" valence="3" bondType="~" Ring="T" />
  <bondedAtom id="a22" elementType="C" type="49" valence="3" bondType="-" Ring="T" />
</functionalGroup>
</functionalGroupList>
</property>
<property dictRef="retrievium:Shape">
<table tableType="columnBased" rows="3" columns="2">
<arrayList>
  <array dataType="xsd:string" dictRef="retrievium:Shape" delimiter="|" size="3">|X|Y|Z|</array>
  <array dataType="xsd:double" dictRef="retrievium:Shape" units="nonSI:bohr" size="3">70.181370 183.589001 21.457272</array>
</arrayList>
</table>
</property>
<property dictRef="retrievium:Size">
  <scalar dataType="xsd:double" units="nonSI:bohr">65.144987</scalar>
</property>
<property dictRef="retrievium:NumberOfRingAtoms">
  <scalar dataType="xsd:double" units="nonSI:none">32</scalar>
</property>
<property dictRef="retrievium:RingAtoms">
<table tableType="columnBased" rows="3" columns="2">
<arrayList>
  <array dataType="xsd:integer" dictRef="retrievium:RingAtomsList" size="3">6 7 16</array>
  <array dataType="xsd:string" dictRef="retrievium:RingAtomsCount" size="3">24 6 2</array>
</arrayList>
</table>
</property>
<property dictRef="retrievium:CoulombMatrixNuclear">
<matrix rows="60" columns="60" matrixType="squareSymmetricLT" dataType="xsd:double" units="nonSI:hartree" delimiter="|">
|36.858105|
|12.420399|36.858105|
|7.513361|12.585197|36.858105|
|5.657194|7.539327|13.701251|36.858105|
|4.158744|5.006408|7.884115|13.762830|36.858105|
|3.755301|4.429502|6.834575|7.959880|13.759937|36.858105|
|4.167038|5.007084|7.883598|6.889062|7.936546|13.760971|36.858105|
|5.668646|7.538520|13.694363|7.979461|6.890743|7.963488|13.773526|36.858105|
|2.951971|3.324203|4.517027|5.146088|7.820336|13.320807|7.818282|5.146979|53.358707|
|2.511497|2.841379|3.656581|3.998296|5.393786|7.497443|5.830541|4.168907|18.857103|36.858105|
|2.212840|2.429186|3.008387|3.274120|4.226756|5.338243|4.405728|3.356003|11.914639|14.856036|53.358707|
|2.281178|2.441478|3.022664|3.337503|4.350016|5.360441|4.316740|3.322263|11.899017|8.888388|19.062086|53.358707|
|2.681352|2.877364|3.705774|4.198592|5.851265|7.642884|5.542850|4.079518|19.039318|8.868740|12.168229|20.208399|36.858105|
|2.883481|2.934073|3.681388|4.194928|5.410998|5.994615|4.758614|3.865855|9.450529|4.942863|6.731548|9.517721|10.833054|388.023441|
|2.282377|2.295855|2.729544|3.009954|3.637944|3.959701|3.394966|2.866584|6.482003|4.038452|6.175878|9.129922|7.136802|74.747172|36.858105|
|2.200978|2.151046|2.478549|2.702415|3.103268|3.230879|2.877453|2.547934|4.879188|3.089111|4.541032|5.956585|4.698871|49.804150|12.578844|36.858105|
|2.393993|2.287701|2.610064|2.844682|3.183213|3.222000|2.901366|2.636448|4.619844|2.862822|4.049848|5.100249|4.226461|47.198865|7.959083|15.957041|73.516695|
|1.904409|1.864769|2.109309|2.271845|2.565988|2.671952|2.425121|2.171319|4.049563|2.687923|4.031055|5.096832|3.754237|34.055727|7.919334|13.968668|15.061850|53.358707|
