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               <parameter dictRef="cc:frameworkgroup">
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                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="58">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">1 1 2 2 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 15 15 16 16 17 17 18 19 19 20 20 20 21 22 22 22 23 23 24 24 25 25 26 26 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">5 11 14 20 18 23 5 6 7 8 29 30 9 10 31 32 33 34 35 36 12 37 13 38 15 39 40 14 41 14 42 16 17 18 43 19 44 21 21 45 22 46 47 48 49 50 51 24 25 26 52 27 53 28 54 28 55 56</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="58">1.4124 1.4075 1.351 1.4222 1.3679 1.3727 1.5318 1.5238 1.5293 1.533 1.0992 1.0977 1.3889 1.3987 1.0913 1.0915 1.0893 1.0914 1.0903 1.0907 1.3933 1.0816 1.3809 1.0828 1.5089 1.0969 1.0934 1.3892 1.0817 1.3953 1.0831 1.3906 1.391 1.3879 1.0836 1.3873 1.0831 1.3903 1.3873 1.0822 1.5081 1.0954 1.0949 1.0818 1.0903 1.0898 1.0906 1.3861 1.3893 1.389 1.0826 1.3864 1.0828 1.3874 1.082 1.3895 1.0821 1.0817</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="99">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="99">5 14 18 5 5 5 6 6 7 1 1 1 4 4 29 4 4 9 4 4 4 31 31 32 4 4 4 34 34 35 6 6 12 6 6 13 1 1 1 15 15 39 9 9 14 10 10 14 2 2 12 11 11 16 15 15 18 15 15 19 3 3 16 17 17 21 2 2 2 22 22 46 18 18 19 20 20 20 49 49 50 3 3 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="99">1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="99">11 20 23 6 7 8 7 8 8 4 29 30 29 30 30 9 10 10 31 32 33 32 33 33 34 35 36 35 36 36 12 37 37 13 38 38 15 39 40 39 40 40 14 41 41 14 42 42 12 13 13 16 17 17 18 43 43 19 44 44 16 21 21 21 45 45 22 46 47 46 47 47 19 48 48 49 50 51 50 51 51 24 25 25 26 52 52 27 53 53 28 54 54 28 55 55 27 56 56</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="99">113.9729 118.8541 120.6296 108.2405 109.9459 107.3969 112.6321 110.8238 107.6777 109.9499 109.8973 111.0154 109.6709 109.2592 106.9955 123.0862 120.1524 116.6742 110.9622 109.6779 113.6164 107.5017 107.572 107.2629 110.3636 112.7928 110.8065 107.2008 107.7139 107.7551 122.2878 120.4067 117.3053 122.0305 120.2488 117.7168 113.2851 111.4395 106.4613 109.7595 108.9684 106.6325 119.8781 118.613 121.5089 120.3281 120.0857 119.5856 124.8109 116.3887 118.7999 120.1783 120.4684 119.307 120.2179 120.732 119.0433 120.0232 119.9431 120.0333 115.9225 123.2974 120.7156 121.0043 119.8944 119.1013 108.0344 110.0516 110.347 110.654 110.2087 107.5562 118.7161 121.4459 119.8379 111.5296 109.2902 111.7102 107.7474 108.6175 107.7974 117.52 121.5274 120.8632 119.3497 120.0008 120.6473 119.2006 120.5962 120.203 120.4304 119.4261 120.1434 120.5791 119.2761 120.1441 119.5748 120.241 120.1838</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="99">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="135">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="135">11 11 11 5 5 5 20 20 14 14 14 23 23 18 18 6 6 6 7 7 7 8 8 8 5 5 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 10 10 4 4 9 9 6 6 37 37 6 6 38 38 1 1 39 39 40 40 9 9 41 41 10 10 42 42 11 11 17 17 11 11 16 16 15 15 43 43 15 15 44 44 3 3 16 16 17 17 45 45 2 2 2 46 46 46 47 47 47 3 3 25 25 3 3 24 24 23 23 52 52 23 23 53 53 24 24 54 54 25 25 55 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="135">1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="135">5 5 5 11 11 11 14 14 20 20 20 18 18 23 23 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 15 15 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="135">4 29 30 15 39 40 12 13 22 46 47 16 21 24 25 1 29 30 1 29 30 1 29 30 9 10 9 10 9 10 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 12 37 12 37 13 38 13 38 14 41 14 41 14 42 14 42 16 17 16 17 16 17 2 13 2 13 2 12 2 12 18 43 18 43 19 44 19 44 3 21 3 21 21 45 21 45 19 48 19 48 18 48 18 48 49 50 51 49 50 51 49 50 51 26 52 26 52 27 53 27 53 28 54 28 54 28 55 28 55 27 56 27 56 26 56 26 56</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="135">-160.2869 78.9014 -39.2661 81.4093 -42.952 -158.8446 8.6723 -171.5765 177.0335 56.1216 -62.4222 -160.1006 22.8064 -129.2416 54.1694 65.6219 -173.4303 -56.448 -57.7881 63.1597 -179.858 -174.675 -53.7271 63.2551 -105.5885 70.9017 16.1841 -167.3257 136.8852 -46.6246 -178.5429 -59.9211 60.1007 60.6559 179.2778 -60.7004 -61.8318 56.79 176.8118 64.2464 -55.6296 -176.5291 -177.7127 62.4113 -58.4882 -54.117 -173.993 65.1075 176.6168 -3.26 0.013 -179.8638 -177.0399 2.2235 -0.3306 178.9328 0.2212 -179.8134 -179.8984 0.067 0.4135 -179.8699 -178.8678 0.8489 40.38 -142.113 165.6494 -16.8435 -77.9227 99.5844 179.6028 -0.1428 -0.3616 179.8928 -179.9322 -0.1654 0.3497 -179.8834 176.5123 -2.5321 -1.0237 179.9319 -176.2142 3.532 1.3145 -178.9393 -177.2683 -0.0945 1.7922 178.966 -0.4959 179.4574 179.7581 -0.2886 177.8712 -2.0092 0.9124 -178.9679 -0.618 179.2643 179.4283 -0.6894 61.4329 -179.5379 -60.3344 -178.0312 -59.002 60.2015 -59.1979 59.8313 179.0348 -176.3783 3.0814 0.2347 179.6943 176.6496 -3.2087 0.1738 -179.6845 -0.5101 179.5451 -179.9662 0.089 -0.3129 179.9873 179.546 -0.1538 0.3739 -179.8624 -179.6817 0.082 0.0418 -179.722 179.7389 -0.0248</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="135">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="g:primbasis">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <list cmlx:templateRef="symmadaptcart">
                     <array dataType="xsd:integer" dictRef="cc:adapted" size="1">812</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <list cmlx:templateRef="symmadapt">
                     <array dataType="xsd:integer" dictRef="cc:adapted" size="1">784</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="g:primbasis">1232</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">812</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener">2695.3027488278</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">F</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=131</scalar>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">One-electron integral symmetry used in STVInt</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 784 RedAO= T EigKep= 1.06D-06 NBF= 784</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 780 1.00D-06 EigRej= 8.09D-07 NBFU= 780</array>
                  </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.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 18 out of a maximum of 302</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="162">0.00290 0.00329 0.00387 0.00470 0.00613 0.00654 0.00888 0.01073 0.01525 0.01609 0.01926 0.01986 0.02161 0.02180 0.02198 0.02204 0.02207 0.02214 0.02217 0.02229 0.02230 0.02236 0.02237 0.02243 0.02243 0.02246 0.02247 0.02249 0.02254 0.02256 0.02259 0.02265 0.02272 0.02285 0.02481 0.02969 0.03598 0.04236 0.04924 0.05068 0.05378 0.05394 0.05421 0.05594 0.05640 0.05701 0.05733 0.05879 0.05892 0.05971 0.06745 0.07256 0.07641 0.09979 0.11253 0.11457 0.11990 0.13755 0.14152 0.14691 0.15049 0.15802 0.15897 0.15971 0.15992 0.15999 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16003 0.16007 0.16017 0.16022 0.16031 0.16065 0.16127 0.16364 0.16625 0.18742 0.21521 0.21941 0.22028 0.22045 0.22068 0.22473 0.23130 0.23319 0.23371 0.23470 0.23950 0.24263 0.24616 0.25330 0.25877 0.27849 0.28712 0.29498 0.29831 0.30233 0.31194 0.31586 0.32121 0.32950 0.33758 0.33935 0.34061 0.34215 0.34293 0.34442 0.34643 0.34655 0.34694 0.34733 0.34793 0.34843 0.34897 0.34951 0.35064 0.35578 0.35632 0.35662 0.35684 0.35693 0.35726 0.35736 0.35748 0.35770 0.35808 0.35886 0.35950 0.36146 0.37297 0.41197 0.42662 0.43128 0.43173 0.43262 0.43378 0.43651 0.44767 0.45855 0.46596 0.47064 0.47327 0.47384 0.47566 0.47633 0.47740 0.47779 0.47937 0.48575 0.49843 0.50539 0.52568 0.54936 0.59478 7.23076</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-4.61717759e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
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                  <module cmlx:templateRef="l103.itemconverge">
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                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
