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               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g16</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/usr/local/g16/l1.exe "/das/ab-db/aminocoumarins/coumermycin_A1_0/chgs/Gau-1230674.inp" -scrdir="/das/ab-db/aminocoumarins/coumermycin_A1_0/chgs/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">NProcShared=64</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Mem=54Gb</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#B3LYP/6-31G(d,p) SCF=Tight Pop=(ESP,Dipole,Regular) Iop(6/33=2) Iop(6</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/38=1,172=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=1,6=6,7=101,11=2,24=10,25=1,30=1,74=-5/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,32=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/15=24,28=1,33=2,42=6,50=1/1,2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/5=1,9=1/99</scalar>
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               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">partial charges</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101"/>
                     <scalar dataType="xsd:string" dictRef="x:l101">Stoichiometry    C55H59N5O20</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Framework group  C1[X(C55H59N5O20)]</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Deg. of freedom   411</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Full point group                 C1      NOp   1</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Largest Abelian subgroup         C1      NOp   1</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Largest concise Abelian subgroup C1      NOp   1</scalar>
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               <module cmlx:templateRef="l301.basis" dictRef="g:primbasis">
                  <list cmlx:templateRef="symmadaptcart">
                     <array dataType="xsd:integer" dictRef="cc:adapted" size="1">1495</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
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                     <array dataType="xsd:integer" dictRef="cc:adapted" size="1">1495</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="g:primbasis">2653</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">1495</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener">11636.6358404968</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">139</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>
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <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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2.47793 2.48058 2.48100 2.48610 2.48956 2.49159 2.49213 2.50189 2.50614 2.50655 2.51091 2.51356 2.51825 2.51870 2.52676 2.52722 2.53278 2.53535 2.53758 2.53816 2.54117 2.54290 2.54667 2.54965 2.55164 2.55482 2.55697 2.56088 2.56628 2.56907 2.57158 2.57646 2.57936 2.57982 2.58540 2.58906 2.59661 2.59974 2.60174 2.60523 2.60912 2.61597 2.61713 2.61861 2.62273 2.62465 2.62606 2.62666 2.63124 2.63521 2.63676 2.64139 2.64582 2.65251 2.65383 2.65804 2.66085 2.66572 2.66830 2.67128 2.67836 2.68027 2.68284 2.68359 2.68557 2.68720 2.68892 2.69072 2.69371 2.69435 2.69530 2.69861 2.70081 2.70443 2.70723 2.70830 2.71024 2.71459 2.71625 2.71731 2.72322 2.72356 2.72753 2.72826 2.73054 2.73355 2.73542 2.73643 2.73868 2.73993 2.74139 2.74919 2.75180 2.75341 2.75459 2.76186 2.76464 2.77143 2.77202 2.77254 2.77605 2.77920 2.78172 2.78231 2.78411 2.78493 2.79256 2.79738 2.80261 2.80691 2.80868 2.81436 2.82206 2.82452 2.82813 2.83360 2.83901 2.84308 2.84363 2.84498 2.84922 2.85306 2.85645 2.85895 2.86137 2.86145 2.86417 2.86891 2.87417 2.88035 2.88253 2.88544 2.88794 2.88945 2.89033 2.89363 2.89540 2.89854 2.90068 2.90117 2.90737 2.90978 2.91107 2.91897 2.92328 2.92659 2.93924 2.94001 2.94683 2.95404 2.95564 2.95973 2.96495 2.97246 2.97478 2.97737 2.98122 2.98849 2.99349 2.99768 3.00483 3.00964 3.01306 3.03678 3.03977 3.04448 3.04766 3.05268 3.05486 3.06962 3.07204 3.07389 3.08642 3.08887 3.09532 3.11729 3.11866 3.12177 3.12550 3.13914 3.14289 3.14722 3.15150 3.15647 3.16164 3.16361 3.16747 3.17106 3.17166 3.18299 3.19322 3.19558 3.20661 3.21325 3.21700 3.21865 3.22455 3.22881 3.23628 3.24101 3.24722 3.25300 3.25727 3.27413 3.27434 3.27923 3.29046 3.30496 3.32502 3.33678 3.35145 3.35673 3.35978 3.37651 3.37741 3.37902 3.38567 3.39805 3.40051 3.40235 3.40628 3.40959 3.41636 3.42692 3.42931 3.43228 3.43286 3.43429 3.43760 3.44064 3.44650 3.44796 3.45464 3.45717 3.46006 3.46659 3.46685 3.47176 3.47386 3.47613 3.48285 3.49470 3.49547 3.49753 3.50165 3.51210 3.51920 3.53089 3.55265 3.55611 3.56348 3.56672 3.57374 3.64421 3.65670 3.69182 3.69879 3.70436 3.74087 3.76216 3.96726 3.99115 4.00456 4.02348 4.03989 4.04998 4.05407 4.06964 4.08013 4.08788 4.09385 4.09454 4.10866 4.11311 4.11604 4.12054 4.14137 4.14446 4.15014 4.15429 4.16217 4.16561 4.17471 4.18974 4.19991 4.21203 4.21725 4.22669 4.23648 4.25393 4.29701 4.30689 4.31035 4.34343 4.37335 4.37619 4.39167 4.40398 4.42578 4.42842 4.43872 4.43918 4.44496 4.44827 4.46823 4.49345 4.50249 4.51259 4.52087 4.52393 4.53532 4.55681 4.57611 4.59281 4.59636 4.61060 4.62386 4.63201 4.64368 4.66261 4.67336 4.68117 4.68883 4.70661 4.71269 4.72919 4.73172 4.75743 4.76631 4.77629 4.78415 4.81285 4.86271 4.87452 4.89265 4.90445 4.91899 4.97287 4.99630 5.01577</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <module cmlx:templateRef="coeff">
                           <list cmlx:templateRef="serial">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="10">288 289 290 291 292 293 294 295 296 297</array>
                           </list>
                           <list cmlx:templateRef="occupation">
                              <array dataType="xsd:string" delimiter="|" dictRef="cc:occupation" size="10">O|O|O|O|O|V|V|V|V|V</array>
                           </list>