|1.767504|1.709877|1.894756|2.021902|2.225554|2.281410|2.108377|1.931925|3.360152|2.253426|3.317096|4.007230|2.972123|26.179387|5.085134|7.760625|11.926837|18.727205|36.858105|
|1.582711|1.539482|1.692798|1.795327|1.965807|2.020713|1.881927|1.730046|2.986061|2.049593|3.039625|3.589228|2.594838|21.609980|4.066787|5.315341|8.254970|11.277766|14.950637|53.358707|
|1.494534|1.441749|1.563441|1.648323|1.775381|1.806600|1.699693|1.586571|2.619965|1.800177|2.628127|3.034886|2.221300|18.382875|3.225084|4.097479|6.912401|7.400987|8.677536|18.730085|36.858105|
|1.575639|1.501930|1.618286|1.704835|1.817244|1.830755|1.727735|1.629547|2.611206|1.769696|2.544696|2.934609|2.196931|18.643908|3.148665|4.123374|7.473463|6.872111|7.937420|11.312047|14.176289|36.858105|
|1.836301|1.739373|1.895332|2.013020|2.160446|2.169448|2.028131|1.903706|3.083070|2.038424|2.913302|3.438424|2.641321|23.794536|4.051438|5.960708|11.799702|9.381783|10.994761|10.132085|7.484303|10.987649|388.023441|
|1.339997|1.298844|1.399477|1.468064|1.573824|1.603792|1.518131|1.422037|2.325908|1.623111|2.373020|2.688462|1.942988|15.552250|2.664680|3.174034|5.334567|5.448851|5.341791|10.519808|12.871814|7.537011|33.872968|36.858105|
|1.282681|1.253066|1.354614|1.416944|1.526755|1.570582|1.489634|1.386626|2.300773|1.626810|2.403051|2.706733|1.922150|15.015894|2.597812|2.976366|4.866605|5.120150|4.613637|9.023230|7.651278|5.097655|27.188021|13.723670|36.858105|
|1.173358|1.148768|1.234366|1.286317|1.378234|1.415784|1.349596|1.262535|2.065424|1.473312|2.168220|2.402769|1.701814|13.064172|2.201171|2.451264|4.058508|4.034919|3.455874|6.096065|5.056821|3.872452|21.505293|7.898860|13.741100|36.858105|
|1.119632|1.092208|1.165106|1.212864|1.289381|1.314748|1.256348|1.184897|1.899480|1.351411|1.969747|2.167730|1.549929|11.930876|1.965049|2.192736|3.708828|3.514823|3.019012|5.079695|4.434618|3.650938|19.929162|6.765210|7.883197|13.742014|36.858105|
|1.157810|1.122759|1.194026|1.245347|1.318381|1.335026|1.274107|1.207470|1.915065|1.350273|1.954648|2.160327|1.562243|12.208025|1.996265|2.272188|3.910319|3.623981|3.207815|5.329688|5.046672|4.319950|22.225153|7.895011|6.910365|8.004139|13.676442|36.858105|
|1.261832|1.218925|1.301118|1.361975|1.445694|1.461499|1.389065|1.313888|2.096713|1.464519|2.120013|2.371422|1.726152|13.743428|2.275689|2.668258|4.612313|4.343588|4.061479|6.957563|7.597156|6.266352|28.650614|13.663763|7.983509|6.917520|7.888904|13.808652|36.858105|
|1.028685|1.005964|1.068321|1.108533|1.173748|1.196400|1.147822|1.086322|1.723627|1.234546|1.793989|1.951118|1.392352|10.578364|1.713509|1.874962|3.185149|2.934873|2.440833|3.938699|3.280918|2.842514|16.316186|4.403176|5.002090|7.531504|12.611049|7.552086|5.016356|36.858105|
|2.418682|2.812668|3.539815|3.738883|4.670014|5.991285|5.299815|4.043108|10.163112|12.888611|10.665420|7.263158|5.298285|25.844246|3.075418|2.494626|4.190296|3.027577|1.918127|2.408875|1.579926|1.556390|12.535442|1.443125|1.449538|1.328305|1.226887|1.223754|1.315812|1.131065|36.858105|