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                        <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">-2.308593e-08</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="58">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">1 1 2 2 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 15 15 16 16 17 17 18 19 19 20 20 20 21 22 22 22 23 23 24 24 25 25 26 26 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">5 11 14 20 18 23 5 6 7 8 29 30 9 10 31 32 33 34 35 36 12 37 13 38 15 39 40 14 41 14 42 16 17 18 43 19 44 21 21 45 22 46 47 48 49 50 51 24 25 26 52 27 53 28 54 28 55 56</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="58">1.4336 1.4278 1.3718 1.4428 1.3871 1.3923 1.5408 1.5361 1.5385 1.5441 1.0983 1.0956 1.3962 1.4057 1.0935 1.0936 1.0906 1.0936 1.0921 1.0932 1.3994 1.0821 1.3876 1.0832 1.5159 1.0964 1.0938 1.3943 1.0817 1.3989 1.0837 1.3957 1.3981 1.3926 1.083 1.3944 1.0846 1.3957 1.3943 1.0843 1.5132 1.095 1.0948 1.0818 1.0932 1.0932 1.0917 1.3904 1.3932 1.3954 1.0834 1.3928 1.0825 1.3946 1.084 1.3968 1.0841 1.0838</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="99">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="99">5 14 18 5 5 5 6 6 7 1 1 1 4 4 29 4 4 9 4 4 4 31 31 32 4 4 4 34 34 35 6 6 12 6 6 13 1 1 1 15 15 39 9 9 14 10 10 14 2 2 12 11 11 16 15 15 18 15 15 19 3 3 16 17 17 21 2 2 2 22 22 46 18 18 19 20 20 20 49 49 50 3 3 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="99">1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="99">11 20 23 6 7 8 7 8 8 4 29 30 29 30 30 9 10 10 31 32 33 32 33 33 34 35 36 35 36 36 12 37 37 13 38 38 15 39 40 39 40 40 14 41 41 14 42 42 12 13 13 16 17 17 18 43 43 19 44 44 16 21 21 21 45 45 22 46 47 46 47 47 19 48 48 49 50 51 50 51 51 24 25 25 26 52 52 27 53 53 28 54 54 28 55 55 27 56 56</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="99">113.4499 118.5584 120.3725 108.458 109.4842 107.2477 112.6871 110.8775 107.9411 110.1963 108.8863 110.0016 110.0257 109.51 108.1898 122.8701 120.2144 116.8223 110.7126 109.4697 112.5282 108.0937 108.2829 107.6087 110.1071 112.3952 110.2571 107.6315 108.1648 108.1503 122.1997 120.3434 117.4548 121.9117 120.0863 117.9961 113.3555 110.5341 105.5271 110.1897 109.3359 107.642 119.665 119.2735 121.0614 120.1618 120.8083 119.0236 124.6197 116.1437 119.2353 119.9008 120.6017 119.4522 120.0329 120.8059 119.161 119.9802 119.8309 120.1887 115.6177 123.3609 120.9466 120.8906 119.9579 119.1515 107.3888 108.9058 109.5783 111.3072 110.9846 108.6405 118.684 120.7817 120.5342 110.7789 109.495 110.8407 108.3263 108.8789 108.453 117.4017 121.1944 121.2792 119.2202 119.3736 121.4056 119.024 119.7506 121.2246 120.2571 119.5191 120.2238 120.459 119.4202 120.1176 119.758 120.1492 120.0918</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="99">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="134">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="134">11 11 11 5 5 5 20 20 14 14 14 23 23 18 18 6 6 6 7 7 7 8 8 8 5 5 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 10 10 4 4 9 9 6 6 37 37 6 6 38 38 1 1 39 39 40 40 9 9 41 41 10 10 42 42 11 11 17 17 11 11 16 16 15 15 43 43 15 15 44 44 3 3 16 16 17 17 45 45 2 2 2 46 46 46 47 47 47 3 3 25 25 3 3 24 24 23 23 52 52 23 23 53 53 24 24 54 54 25 25 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="134">1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="134">5 5 5 11 11 11 14 14 20 20 20 18 18 23 23 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 15 15 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="134">4 29 30 15 39 40 12 13 22 46 47 16 21 24 25 1 29 30 1 29 30 1 29 30 9 10 9 10 9 10 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 12 37 12 37 13 38 13 38 14 41 14 41 14 42 14 42 16 17 16 17 16 17 2 13 2 13 2 12 2 12 18 43 18 43 19 44 19 44 3 21 3 21 21 45 21 45 19 48 19 48 18 48 18 48 49 50 51 49 50 51 49 50 51 26 52 26 52 27 53 27 53 28 54 28 54 28 55 28 55 27 56 27 56 26 56 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="134">-158.8448 80.3924 -38.0082 79.08 -45.1961 -161.2971 13.7161 -166.7192 175.0042 54.3577 -64.3537 -163.6923 19.4319 -126.1419 57.8685 66.9093 -173.0134 -54.2213 -56.4172 63.6601 -177.5478 -173.288 -53.2107 65.5814 -104.3929 71.9813 16.9836 -166.6422 138.1001 -45.5257 -179.4637 -60.3959 59.2084 59.7449 178.8127 -61.583 -63.031 56.0368 175.6411 64.8319 -55.1496 -175.8945 -176.9241 63.0943 -57.6505 -53.0484 -173.0299 66.2253 176.6669 -2.7983 0.1778 -179.2875 -177.2514 1.8449 -0.6637 178.4327 0.3692 -179.5084 179.8491 -0.0284 0.5999 179.6728 -178.5145 0.5583 40.7869 -141.6746 165.2498 -17.2116 -76.635 100.9035 179.1084 -0.4438 -1.0163 179.4316 -179.6165 -0.0271 1.2941 -179.1164 176.4857 -3.7302 -1.0813 178.7028 -176.3445 3.4993 1.205 -178.9511 -176.8483 0.1093 3.3641 -179.6783 -0.36 179.6285 179.7967 -0.2148 177.4484 -2.6262 0.7332 -179.3414 -0.6066 179.4678 179.4048 -0.5208 61.5451 -179.043 -59.4358 -179.3384 -59.9265 59.6807 -58.2039 61.208 -179.1848 -176.2127 3.4997 -0.2267 179.4857 176.3848 -3.2845 0.551 -179.1183 -0.2352 179.719 -179.9416 0.0127 -0.4172 -179.7636 179.2471 -0.0993 0.3638 179.9862 -179.5901 0.0323 -0.0336 -179.6562 179.3083</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="134">-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0689014788</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C25H28O3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.476131"
                                 y3="0.914081"
                                 z3="-0.9813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.664638"
                                 y3="-2.392443"
                                 z3="0.232636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.576805"
                                 y3="0.900347"
                                 z3="-0.884725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.861117"
                                 y3="-1.017632"
                                 z3="0.410824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.913548"
                                 y3="0.509195"
                                 z3="0.299194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.402628"
                                 y3="-1.451828"
                                 z3="0.331901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.723501"
                                 y3="-1.650531"
                                 z3="-0.682056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.470895"
                                 y3="-1.399435"
                                 z3="1.764482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.849729"
                                 y3="-2.051109"
                                 z3="-0.792468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.53251"
                                 y3="-1.187815"
                                 z3="1.394669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.071802"
                                 y3="2.260631"
                                 z3="-1.048219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.497952"
                                 y3="-2.378987"
                                 z3="-0.872327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.190802"
                                 y3="-1.50993"