                           <list cmlx:templateRef="eigenvalues">
                              <array dataType="xsd:double" dictRef="cc:eigenvalues" size="10">-0.23090 -0.22920 -0.22591 -0.20816 -0.19513 -0.05050 -0.04859 -0.04095 -0.03991 -0.01890</array>
                           </list>
                           <list cmlx:templateRef="row">
                              <list>
                                 <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                                 <scalar dataType="xsd:string" dictRef="x:label">1   O  1S</scalar>
                                 <array dataType="xsd:double" dictRef="x:floatArr" size="10">-0.00095 0.00001 0.00095 -0.00022 0.00243 0.00026 0.00284 0.00000 0.00133 -0.00059</array>
                              </list>
                              <list>
                                 <scalar dataType="xsd:integer" dictRef="cc:serial">2</scalar>
                                 <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                              </list>
                              <list>
                                 <scalar dataType="xsd:integer" dictRef="cc:serial">3</scalar>
                                 <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                                 <array cmlx:idx="3" dataType="xsd:double" dictRef="x:floatArr" size="5">0.00112 -0.00001 -0.00309 0.00021 -0.00296</array>
                              </list>
                           </list>
                        </module>
                        <module cmlx:templateRef="coeff">
                           <list cmlx:templateRef="row">
                              <list>
                                 <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                                 <scalar dataType="xsd:string" dictRef="x:label">1   O  1S</scalar>
                              </list>
                              <list>
                                 <scalar dataType="xsd:integer" dictRef="cc:serial">2</scalar>
                                 <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                              </list>
                           </list>
                        </module>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="9">1 2 3 4 5 6 7 8 9</array>
                     <array dataType="xsd:string" delimiter="|" dictRef="x:label" size="9">1   O  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ</array>
                     <matrix cols="1" dataType="xsd:double" dictRef="g:totaloccup" rows="9">1.99231 0.88239 0.96612 0.86556 1.09076 1.05622 0.57169 0.44797 0.65826</matrix>
                  </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="139">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="139">O O O O O O O O O O O O O O O O O O O O N N N N N C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="139">-0.534627 -0.521477 -0.507578 -0.500311 -0.504694 -0.528324 -0.557177 -0.545987 -0.551131 -0.544874 -0.557454 -0.526224 -0.523767 -0.530051 -0.586388 -0.551771 -0.524658 -0.469677 -0.634961 -0.512679 -0.573721 -0.571458 -0.686254 -0.628587 -0.546915 0.227923 0.248461 0.167049 0.173732 0.158431 0.131103 0.106079 0.110638 0.405560 0.418906 -0.296332 -0.330472 -0.324796 -0.298051 -0.084094 -0.071628 0.578700 0.590165 0.307084 0.284108 0.031637 0.046471 0.241485 0.232674 -0.111576 -0.103668 0.228422 0.237835 0.077437 0.130868 -0.142795 -0.176484 -0.365840 -0.366051 -0.116892 -0.126139 0.319411 0.318644 -0.173338 -0.172797 0.353257 0.295101 0.180166 0.159456 -0.384641 -0.384875 0.573271 0.602424 0.613067 0.584724 0.196150 -0.055096 0.070756 0.092981 -0.418849 0.122780 0.100849 0.129807 0.149942 0.134004 0.141107 0.119913 0.096570 0.104887 0.108543 0.119917 0.097546 0.109200 0.146342 0.102580 0.119066 0.117336 0.102413 0.117254 0.121120 0.326358 0.313035 0.100434 0.112574 0.117868 0.110057 0.095698 0.123762 0.120637 0.106676 0.119664 0.072938 0.124357 0.139396 0.124295 0.139321 0.133786 0.128915 0.275407 0.276368 0.105825 0.100316 0.087804 0.087522 0.131777 0.133903 0.130420 0.133878 0.130388 0.131505 0.313446 0.262798 0.387945 0.331651 0.285317 0.123339 0.138789 0.128257 0.163380</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.kinetic">
                     <module>
                        <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                        <array dataType="xsd:integer" dictRef="x:serial" size="10">288 289 290 291 292 293 294 295 296 297</array>
                        <array dataType="xsd:string" dictRef="x:label" size="10">O O O O O V V V V V</array>
                        <array dataType="xsd:double" dictRef="g:orbitalener" size="10">-0.230897 -0.229197 -0.225907 -0.208157 -0.195133 -0.050498 -0.048594 -0.040949 -0.039910 -0.018901</array>
                        <array dataType="xsd:double" dictRef="g:kineticener" size="10">1.503449 1.384513 1.376383 1.741095 1.695674 1.741491 1.759072 1.864594 1.847582 1.844211</array>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:totalkineticener">3.874443141863D+03</scalar>
                  </module>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.7876 7.0721 -1.5340</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.6769</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-95.8130 -428.1022 -474.1308</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-93.7782 -4.1451 7.0655</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">236.8690 -95.4202 -141.4488 -93.7782 -4.1451 7.0655</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-67.9172 39.9654 7.0166 -239.9014 -133.5671 -256.1003 47.0613 47.6036 -38.5564 90.5356</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-229730.2363 -10666.8694 -6756.2088 -25746.7664 -3619.2259 -1666.7734 87.5285 204.4324 178.2819 -52551.6484 -65863.3535 -2988.4963 -641.6880 456.8196 -424.6918</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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