|2.113287|2.411014|2.904022|2.970509|3.502682|4.294458|4.122772|3.322859|6.985241|7.725632|8.884485|6.142900|4.184588|21.634102|2.727566|2.249605|3.751813|2.796592|1.788570|2.277826|1.498281|1.464904|11.622630|1.383087|1.402224|1.293984|1.193170|1.181970|1.262029|1.106055|13.708391|36.858105|
|1.990485|2.287330|2.674304|2.691439|3.037208|3.538267|3.511709|3.006977|5.300342|5.106713|6.068167|4.641833|3.252173|17.964739|2.282605|1.939245|3.273656|2.435249|1.583970|2.031562|1.351565|1.325132|10.413253|1.257276|1.274101|1.185073|1.099479|1.089146|1.156442|1.025804|7.991693|13.783159|36.858105|
|2.073181|2.432653|2.818142|2.830949|3.119324|3.504757|3.488761|3.101513|4.955814|4.469896|5.133954|4.112608|2.989858|16.996729|2.121729|1.828389|3.126813|2.286039|1.498490|1.917249|1.284600|1.267941|9.973660|1.194515|1.203121|1.120845|1.046008|1.040841|1.105176|0.977312|6.840188|7.988069|14.412458|53.358707|
|2.344428|2.825921|3.359616|3.439528|3.826581|4.235034|4.098230|3.638316|5.765777|5.053953|5.435495|4.404730|3.319777|18.764343|2.269798|1.948911|3.358444|2.403759|1.569960|1.991370|1.333388|1.323807|10.511861|1.231486|1.232038|1.142597|1.068013|1.068219|1.139642|0.994130|7.995038|7.063675|8.443032|19.663533|36.858105|
|2.585194|3.122779|3.935402|4.192745|5.051405|5.895765|5.262776|4.318716|8.258714|7.542660|7.124806|5.600983|4.342435|23.170919|2.705642|2.266284|3.889587|2.747492|1.767857|2.219203|1.472651|1.463331|11.770601|1.347467|1.344167|1.236698|1.151404|1.154169|1.239371|1.064796|13.727876|8.009289|7.056129|10.865634|13.752962|36.858105|
|17.558733|8.763110|6.804553|5.966656|4.380419|3.787578|3.971735|5.035435|4.086966|2.516638|3.045027|3.191041|2.781174|22.006893|2.424430|2.366771|4.653003|2.760850|1.885268|2.279645|1.582787|1.680588|14.080978|1.409706|1.340686|1.221592|1.166955|1.212401|1.327904|1.068203|2.376485|2.062829|1.925568|2.714089|2.258627|2.521324|0.500000|
|17.557953|8.762976|6.803120|5.023288|3.961493|3.787223|4.393227|5.984923|4.086524|2.546741|3.070412|3.184861|2.753834|21.245125|2.365413|2.285365|4.426702|2.685041|1.828770|2.223904|1.540682|1.625140|13.510306|1.378366|1.320800|1.205818|1.147816|1.185653|1.293772|1.052934|2.430142|2.141133|2.002849|2.802378|2.299285|2.542296|0.301888|0.500000|
|17.552429|8.785202|5.485126|4.426645|3.412261|3.114314|3.416788|4.431763|3.451627|2.211198|2.682798|2.749048|2.326795|17.656569|2.026562|1.973721|3.804475|2.358889|1.626340|1.997972|1.397332|1.474752|12.078419|1.261023|1.206808|1.109626|1.063642|1.100788|1.194924|0.981141|2.157340|1.915206|1.827866|2.602603|2.140361|2.311156|0.301166|0.301195|0.500000|
|8.848934|17.549946|8.921845|7.150345|4.731540|3.985833|4.216460|5.673932|4.191866|2.676276|3.132455|3.132416|2.679995|19.328813|2.160614|2.032046|3.833321|2.415095|1.634423|2.011229|1.388324|1.445682|11.837223|1.255025|1.209771|1.112227|1.060632|1.091357|1.182500|0.978987|2.677977|2.297489|2.203734|3.232904|2.780703|3.032814|0.210635|0.172951|0.213179|0.500000|