                                 z3="1.340075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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1.60294 1.60853 1.61644 1.61734 1.62020 1.63002 1.63129 1.64113 1.64447 1.65318 1.65823 1.66586 1.67021 1.67341 1.68089 1.68522 1.69121 1.69492 1.70508 1.70712 1.71177 1.71726 1.71896 1.72348 1.73191 1.74012 1.74353 1.75015 1.75494 1.75932 1.76566 1.77173 1.77485 1.77749 1.78675 1.79166 1.80205 1.80817 1.80931 1.81848 1.82110 1.82514 1.83275 1.83805 1.84740 1.85323 1.86289 1.86851 1.88365 1.88535 1.89187 1.89669 1.90941 1.91766 1.92113 1.92133 1.93346 1.94127 1.94379 1.95032 1.95600 1.96297 1.96874 1.97432 1.97770 1.98234 1.98790 1.99678 2.00570 2.01112 2.01528 2.02760 2.03028 2.03783 2.03982 2.04938 2.05088 2.05971 2.06774 2.07330 2.08483 2.09176 2.09872 2.10350 2.11174 2.11524 2.12750 2.13346 2.13881 2.14938 2.15494 2.17551 2.17638 2.19480 2.19894 2.21081 2.22155 2.23111 2.23775 2.24003 2.25411 2.25693 2.26963 2.28933 2.30033 2.30256 2.31672 2.34353 2.35039 2.35975 2.36352 2.37021 2.37874 2.39148 2.41870 2.42329 2.42587 2.43476 2.43853 2.44854 2.46326 2.47106 2.48289 2.49093 2.50722 2.51719 2.52362 2.52418 2.53010 2.53364 2.53971 2.54819 2.55968 2.56230 2.57087 2.57933 2.58597 2.60405 2.62147 2.63545 2.64381 2.64436 2.65325 2.66111 2.67279 2.67593 2.68277 2.68778 2.70011 2.70577 2.71172 2.72529 2.72933 2.73981 2.74217 2.74572 2.75178 2.76219 2.76803 2.77000 2.77138 2.77770 2.78410 2.79465 2.79631 2.79990 2.80907 2.81477 2.82471 2.82881 2.83328 2.83643 2.84211 2.85297 2.85553 2.86471 2.86730 2.87520 2.87714 2.88259 2.89250 2.90728 2.91243 2.91375 2.92270 2.92696 2.93702 2.94928 2.95717 2.95956 2.97389 2.98198 2.99728 3.00050 3.00111 3.01065 3.02626 3.03758 3.05953 3.07854 3.08625 3.10154 3.10398 3.11477 3.12521 3.12944 3.14114 3.15770 3.16985 3.18064 3.19086 3.20187 3.21463 3.22876 3.24560 3.25582 3.26484 3.27754 3.29292 3.31312 3.31783 3.33492 3.35307 3.36189 3.38065 3.39362 3.41755 3.42064 3.43988 3.46091 3.48048 3.50017 3.54674 3.55532 3.56366 3.58489 3.61828 3.64362 3.67539 3.68096 3.70678 3.70983 3.74472 3.76159 3.80204 3.82259 3.82720 3.83182 3.83254 3.84650 3.84858 3.85218 3.86211 3.88689 4.00135 4.02814 4.03777 4.04749 4.09550 4.09956 4.10552 4.14362 4.15911 4.17143 4.18036 4.19849 4.20502 4.21865 4.24502 4.28143 4.30764 4.31358 4.34104 4.38483 4.48048 4.86030 4.87573 4.88179 5.13426 5.20618 5.22904 5.46684 5.47946 5.51315 5.73723 5.85309 5.93209 23.65064 23.66636 23.68396 23.85438 23.89124 23.90632 23.91902 23.97816 23.98071 23.99184 23.99808 24.00559 24.00950 24.01372 24.01562 24.01909 24.10060 24.10139 24.10595 24.12246 24.12942 24.14452 24.21810 24.22216 24.22574 49.98356 49.99112 50.01292</array>
                  <module cmlx:templateRef="l601.state">
                     <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.4665 1.3978 0.8233</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.6880</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-145.3777 -162.1604 -160.2232</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-7.2279 -6.7939 10.2956</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.5427 -6.2399 -4.3028 -7.2279 -6.7939 10.2956</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">44.4727 20.3032 -2.2131 -17.4830 9.8723 9.5130 21.8345 -9.8488 -15.9281 8.1330</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8659.0371 -4068.5648 -1099.2023 -120.7870 -112.6966 -184.4899 148.3654 24.1175 9.8414 -2230.1103 -1678.6718 -887.2422 14.1636 -13.2902 -23.1714</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C25H28O3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.521435"
                                 y3="0.932277"
                                 z3="-1.01642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.677152"
                                 y3="-2.423481"
                                 z3="0.257424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.558081"
                                 y3="0.858307"
                                 z3="-0.859501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.884629"
                                 y3="-1.025494"
                                 z3="0.394181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.943929"
                                 y3="0.510411"
                                 z3="0.286988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.41333"
                                 y3="-1.461415"
                                 z3="0.324788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.742067"
                                 y3="-1.651133"
                                 z3="-0.719586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.5103"
                                 y3="-1.414224"
                                 z3="1.751263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.846455"
                                 y3="-2.037049"
                                 z3="-0.813918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.551979"
                                 y3="-1.219608"
                                 z3="1.409083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.09034"
                                 y3="2.292692"
                                 z3="-1.061325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.488304"
                                 y3="-2.366435"
                                 z3="-0.885583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.204531"
                                 y3="-1.547554"
                                 z3="1.36274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.339017"
                                 y3="-2.125277"
                                 z3="0.210485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.682524"
                                 y3="2.494622"
                                 z3="-0.53664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.682787"
                                 y3="1.574139"
                                 z3="-0.854691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.361138"
                                 y3="3.623578"
                                 z3="0.222817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.626859"
                                 y3="1.794931"
                                 z3="-0.435711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.04574"
                                 y3="3.835127"
                                 z3="0.634421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.355934"
                                 y3="-2.744348"
                                 z3="-0.974634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.961737"
                                 y3="2.929178"
                                 z3="0.305421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.825722"
                                 y3="-2.905275"
                                 z3="-0.652561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.804073"
                                 y3="0.775912"
                                 z3="-0.243674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.92742"
                                 y3="0.852501"
                                 z3="-1.059497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.918524"
                                 y3="0.540142"
                                 z3="1.12461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.192774"
                                 y3="0.694374"
                                 z3="-0.492974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.186679"
                                 y3="0.390597"
                                 z3="1.680811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.326158"
                                 y3="0.467232"
                                 z3="0.876532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.970933"
                                 y3="0.860018"
                                 z3="0.458285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.298894"
                                 y3="0.955791"
                                 z3="1.052414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.721795"
                                 y3="-2.74265"
                                 z3="-0.65632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.77958"
                                 y3="-1.323674"
                                 z3="-0.608337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.409301"
                                 y3="-1.359972"
                                 z3="-1.716538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.570763"
                                 y3="-1.14751"
                                 z3="1.766506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.029774"
                                 y3="-0.9080"
                                 z3="2.591245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.427749"
                                 y3="-2.492493"
                                 z3="1.91111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.455063"
                                 y3="-2.237186"
                                 z3="-1.686012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.930696"
                                 y3="-0.751471"
                                 z3="2.30955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.792385"
                                 y3="2.936683"
                                 z3="-0.518711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.127696"
                                 y3="2.576992"
                                 z3="-2.11687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.097275"
                                 y3="-2.803408"
                                 z3="-1.79453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.444584"
                                 y3="-1.348312"
                                 z3="2.207384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.911354"
                                 y3="0.681631"
                                 z3="-1.423884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.136503"
                                 y3="4.334052"
                                 z3="0.487959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.204216"
                                 y3="4.713948"
                                 z3="1.218304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.192212"
                                 y3="-1.933038"
                                 z3="-1.691619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.94244"
                                 y3="-3.668385"
                                 z3="-1.391391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="1.981915"
                                 y3="3.10338"
                                 z3="0.620478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="3.980377"
                                 y3="-3.724577"
                                 z3="0.054527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="4.377117"
                                 y3="-3.133112"
                                 z3="-1.568596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="4.232177"
                                 y3="-1.987224"
                                 z3="-0.22386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="3.802186"
                                 y3="1.028777"
                                 z3="-2.121091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="2.026643"
                                 y3="0.471038"
                                 z3="1.734253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="6.071604"
                                 y3="0.748614"
                                 z3="-1.125231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="4.283037"
                                 y3="0.203082"
                                 z3="2.744201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="6.30981"
                                 y3="0.344441"
                                 z3="1.314682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C25H28O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">348.26569999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi" inline="InChI=1/25C.3O.28H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N: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;1;2;3;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/rA:56nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.5214,.9323,-1.0164;1.6772,-2.4235,.2574;1.5581,.8583,-.8595;-3.8846,-1.0255,.3942;-3.9439,.5104,.287;-2.4133,-1.4614,.3248;-4.7421,-1.6511,-.7196;-4.5103,-1.4142,1.7513;-1.8465,-2.037,-.8139;-1.552,-1.2196,1.4091;-3.0903,2.2927,-1.0613;-.4883,-2.3664,-.8856;-.2045,-1.5476,1.3627;.339,-2.1253,.2105;-1.6825,2.4946,-.5366;-.6828,1.5741,-.8547;-1.3611,3.6236,.2228;.6269,1.7949,-.4357;-.0457,3.8351,.6344;2.3559,-2.7443,-.9746;.9617,2.9292,.3054;3.8257,-2.9053,-.6526;2.8041,.7759,-.2437;3.9274,.8525,-1.0595;2.9185,.5401,1.1246;5.1928,.6944,-.493;4.1867,.3906,1.6808;5.3262,.4672,.8765;-4.9709,.86,.4583;-3.2989,.9558,1.0524;-4.7218,-2.7426,-.6563;-5.7796,-1.3237,-.6083;-4.4093,-1.36,-1.7165;-5.5708,-1.1475,1.7665;-4.0298,-.908,2.5912;-4.4277,-2.4925,1.9111;-2.4551,-2.2372,-1.686;-1.9307,-.7515,2.3096;-3.7924,2.9367,-.5187;-3.1277,2.577,-2.1169;-.0973,-2.8034,-1.7945;.4446,-1.3483,2.2074;-.9114,.6816,-1.4239;-2.1365,4.3341,.488;.2042,4.7139,1.2183;2.1922,-1.933,-1.6916;1.9424,-3.6684,-1.3914;1.9819,3.1034,.6205;3.9804,-3.7246,.0545;4.3771,-3.1331,-1.5686;4.2322,-1.9872,-.2239;3.8022,1.0288,-2.1211;2.0266,.471,1.7343;6.0716,.7486,-1.1252;4.283,.2031,2.7442;6.3098,.3444,1.3147;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2828023 0.1353360 0.1042303</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 810 809 810 810 810 MxSgAt= 56 MxSgA2= 56.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">One-electron integral symmetry used in STVInt</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 784 RedAO= T EigKep= 1.13D-06 NBF= 784</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 780 1.00D-06 EigRej= 8.41D-07 NBFU= 780</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 810 809 809 810 810 MxSgAt= 56 MxSgA2= 56.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.83532285e-01 5.49942299e-01 3.23912533e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="56">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="56">8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001759580 0.000289484 -0.011115659</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009400894 -0.003772584 0.005584482</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001670741 -0.000631299 -0.012262648</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000436734 -0.001198227 -0.000755803</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004272094 -0.006452923 0.008648427</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000090669 -0.000484331 -0.000119238</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003624985 0.000714931 -0.004395895</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002561095 -0.003876743 0.003757873</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002804955 0.000914007 -0.004316576</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000942898 -0.000921078 0.005165073</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000451558 0.010715890 0.005010170</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001240112 0.001181896 -0.005928330</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002434850 -0.001908234 0.003996373</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008602544 0.001149209 0.001921711</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000641988 -0.000082755 -0.000437826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001612783 -0.000740255 -0.005337363</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003851405 0.001828850 0.003321301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005921511 0.001542402 0.004363633</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000993810 0.002018243 0.004515149</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004601566 0.002749104 -0.009416738</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004746065 0.001030355 0.003115461</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003919887 0.000251922 0.000406286</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006613110 -0.001702494 0.002830030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000755947 0.002708277 -0.003956242</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003942120 -0.003040911 0.002885236</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004123580 0.001990509 -0.002334613</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000149231 -0.003139564 0.003637092</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004593943 -0.001582431 0.001362566</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000650444 0.001264897 -0.000831868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001028413 0.001072030 -0.001138130</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000631281 -0.001741843 -0.000385250</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001505924 0.000463772 