|8.847804|17.549989|8.921836|5.679209|4.219395|3.986208|4.728314|7.141006|4.192047|2.712680|3.160292|3.126978|2.656028|18.812325|2.119021|1.980341|3.704948|2.364381|1.597551|1.973019|1.359913|1.410241|11.495068|1.232969|1.195260|1.100415|1.046343|1.071903|1.158419|0.967311|2.755274|2.406644|2.321154|3.384469|2.857429|3.069695|0.172941|0.210637|0.213132|0.304057|0.500000|
|5.540828|6.990118|8.908085|17.710711|8.956846|5.663653|4.959867|5.659229|5.685444|3.397438|3.918508|4.014867|3.596622|26.329850|2.766493|2.545727|4.810464|2.942303|1.948978|2.362107|1.606426|1.669983|13.965872|1.433624|1.377077|1.253293|1.188043|1.224674|1.338682|1.087400|3.215151|2.619466|2.415101|3.483865|3.078096|3.621714|0.172659|0.128854|0.125234|0.214138|0.143905|0.500000|
|3.542238|4.082135|5.618957|8.897935|17.726551|8.930316|5.649443|4.961947|9.789413|5.226419|5.833383|6.121382|5.921700|39.263319|3.807118|3.231731|5.842366|3.639296|2.308285|2.772974|1.832929|1.870967|15.830092|1.622385|1.571293|1.416130|1.324627|1.355964|1.489385|1.203791|4.423723|3.349432|2.902894|4.041189|3.611910|4.724580|0.106085|0.093042|0.083373|0.112095|0.097120|0.215571|0.500000|
|3.552284|4.082935|5.618883|4.961298|5.649737|8.931474|17.729498|8.902231|9.785944|5.992684|6.308113|6.034796|5.390774|31.652405|3.356483|2.821126|4.967171|3.282682|2.092476|2.560647|1.693623|1.708722|14.144261|1.519432|1.502160|1.362825|1.263452|1.274428|1.385292|1.155814|5.505855|4.516986|3.770257|4.904381|4.040721|5.037276|0.093374|0.106554|0.083541|0.097035|0.111983|0.107657|0.124340|0.500000|
|5.561660|6.991743|8.907424|5.659898|4.960725|5.665237|8.960642|17.710516|5.685798|3.587365|4.055219|3.988893|3.464299|23.577849|2.574389|2.325795|4.276447|2.739833|1.810975|2.223692|1.508100|1.549197|12.744664|1.359468|1.328397|1.214710|1.142196|1.162370|1.260096|1.050721|3.574522|3.084049|2.857512|4.005169|3.342295|3.768553|0.129339|0.173772|0.125534|0.143751|0.213648|0.124185|0.107668|0.215654|0.500000|
|2.123913|2.164720|2.561708|2.870246|3.501153|3.727587|3.130008|2.654583|6.265957|4.083966|6.485177|9.636247|6.763359|56.322627|17.612443|8.887441|10.956557|9.669397|4.745652|5.403233|3.137606|3.001715|26.400176|2.638263|2.597598|2.213612|1.972495|1.993016|2.257359|1.724958|3.112209|2.763703|2.311328|2.921182|2.294270|2.734221|0.062609|0.060306|0.052774|0.057376|0.055605|0.074257|0.105386|0.085427|0.066100|0.500000|
|2.172588|2.192626|2.595420|2.783659|3.323003|3.765108|3.352288|2.798845|6.276341|4.091463|6.484967|9.589592|6.754855|56.324503|17.611618|8.887015|10.951967|9.674717|4.746544|5.406252|3.136884|3.000254|26.374586|2.638729|2.631795|2.236293|1.974903|1.980304|2.237160|1.727246|3.120409|2.838268|2.354669|2.929599|2.266210|2.680562|0.063091|0.063212|0.053830|0.056929|0.057022|0.070388|0.093916|0.095504|0.070951|0.303538|0.500000|
|1.795184|1.778648|2.016630|2.167698|2.467382|2.601611|2.359137|2.092355|4.035427|2.750654|4.238777|5.372581|3.761046|31.589068|7.568049|9.278681|10.824137|25.996492|9.511996|10.716927|5.037914|4.379842|37.393702|3.953571|3.924206|3.096195|2.636336|2.650930|3.113046|2.208907|2.271981|2.122230|1.839785|2.329701|1.785792|2.036965|0.052651|0.051563|0.045499|0.047107|0.046332|0.057097|0.071556|0.065859|0.054004|0.208204|0.208218|0.500000|
|1.515210|1.436311|1.531719|1.605809|1.692516|1.695585|1.611400|1.535355|2.392194|1.624740|2.316336|2.636060|1.982133|16.647044|2.711450|3.426615|6.360428|5.394841|5.523884|7.797931|8.748943|17.818937|55.183951|6.520462|4.481778|3.628443|3.606920|4.469709|6.464809|2.847235|1.443659|1.361656|1.240461|1.622803|1.244125|1.367043|0.044882|0.043353|0.039656|0.038498|0.037529|0.043929|0.048248|0.044193|0.040741|0.071985|0.072006|0.097727|0.500000|
|1.329283|1.304248|1.420089|1.486226|1.614305|1.674919|1.585113|1.462793|2.480208|1.759567|2.627048|2.982440|2.093885|16.267444|2.890380|3.279790|5.208047|5.817169|5.068933|10.245079|7.091985|4.761885|27.526420|8.941237|17.754926|8.925847|5.630644|4.974356|5.667734|4.085621|1.556393|1.508489|1.361841|1.739832|1.306636|1.431054|0.038521|0.038106|0.034597|0.034878|0.034573|0.039893|0.046128|0.044612|0.038859|0.080398|0.082699|0.129148|0.112288|0.500000|
|1.136051|1.117429|1.202109|1.250010|1.341873|1.385329|1.323184|1.234471|2.030068|1.460659|2.159501|2.376832|1.668021|12.612090|2.121509|2.310759|3.794516|3.764887|3.105497|5.322382|4.125818|3.263268|19.076423|5.639445|8.950405|17.702624|8.925704|5.668469|4.974023|6.971608|1.321527|1.296100|1.188457|1.524703|1.136462|1.226364|0.032725|0.032441|0.029851|0.030045|0.029828|0.033748|0.038244|0.037276|0.033048|0.059529|0.060528|0.081711|0.084734|0.216534|0.500000|
|1.110890|1.075376|1.137417|1.184683|1.247088|1.257381|1.202764|1.146173|1.792680|1.264024|1.819127|1.997931|1.451181|11.314414|1.819734|2.057679|3.583138|3.211913|2.796776|4.464328|4.113587|3.764262|19.984060|5.633631|4.969605|5.669938|8.900900|17.693290|8.965854|7.009832|1.152108|1.112815|1.030103|1.344808|1.014366|1.092192|0.032311|0.031538|0.029449|0.029105|0.028541|0.032478|0.035607|0.033348|0.030704|0.050456|0.049954|0.064830|0.112242|0.107856|0.124293|0.500000|
|1.287928|1.237367|1.315224|1.378327|1.454998|1.460335|1.387761|1.320348|2.078113|1.441871|2.071495|2.316849|1.704257|13.711567|2.235464|2.649629|4.687559|4.219046|3.969327|6.382074|6.989467|6.884927|30.356663|8.881396|5.658960|4.975829|5.637550|8.981748|17.721300|4.102988|1.296922|1.237860|1.136220|1.484598|1.129102|1.228408|0.037804|0.036619|0.033936|0.033396|0.032577|0.037801|0.041661|0.038250|0.035154|0.061315|0.060324|0.082027|0.224582|0.124262|0.107893|0.217974|0.500000|