0.000800526</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001109440 0.001521060 0.000562262</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001734634 0.000567836 0.000033142</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000913221 0.000366186 0.001112759</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000640895 -0.001197133 -0.001371301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000279775 0.000381349 -0.000199927</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000408117 0.000181600 0.000255795</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000861164 -0.001250068 0.000006968</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000026547 0.000053417 -0.001531504</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000944739 -0.000083367 0.000347290</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001474360 0.000233258 -0.000360210</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000025995 -0.000883655 0.000604831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001062186 0.000309371 0.000487777</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000319060 0.000599711 0.001446756</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000898629 0.000886162 0.001597035</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001239163 -0.001231826 0.000346841</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000546974 -0.000823857 -0.001075213</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000773127 -0.002145868 0.000725135</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000990394 0.000740649 -0.002272695</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000788561 0.000869687 0.001562978</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001520258 0.000379857 -0.000296044</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000898866 0.000907261 -0.001270539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001203730 0.000649785 -0.000665764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000153997 -0.001169778 0.000932350</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001375339 -0.000471744 0.000432067</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.012262648</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.003020327</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /usr/local/gaussian/gaussian16/g16/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.56811008607</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.56811182508</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001739013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.56811180164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000023447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.56811185844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000056801</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.56811185869</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000255</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.56811185902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.56811185869</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000332</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.56811185899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000307</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1195.56811186</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.190264882898e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.155943914764e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.084186612727e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NGot=  4246732800 LenX=  4245385498 LenY=  4244725342</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /usr/local/gaussian/gaussian16/g16/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT350790.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2023-05-13T04:21:57.000</scalar>
               </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="56">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="56">O O O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="56">-0.114276 -0.031398 0.091793 0.201323 -0.478239 0.944762 -0.513691 -0.419567 -0.419152 -0.624076 -0.309602 -0.091894 -0.424776 -0.195367 0.467535 0.150612 -0.404164 -0.440209 -0.350975 0.027160 0.056072 -0.794714 -0.412698 -0.114473 0.384031 -0.212233 -0.495359 -0.097914 0.172891 0.166104 0.157507 0.159754 0.156458 0.159304 0.157032 0.161313 0.150575 0.149388 0.162393 0.202853 0.162744 0.163477 0.157854 0.151882 0.163057 0.180849 0.175656 0.181644 0.159892 0.169261 0.168406 0.163905 0.173992 0.165962 0.165791 0.161545</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="101">-19.16843 -19.15031 -19.12879 -10.24237 -10.23889 -10.23109 -10.21811 -10.21705 -10.20864 -10.18634 -10.18527 -10.17918 -10.17909 -10.17864 -10.17747 -10.17732 -10.17517 -10.17449 -10.17319 -10.17149 -10.17051 -10.17021 -10.17006 -10.16871 -10.16786 -10.15419 -10.15201 -10.14920 -1.08362 -1.06128 -1.03616 -0.86989 -0.86051 -0.85613 -0.81472 -0.77566 -0.76921 -0.76548 -0.75541 -0.74757 -0.73070 -0.71844 -0.70118 -0.68299 -0.65168 -0.63854 -0.63726 -0.61842 -0.60929 -0.60231 -0.58776 -0.57803 -0.55054 -0.54253 -0.53378 -0.51246 -0.49850 -0.49067 -0.48870 -0.48227 -0.47859 -0.47369 -0.47011 -0.46078 -0.45206 -0.44768 -0.44263 -0.43223 -0.42890 -0.42159 -0.42007 -0.41427 -0.40605 -0.40424 -0.40378 -0.39863 -0.39513 -0.38104 -0.37993 -0.37459 -0.37276 -0.37119 -0.36425 -0.36220 -0.35967 -0.35258 -0.34821 -0.33850 -0.33609 -0.33410 -0.32840 -0.32337 -0.31058 -0.30858 -0.26990 -0.26485 -0.25893 -0.25826 -0.25251 -0.23080 -0.22144</array>
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3.84299 3.84889 3.85642 3.88208 3.99696 4.02083 4.03306 4.04038 4.07953 4.08314 4.08766 4.13690 4.15285 4.16811 4.17489 4.19342 4.19533 4.21304 4.22448 4.26484 4.28493 4.29456 4.31768 4.36674 4.45553 4.84801 4.86304 4.86763 5.14330 5.19967 5.23045 5.44083 5.45388 5.50017 5.69189 5.81528 5.89154 23.64725 23.66488 23.67547 23.82918 23.87946 23.89032 23.90912 23.96419 23.96522 23.97824 23.98281 23.99177 23.99576 23.99956 24.00317 24.00590 24.07827 24.07969 24.08351 24.10034 24.10867 24.12151 24.19240 24.19637 24.20036 49.97906 49.98616 50.00445</array>
                     <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="56">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="56">O O O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="56">-0.140710 -0.051272 0.086380 0.231290 -0.493542 0.950829 -0.511109 -0.420537 -0.424205 -0.631846 -0.316617 -0.104925 -0.404557 -0.198265 0.480269 0.071259 -0.387245 -0.378148 -0.389048 0.031100 0.065531 -0.789915 -0.408749 -0.137613 0.450914 -0.212448 -0.537506 -0.102023 0.176110 0.169836 0.157739 0.160403 0.156553 0.160796 0.157805 0.162731 0.152836 0.152163 0.165139 0.203789 0.163652 0.164712 0.159977 0.154347 0.165732 0.183018 0.177999 0.183628 0.161136 0.171486 0.163525 0.167046 0.180253 0.168249 0.168094 0.163956</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.40766745e-01 6.71503884e-01 3.46899787e-01</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">0.6120 1.7068 0.8817</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.0162</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-144.3002 -163.5290 -160.1911</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.7351 -7.3687 10.2083</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.7066 -7.5222 -4.1844 -6.7351 -7.3687 10.2083</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">50.8156 26.6666 -2.7007 -20.9749 12.4139 11.6786 23.2231 -9.3108 -15.5757 7.2230</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8755.9433 -4041.0687 -1106.6500 -108.1709 -123.8233 -184.8673 150.3003 21.9746 6.0069 -2249.5510 -1705.5863 -876.6253 10.2205 -14.5717 -23.0161</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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                        x3="4.232177"
                        y3="-1.987224"
                        z3="-0.22386">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a52"
                        x3="3.802186"
                        y3="1.028777"
                        z3="-2.121091">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a53"
                        x3="2.026643"
                        y3="0.471038"
                        z3="1.734253">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a54"
                        x3="6.071604"
                        y3="0.748614"
                        z3="-1.125231">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a55"
                        x3="4.283037"
                        y3="0.203082"
                        z3="2.744201">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a56"
                        x3="6.30981"
                        y3="0.344441"
                        z3="1.314682">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray/>
               <formula concise="C25H28O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">348.26569999999975</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1/25C.3O.28H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N: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;1;2;3;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/rA:56nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.5214,.9323,-1.0164;1.6772,-2.4235,.2574;1.5581,.8583,-.8595;-3.8846,-1.0255,.3942;-3.9439,.5104,.287;-2.4133,-1.4614,.3248;-4.7421,-1.6511,-.7196;-4.5103,-1.4142,1.7513;-1.8465,-2.037,-.8139;-1.552,-1.2196,1.4091;-3.0903,2.2927,-1.0613;-.4883,-2.3664,-.8856;-.2045,-1.5476,1.3627;.339,-2.1253,.2105;-1.6825,2.4946,-.5366;-.6828,1.5741,-.8547;-1.3611,3.6236,.2228;.6269,1.7949,-.4357;-.0457,3.8351,.6344;2.3559,-2.7443,-.9746;.9617,2.9292,.3054;3.8257,-2.9053,-.6526;2.8041,.7759,-.2437;3.9274,.8525,-1.0595;2.9185,.5401,1.1246;5.1928,.6944,-.493;4.1867,.3906,1.6808;5.3262,.4672,.8765;-4.9709,.86,.4583;-3.2989,.9558,1.0524;-4.7218,-2.7426,-.6563;-5.7796,-1.3237,-.6083;-4.4093,-1.36,-1.7165;-5.5708,-1.1475,1.7665;-4.0298,-.908,2.5912;-4.4277,-2.4925,1.9111;-2.4551,-2.2372,-1.686;-1.9307,-.7515,2.3096;-3.7924,2.9367,-.5187;-3.1277,2.577,-2.1169;-.0973,-2.8034,-1.7945;.4446,-1.3483,2.2074;-.9114,.6816,-1.4239;-2.1365,4.3341,.488;.2042,4.7139,1.2183;2.1922,-1.933,-1.6916;1.9424,-3.6684,-1.3914;1.9819,3.1034,.6205;3.9804,-3.7246,.0545;4.3771,-3.1331,-1.5686;4.2322,-1.9872,-.2239;3.8022,1.0288,-2.1211;2.0266,.471,1.7343;6.0716,.7486,-1.1252;4.283,.2031,2.7442;6.3098,.3444,1.3147;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Optimization Etofenprox/ CONF9 water</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 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 cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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 cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /usr/local/gaussian/gaussian16/g16/l101.exe)</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Structure from the checkpoint file:  "/home/valentin/Almacen/Insecticides/G3/Etofenprox/gaussian/water/CONF9/opt-b3lyp-pople.chk"</scalar>
                  </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="58">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">1 1 2 2 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 15 15 16 16 17 17 18 19 19 20 20 20 21 22 22 22 23 23 24 24 25 25 26 26 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">5 11 14 20 18 23 5 6 7 8 29 30 9 10 31 32 33 34 35 36 12 37 13 38 15 39 40 14 41 14 42 16 17 18 43 19 44 21 21 45 22 46 47 48 49 50 51 24 25 26 52 27 53 28 54 28 55 56</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="58">1.4336 1.4278 1.3718 1.4428 1.3871 1.3923 1.5408 1.5361 1.5385 1.5441 1.0983 1.0956 1.3962 1.4057 1.0935 1.0936 1.0906 1.0936 1.0921 1.0932 1.3994 1.0821 1.3876 1.0832 1.5159 1.0964 1.0938 1.3943 1.0817 1.3989 1.0837 1.3957 1.3981 1.3926 1.083 1.3944 1.0846 1.3957 1.3943 1.0843 1.5132 1.095 1.0948 1.0818 1.0932 1.0932 1.0917 1.3904 1.3932 1.3954 1.0834 1.3928 1.0825 1.3946 1.084 1.3968 1.0841 1.0838</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="99">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="99">5 14 18 5 5 5 6 6 7 1 1 1 4 4 29 4 4 9 4 4 4 31 31 32 4 4 4 34 34 35 6 6 12 6 6 13 1 1 1 15 15 39 9 9 14 10 10 14 2 2 12 11 11 16 15 15 18 15 15 19 3 3 16 17 17 21 2 2 2 22 22 46 18 18 19 20 20 20 49 49 50 3 3 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="99">1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="99">11 20 23 6 7 8 7 8 8 4 29 30 29 30 30 9 10 10 31 32 33 32 33 33 34 35 36 35 36 36 12 37 37 13 38 38 15 39 40 39 40 40 14 41 41 14 42 42 12 13 13 16 17 17 18 43 43 19 44 44 16 21 21 21 45 45 22 46 47 46 47 47 19 48 48 49 50 51 50 51 51 24 25 25 26 52 52 27 53 53 28 54 54 28 55 55 27 56 56</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="99">113.4499 118.5584 120.3725 108.458 109.4842 107.2477 112.6871 110.8775 107.9411 110.1963 108.8863 110.0016 110.0257 109.51 108.1898 122.8701 120.2144 116.8223 110.7126 109.4697 112.5282 108.0937 108.2829 107.6087 110.1071 112.3952 110.2571 107.6315 108.1648 108.1503 122.1997 120.3434 117.4548 121.9117 120.0863 117.9961 113.3555 110.5341 105.5271 110.1897 109.3359 107.642 119.665 119.2735 121.0614 120.1618 120.8083 119.0236 124.6197 116.1437 119.2353 119.9008 120.6017 119.4522 120.0329 120.8059 119.161 119.9802 119.8309 120.1887 115.6177 123.3609 120.9466 120.8906 119.9579 119.1515 107.3888 108.9058 109.5783 111.3072 110.9846 108.6405 118.684 120.7817 120.5342 110.7789 109.495 110.8407 108.3263 108.8789 108.453 117.4017 121.1944 121.2792 119.2202 119.3736 121.4056 119.024 119.7506 121.2246 120.2571 119.5191 120.2238 120.459 119.4202 120.1176 119.758 120.1492 120.0918</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="99">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="135">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="135">11 11 11 5 5 5 20 20 14 14 14 23 23 18 18 6 6 6 7 7 7 8 8 8 5 5 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 10 10 4 4 9 9 6 6 37 37 6 6 38 38 1 1 39 39 40 40 9 9 41 41 10 10 42 42 11 11 17 17 11 11 16 16 15 15 43 43 15 15 44 44 3 3 16 16 17 17 45 45 2 2 2 46 46 46 47 47 47 3 3 25 25 3 3 24 24 23 23 52 52 23 23 53 53 24 24 54 54 25 25 55 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="135">1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="135">5 5 5 11 11 11 14 14 20 20 20 18 18 23 23 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 15 15 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="135">4 29 30 15 39 40 12 13 22 46 47 16 21 24 25 1 29 30 1 29 30 1 29 30 9 10 9 10 9 10 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 12 37 12 37 13 38 13 38 14 41 14 41 14 42 14 42 16 17 16 17 16 17 2 13 2 13 2 12 2 12 18 43 18 43 19 44 19 44 3 21 3 21 21 45 21 45 19 48 19 48 18 48 18 48 49 50 51 49 50 51 49 50 51 26 52 26 52 27 53 27 53 28 54 28 54 28 55 28 55 27 56 27 56 26 56 26 56</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="135">-158.8448 80.3924 -38.0082 79.08 -45.1961 -161.2971 13.7161 -166.7192 175.0042 54.3577 -64.3537 -163.6923 19.4319 -126.1419 57.8685 66.9093 -173.0134 -54.2213 -56.4172 63.6601 -177.5478 -173.288 -53.2107 65.5814 -104.3929 71.9813 16.9836 -166.6422 138.1001 -45.5257 -179.4637 -60.3959 59.2084 59.7449 178.8127 -61.583 -63.031 56.0368 175.6411 64.8319 -55.1496 -175.8945 -176.9241 63.0943 -57.6505 -53.0484 -173.0299 66.2253 176.6669 -2.7983 0.1778 -179.2875 -177.2514 1.8449 -0.6637 178.4327 0.3692 -179.5084 179.8491 -0.0284 0.5999 179.6728 -178.5145 0.5583 40.7869 -141.6746 165.2498 -17.2116 -76.635 100.9035 179.1084 -0.4438 -1.0163 179.4316 -179.6165 -0.0271 1.2941 -179.1164 176.4857 -3.7302 -1.0813 178.7028 -176.3445 3.4993 1.205 -178.9511 -176.8483 0.1093 3.3641 -179.6783 -0.36 179.6285 179.7967 -0.2148 177.4484 -2.6262 0.7332 -179.3414 -0.6066 179.4678 179.4048 -0.5208 61.5451 -179.043 -59.4358 -179.3384 -59.9265 59.6807 -58.2039 61.208 -179.1848 -176.2127 3.4997 -0.2267 179.4857 176.3848 -3.2845 0.551 -179.1183 -0.2352 179.719 -179.9416 0.0127 -0.4172 -179.7636 179.2471 -0.0993 0.3638 179.9862 -179.5901 0.0323 -0.0336 -179.6562 179.3083 -0.3143</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="135">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="162">0.00126 0.00249 0.00256 0.00310 0.00361 0.00544 0.00627 0.00655 0.01250 0.01536 0.01579 0.01647 0.01726 0.01736 0.01745 0.01750 0.01800 0.01849 0.01937 0.02069 0.02137 0.02190 0.02228 0.02279 0.02335 0.02396 0.02463 0.02505 0.02619 0.02795 0.02844 0.02899 0.02927 0.03050 0.03090 0.03183 0.04330 0.04347 0.04409 0.04481 0.04513 0.04561 0.04634 0.04699 0.04836 0.04880 0.05045 0.05564 0.05940 0.06044 0.06489 0.07116 0.08749 0.09860 0.09998 0.10366 0.10551 0.10793 0.10943 0.10993 0.11030 0.11295 0.11334 0.11578 0.11768 0.11803 0.11963 0.12084 0.12162 0.12293 0.12322 0.12338 0.12410 0.12772 0.13360 0.13428 0.14012 0.14305 0.15019 0.15311 0.16126 0.16513 0.17058 0.17253 0.18019 0.18036 0.18222 0.18720 0.18886 0.19155 0.19255 0.19411 0.19593 0.20572 0.21453 0.21725 0.22069 0.23652 0.23933 0.25528 0.26192 0.27098 0.27641 0.28233 0.28496 0.28990 0.29471 0.30281 0.30964 0.31034 0.31725 0.31840 0.31912 0.32423 0.32473 0.32865 0.33106 0.33133 0.33253 0.33351 0.33406 0.33466 0.33661 0.34152 0.34186 0.34330 0.34519 0.34852 0.34920 0.35458 0.35564 0.35607 0.35664 0.35784 0.35844 0.35959 0.35990 0.36097 0.36154 0.36246 0.36597 0.36656 0.38105 0.38836 0.39525 0.40706 0.40991 0.41213 0.43100 0.44829 0.45786 0.46134 0.46285 0.46377 0.46380 0.47103 0.48413 0.50697 0.51158 0.52643 0.61671 4.32292</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 85.12 degrees.