|1.006129|0.980844|1.037523|1.072295|1.130081|1.151736|1.110374|1.055095|1.650543|1.180178|1.706608|1.850970|1.327334|10.101530|1.619851|1.773904|3.040431|2.746308|2.282474|3.617335|3.035379|2.706506|15.584036|3.949572|4.285643|5.859738|8.839383|6.720382|4.597763|17.542364|1.084640|1.061219|0.986736|1.281712|0.957586|1.023510|0.028987|0.028646|0.026720|0.026496|0.026238|0.029229|0.032081|0.031074|0.028436|0.044975|0.045408|0.056915|0.076731|0.099303|0.151387|0.190973|0.108557|0.500000|
|1.001983|0.981115|1.040263|1.082369|1.144762|1.161395|1.111221|1.053660|1.670752|1.197596|1.736939|1.883511|1.345433|10.200741|1.642352|1.790883|3.052244|2.781980|2.299533|3.663478|3.033198|2.670411|15.493838|3.949977|4.294704|5.879982|8.839763|6.701420|4.593425|17.541243|1.100024|1.074382|0.998775|1.298677|0.971589|1.039188|0.028936|0.028393|0.026584|0.026605|0.026186|0.029591|0.032713|0.030986|0.028271|0.046211|0.045671|0.058044|0.074705|0.099565|0.152145|0.190206|0.108577|0.302275|0.500000|
|1.009845|0.991219|1.054668|1.092909|1.159992|1.187519|1.140496|1.076266|1.717879|1.237729|1.805662|1.956580|1.386868|10.436539|1.694391|1.831507|3.086103|2.864842|2.340988|3.768603|3.030796|2.607286|15.358152|3.942588|4.738433|7.226230|8.838323|5.567901|4.169121|17.579759|1.135884|1.116145|1.035546|1.338877|0.996998|1.066049|0.029045|0.028732|0.026739|0.026777|0.026534|0.029705|0.033015|0.032010|0.028943|0.047507|0.047803|0.060617|0.071367|0.112941|0.221521|0.140462|0.096092|0.301783|0.301809|0.500000|
|1.986004|2.218300|2.645020|2.698951|3.175906|3.898060|3.761248|3.031762|6.565120|7.142969|9.717693|6.585174|4.225787|21.779662|2.846176|2.327347|3.827460|2.923376|1.859879|2.380899|1.556397|1.510154|11.933101|1.439816|1.470351|1.355950|1.243024|1.225093|1.306738|1.151424|8.888916|17.765753|8.900195|7.751482|5.055092|5.669137|0.054102|0.056399|0.050113|0.058438|0.061349|0.066523|0.085106|0.117236|0.079028|0.080151|0.084258|0.062325|0.038848|0.044213|0.037883|0.031931|0.035430|0.030643|0.030982|0.032383|0.500000|
|1.811784|2.051630|2.349956|2.345937|2.604398|2.991074|3.008152|2.629149|4.461668|4.143780|5.234628|4.128758|2.851523|16.159957|2.102158|1.805455|3.041551|2.294859|1.502796|1.942601|1.296316|1.266410|9.864771|1.213822|1.236086|1.155466|1.071980|1.057834|1.118082|1.004171|5.663506|8.927032|17.712219|12.711271|5.924077|5.046383|0.048660|0.050851|0.046611|0.054938|0.058133|0.059138|0.069536|0.090484|0.070659|0.059119|0.060739|0.048366|0.032991|0.036699|0.032313|0.027807|0.030439|0.026851|0.027146|0.028238|0.214206|0.500000|
|2.373065|2.902514|3.357870|3.427351|3.650843|3.827936|3.735602|3.503399|4.983283|4.094113|4.538967|3.838005|2.935377|17.246810|2.084561|1.819868|3.167418|2.248206|1.481590|1.880648|1.267917|1.264473|10.018575|1.172947|1.169209|1.087144|1.021024|1.024037|1.091219|0.952393|5.666845|5.049938|5.921977|12.723757|17.708933|8.923642|0.063234|0.063732|0.060753|0.081034|0.082092|0.087104|0.096010|0.099544|0.090039|0.058470|0.057302|0.046139|0.033156|0.034278|0.029982|0.027098|0.030125|0.025522|0.025909|0.026484|0.109252|0.129956|0.500000|
|2.878775|3.562609|4.645937|5.247421|6.512454|6.975885|5.744129|4.831619|8.774662|6.828193|6.528109|5.499747|4.502344|24.747030|2.790921|2.352997|4.090138|2.817076|1.814184|2.259872|1.502947|1.503950|12.196531|1.367679|1.354498|1.242645|1.160453|1.169456|1.260546|1.070520|8.838279|5.655017|5.053324|7.772290|8.945440|17.774745|0.078662|0.077242|0.070697|0.097461|0.094831|0.124306|0.167970|0.140033|0.111938|0.078205|0.075128|0.057422|0.039065|0.039918|0.034070|0.030781|0.034861|0.028591|0.029065|0.029666|0.123748|0.109234|0.216008|0.500000|
</matrix>
</property>
</propertyList>
</module> <!-- End of retrievium:molecularDescriptors -->
<module dictRef="retrievium:energyComponents">
<propertyList>
<property dictRef="retrievium:Energy_Kinetic">
  <scalar dataType="xsd:double" units="nonSI:hartree">2231.033742</scalar>
</property>
<property dictRef="retrievium:Energy_Vne">
  <scalar dataType="xsd:double" units="nonSI:hartree">-12573.939311</scalar>
</property>
<property dictRef="retrievium:Energy_Coulomb">
  <scalar dataType="xsd:double" units="nonSI:hartree">4693.822424</scalar>
</property>
<property dictRef="retrievium:Energy_Exchange">
  <scalar dataType="xsd:double" units="nonSI:hartree">-247.078293</scalar>
</property>
<property dictRef="retrievium:Energy_Electronic">
  <scalar dataType="xsd:double" units="nonSI:hartree">-5896.161438</scalar>
</property>
<property dictRef="retrievium:Energy_NucRep">
  <scalar dataType="xsd:double" units="nonSI:hartree">3663.152399</scalar>
</property>
<property dictRef="retrievium:Energy_Total">
  <scalar dataType="xsd:double" units="nonSI:hartree">-2233.009039</scalar>
</property>
<property dictRef="retrievium:Virial">
  <scalar dataType="xsd:double" units="nonSI:hartree">2.000885</scalar>
</property>
</propertyList>
</module> <!-- End of retrievium:energyComponents -->
<module dictRef="retrievium:Determinants">
<propertyList>
<property dictRef="retrievium:DET_MGValMG">
  <scalar dataType="xsd:hexadecimal" units="nonSI:none">40D94FFFFFFFFFE6</scalar>
</property>
<property dictRef="retrievium:DET_MGZ">
  <scalar dataType="xsd:hexadecimal" units="nonSI:none">457DD34778AF9E94</scalar>
</property>
<property dictRef="retrievium:DET_MG">
  <scalar dataType="xsd:hexadecimal" units="nonSI:none">44FC7D66A8C652B4</scalar>
</property>
<property dictRef="retrievium:DET_RGValMG">
  <scalar dataType="xsd:hexadecimal" units="nonSI:none">4253989408000007</scalar>
</property>
<property dictRef="retrievium:DET_RGvalvar">
  <scalar dataType="xsd:hexadecimal" units="nonSI:none">33B348836134A5D2</scalar>
</property>
<property dictRef="retrievium:DET_RGZ">
  <scalar dataType="xsd:hexadecimal" units="nonSI:none">454772EE874AF788</scalar>
</property>
</propertyList>
</module> <!-- End of retrievium:Determinants -->
</module> <!-- End of cc:finalization -->
</module> <!-- End of cc:job -->
</module> <!-- End of cc:jobList -->
</module>