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00173248 0.00000302 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000084 0.00000000 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="292">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="292">2.70920 2.69813 2.59226 2.72649 2.62123 2.63108 2.91166 2.90278 2.90742 2.91793 2.07552 2.07036 2.63842 2.65645 2.06649 2.06667 2.06095 2.06659 2.06382 2.06580 2.64441 2.04493 2.62210 2.04704 2.86467 2.07184 2.06698 2.63478 2.04408 2.64352 2.04795 2.63745 2.64197 2.63172 2.04649 2.63510 2.04952 2.63746 2.63479 2.04905 2.85961 2.06931 2.06881 2.04438 2.06590 2.06583 2.06301 2.62756 2.63269 2.63688 2.04731 2.63204 2.04570 2.63543 2.04844 2.63964 2.04863 2.04809 1.98007 2.06923 2.10090 1.89295 1.91086 1.87183 1.96676 1.93518 1.88393 1.92329 1.90043 1.91989 1.92031 1.91131 1.88827 2.14449 2.09814 2.03893 1.93230 1.91061 1.96399 1.88659 1.88989 1.87813 1.92173 1.96167 1.92435 1.87852 1.88783 1.88758 2.13279 2.10039 2.04997 2.12776 2.09590 2.05942 1.97843 1.92918 1.84179 1.92317 1.90827 1.87871 2.08855 2.08172 2.11292 2.09722 2.10850 2.07735 2.17502 2.02709 2.08105 2.09266 2.10490 2.08483 2.09497 2.10846 2.07975 2.09405 2.09144 2.09769 2.01791 2.15305 2.11092 2.10994 2.09366 2.07959 1.87429 1.90077 1.91250 1.94268 1.93705 1.89613 2.07143 2.10804 2.10372 1.93346 1.91105 1.93454 1.89065 1.90029 1.89286 2.04905 2.11524 2.11672 2.08078 2.08346 2.11893 2.07736 2.09004 2.11577 2.09888 2.08600 2.09830 2.10241 2.08428 2.09645 2.09017 2.09700 2.09600 -2.77237 1.40311 -0.66337 1.38021 -0.78882 -2.81517 0.23939 -2.90980 3.05440 0.94872 -1.12318 -2.85697 0.33915 -2.20159 1.01000 1.16779 -3.01965 -0.94634 -0.98467 1.11108 -3.09879 -3.02445 -0.92870 1.14461 -1.82200 1.25631 0.29642 -2.90846 2.41030 -0.79457 -3.13223 -1.05411 1.03338 1.04275 3.12087 -1.07483 -1.10010 0.97803 3.06552 1.13153 -0.96254 -3.06994 -3.08791 1.10120 -1.00619 -0.92587 -3.01994 1.15585 3.08342 -0.04884 0.00310 -3.12916 -3.09362 0.03220 -0.01158 3.11424 0.00644 -3.13301 3.13896 -0.00050 0.01047 3.13588 -3.11567 0.00974 0.71186 -2.47269 2.88415 -0.30040 -1.33753 1.76110 3.12603 -0.00775 -0.01774 3.13167 -3.13490 -0.00047 0.02259 -3.12617 3.08026 -0.06510 -0.01887 3.11895 -3.07779 0.06107 0.02103 -3.12329 -3.08658 0.00191 0.05871 -3.13598 -0.00628 3.13511 3.13805 -0.00375 3.09706 -0.04584 0.01280 -3.13010 -0.01059 3.13230 3.13120 -0.00909 1.07416 -3.12489 -1.03735 -3.13005 -1.04592 1.04162 -1.01585 1.06828 -3.12737 -3.07549 0.06108 -0.00396 3.13262 3.07850 -0.05733 0.00962 -3.12620 -0.00411 3.13669 -3.14057 0.00022 -0.00728 -3.13747 3.12845 -0.00173 0.00635 3.14135 -3.13444 0.00056 -0.00059 -3.13559 3.12952 -0.00549</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="292">-0.00003 -0.00004 -0.00003 0.00001 0.00008 -0.00006 -0.00003 0.00001 -0.00001 -0.00002 -0.00000 0.00000 0.00001 -0.00002 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00003 -0.00005 -0.00008 -0.00000 0.00004 -0.00000 0.00001 -0.00005 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00003 -0.00000 -0.00002 -0.00002 -0.00002 -0.00000 -0.00003 -0.00000 -0.00000 0.00004 0.00000 0.00010 0.00002 0.00004 -0.00002 -0.00004 0.00003 -0.00003 -0.00004 0.00001 0.00004 0.00000 -0.00004 0.00002 -0.00001 0.00002 -0.00000 -0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00006 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00003 -0.00002 -0.00001 0.00000 0.00002 -0.00003 -0.00007 0.00007 -0.00000 -0.00002 -0.00001 0.00003 0.00001 0.00000 -0.00001 0.00006 -0.00011 0.00003 -0.00002 -0.00001 0.00003 0.00003 -0.00003 0.00003 0.00010 -0.00011 -0.00001 -0.00000 -0.00005 0.00005 -0.00001 -0.00005 0.00013 -0.00000 -0.00003 -0.00004 -0.00020 0.00024 -0.00004 0.00003 -0.00001 -0.00002 -0.00000 0.00007 -0.00007 0.00001 -0.00002 0.00001 0.00003 -0.00004 0.00001 -0.00003 0.00002 0.00001 0.00007 0.00007 0.00002 -0.00035 -0.00033 -0.00036 0.00071 0.00049 0.00068 0.00056 0.00057 0.00227 0.00265 -0.00308 -0.00311 0.00018 0.00018 0.00019 0.00019 0.00019 0.00019 0.00021 0.00021 0.00022 0.00074 0.00082 0.00078 0.00085 0.00074 0.00081 -0.00012 -0.00010 -0.00010 -0.00015 -0.00013 -0.00013 -0.00014 -0.00012 -0.00012 0.00022 0.00024 0.00022 0.00025 0.00027 0.00025 0.00020 0.00022 0.00020 0.00026 0.00021 0.00019 0.00014 -0.00026 -0.00019 -0.00019 -0.00012 0.00002 -0.00003 0.00007 0.00001 -0.00001 0.00020 -0.00008 0.00013 0.00074 0.00074 0.00071 0.00072 0.00074 0.00075 -0.00045 -0.00023 -0.00040 -0.00017 0.00043 0.00022 0.00022 0.00002 -0.00008 0.00003 -0.00008 0.00002 0.00004 0.00003 0.00004 0.00003 0.00041 0.00004 0.00031 -0.00006 0.00004 -0.00002 0.00005 -0.00002 -0.00036 -0.00037 0.00004 0.00003 -0.00008 -0.00007 -0.00002 -0.00001 0.00070 0.00066 0.00067 0.00074 0.00069 0.00070 0.00072 0.00068 0.00068 -0.00011 -0.00006 -0.00007 -0.00002 0.00007 0.00007 0.00005 0.00005 0.00004 0.00004 -0.00001 -0.00001 0.00001 0.00003 0.00001 0.00003 0.00002 -0.00001 0.00002 -0.00001 -0.00004 -0.00001 -0.00006 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="292">2.70917 2.69810 2.59223 2.72651 2.62131 2.63102 2.91163 2.90279 2.90741 2.91791 2.07552 2.07036 2.63843 2.65643 2.06648 2.06667 2.06094 2.06659 2.06381 2.06580 2.64439 2.04493 2.62210 2.04703 2.86466 2.07184 2.06697 2.63479 2.04409 2.64351 2.04795 2.63749 2.64192 2.63164 2.04649 2.63514 2.04951 2.63748 2.63474 2.04904 2.85961 2.06931 2.06880 2.04438 2.06590 2.06583 2.06299 2.62758 2.63270 2.63685 2.04731 2.63203 2.04569 2.63540 2.04844 2.63960 2.04862 2.04808 1.98011 2.06924 2.10100 1.89297 1.91089 1.87180 1.96672 1.93520 1.88390 1.92325 1.90044 1.91993 1.92032 1.91127 1.88829 2.14448 2.09816 2.03893 1.93228 1.91062 1.96400 1.88661 1.88988 1.87811 1.92171 1.96167 1.92436 1.87852 1.88784 1.88759 2.13279 2.10039 2.04997 2.12775 2.09591 2.05941 1.97837 1.92920 1.84181 1.92318 1.90828 1.87872 2.08856 2.08172 2.11290 2.09725 2.10848 2.07735 2.17503 2.02711 2.08102 2.09259 2.10497 2.08483 2.09495 2.10845 2.07978 2.09406 2.09145 2.09767 2.01797 2.15295 2.11094 2.10992 2.09365 2.07961 1.87432 1.90073 1.91253 1.94278 1.93693 1.89613 2.07142 2.10799 2.10377 1.93344 1.91100 1.93467 1.89065 1.90026 1.89282 2.04885 2.11548 2.11668 2.08081 2.08345 2.11891 2.07736 2.09012 2.11570 2.09889 2.08598 2.09831 2.10244 2.08423 2.09645 2.09014 2.09701 2.09601 -2.77230 1.40319 -0.66335 1.37985 -0.78915 -2.81553 0.24010 -2.90931 3.05508 0.94928 -1.12261 -2.85470 0.34180 -2.20467 1.00689 1.16797 -3.01948 -0.94615 -0.98447 1.11126 -3.09860 -3.02423 -0.92849 1.14483 -1.82126 1.25713 0.29720 -2.90760 2.41104 -0.79376 -3.13235 -1.05421 1.03328 1.04260 3.12074 -1.07496 -1.10024 0.97790 3.06540 1.13175 -0.96230 -3.06972 -3.08766 1.10147 -1.00594 -0.92567 -3.01972 1.15605 3.08368 -0.04863 0.00329 -3.12902 -3.09388 0.03201 -0.01177 3.11412 0.00646 -3.13304 3.13903 -0.00048 0.01046 3.13608 -3.11575 0.00987 0.71260 -2.47195 2.88487 -0.29968 -1.33679 1.76185 3.12558 -0.00797 -0.01813 3.13150 -3.13447 -0.00025 0.02281 -3.12615 3.08018 -0.06508 -0.01896 3.11897 -3.07775 0.06111 0.02108 -3.12325 -3.08617 0.00195 0.05903 -3.13604 -0.00624 3.13508 3.13810 -0.00376 3.09670 -0.04620 0.01284 -3.13007 -0.01067 3.13223 3.13119 -0.00910 1.07487 -3.12423 -1.03668 -3.12931 -1.04522 1.04232 -1.01513 1.06896 -3.12668 -3.07560 0.06102 -0.00403 3.13259 3.07857 -0.05725 0.00967 -3.12615 -0.00407 3.13672 -3.14059 0.00021 -0.00727 -3.13744 3.12846 -0.00171 0.00637 3.14134 -3.13442 0.00055 -0.00063 -3.13560 3.12946 -0.00552</array>
                     </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">0.000186 0.000024 0.008843 0.001733</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 NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.207079e-07</scalar>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">6-311+G(d,p)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <list cmlx:templateRef="symmadaptcart">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">812</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <list cmlx:templateRef="symmadapt">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">784</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">784</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1232</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">812</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">101</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">101</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2685.9799253626</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">F</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=131</scalar>
                  </module>
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0695337766</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">Matrix inversion</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C25H28O3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2828023 0.1353360 0.1042303</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">One-electron integral symmetry used in STVInt</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 784 RedAO= T EigKep= 1.13D-06 NBF= 784</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 780 1.00D-06 EigRej= 8.41D-07 NBFU= 780</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 810 809 809 810 810 MxSgAt= 56 MxSgA2= 56.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.56811185899</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.56811185904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000053</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1195.56811186</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">2</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.190264883069e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.155943915022e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.084186612815e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NGot=  4246732800 LenX=  4245385498 LenY=  4244725342</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    56.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     57 centers per pass.</scalar>
                  </list>
               </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">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778)</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">17340 words used for storage of precomputed grid.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Two-electron integrals replicated using symmetry.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 4246732800 using IRadAn= 1.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 384.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoF2E skips out because all densities are zero.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">CalDSu exits because no D1Ps are significant.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">IRaf= 770000000 NMat= 168 IRICut= 420 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 0 Test12= 6.86D-14 1.00D-09 XBig12= 4.01D+02 6.17D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 168 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 1 Test12= 6.86D-14 1.00D-09 XBig12= 5.64D+01 9.39D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 2 Test12= 6.86D-14 1.00D-09 XBig12= 3.87D-01 3.94D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 3 Test12= 6.86D-14 1.00D-09 XBig12= 1.02D-03 2.40D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 4 Test12= 6.86D-14 1.00D-09 XBig12= 1.78D-06 5.95D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">149 vectors produced by pass 5 Test12= 6.86D-14 1.00D-09 XBig12= 2.76D-09 3.02D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">44 vectors produced by pass 6 Test12= 6.86D-14 1.00D-09 XBig12= 3.87D-12 1.28D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 7 Test12= 6.86D-14 1.00D-09 XBig12= 5.15D-15 5.32D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.26D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 1036 with 171 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 446.19 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">547.257 -38.288 371.510 9.597 32.660 419.799</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">545.563 -34.408 379.205 13.797 40.620 449.408</array>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /usr/local/gaussian/gaussian16/g16/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT265441.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2023-05-13T07:26:24.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="101">-19.16843 -19.15031 -19.12879 -10.24237 -10.23889 -10.23109 -10.21811 -10.21705 -10.20864 -10.18634 -10.18527 -10.17918 -10.17909 -10.17864 -10.17747 -10.17732 -10.17517 -10.17449 -10.17319 -10.17149 -10.17051 -10.17021 -10.17006 -10.16871 -10.16786 -10.15419 -10.15201 -10.14920 -1.08362 -1.06128 -1.03616 -0.86989 -0.86051 -0.85613 -0.81472 -0.77566 -0.76921 -0.76548 -0.75541 -0.74757 -0.73070 -0.71844 -0.70118 -0.68299 -0.65168 -0.63854 -0.63726 -0.61842 -0.60929 -0.60231 -0.58776 -0.57803 -0.55054 -0.54253 -0.53378 -0.51246 -0.49850 -0.49067 -0.48870 -0.48227 -0.47859 -0.47369 -0.47011 -0.46078 -0.45206 -0.44768 -0.44263 -0.43223 -0.42890 -0.42159 -0.42007 -0.41427 -0.40605 -0.40424 -0.40378 -0.39863 -0.39513 -0.38104 -0.37993 -0.37459 -0.37276 -0.37119 -0.36425 -0.36220 -0.35967 -0.35258 -0.34821 -0.33850 -0.33609 -0.33410 -0.32840 -0.32337 -0.31058 -0.30858 -0.26990 -0.26485 -0.25893 -0.25826 -0.25251 -0.23080 -0.22144</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="679">-0.02802 -0.02045 -0.01678 -0.01192 -0.00452 -0.00014 0.00519 0.01246 0.01723 0.01895 0.02545 0.02918 0.03073 0.03370 0.03904 0.04212 0.04523 0.04828 0.05045 0.05467 0.05792 0.06065 0.06136 0.06725 0.06853 0.07219 0.07822 0.08099 0.08302 0.08638 0.08963 0.09466 0.09494 0.09619 0.09886 0.10301 0.10518 0.10987 0.11227 0.11481 0.11580 0.12235 0.12400 0.12623 0.12736 0.12938 0.13036 0.13376 0.13596 0.13749 0.14092 0.14341 0.14747 0.14938 0.14970 0.15098 0.15657 0.16075 0.16406 0.16439 0.16611 0.16866 0.17296 0.17627 0.17686 0.17954 0.18296 0.18377 0.18484 0.18929 0.19011 0.19119 0.19373 0.19791 0.19823 0.19912 0.20303 0.20523 0.20667 0.20834 0.20886 0.21336 0.21538 0.21734 0.21783 0.22052 0.22390 0.22585 0.22726 0.22871 0.23023 0.23059 0.23338 0.23520 0.23745 0.23815 0.24151 0.24429 0.24715 0.24822 0.25119 0.25199 0.25440 0.25643 0.25742 0.25913 0.26096 0.26257 0.26642 0.26793 0.27126 0.27504 0.27733 0.27868 0.28004 0.28246 0.28395 0.28550 0.28765 0.29305 0.29429 0.29642 0.29762 0.30068 0.30530 0.30614 0.30795 0.31122 0.31502 0.31539 0.32015 0.32126 0.32491 0.32757 0.32996 0.33331 0.33828 0.33951 0.34445 0.34597 0.34799 0.35141 0.35272 0.35663 0.36328 0.36522 0.36874 0.37317 0.37423 0.37858 0.38050 0.38296 0.39058 0.39212 0.39626 0.40213 0.40568 0.41225 0.41357 0.42512 0.42868 0.43337 0.44326 0.44848 0.45551 0.46812 0.47330 0.48035 0.48781 0.49534 0.49760 0.50171 0.50743 0.51238 0.51539 0.51929 0.52194 0.53157 0.53462 0.54233 0.54657 0.55500 0.55853 0.56148 0.56595 0.57391 0.57549 0.57878 0.58067 0.58346 0.58444 0.59370 0.59721 0.60396 0.61017 0.61157 0.61233 0.61748 0.62093 0.62634 0.62966 0.63117 0.63536 0.64090 0.64445 0.64703 0.65254 0.65342 0.65745 0.66188 0.66936 0.67114 0.68069 0.68228 0.68501 0.69194 0.69501 0.69639 0.69741 0.70308 0.70494 0.71144 0.71391 0.71591 0.71982 0.72297 0.72499 0.72642 0.73085 0.73211 0.73216 0.73712 0.73833 0.74424 0.74839 0.75043 0.75315 0.75517 0.75909 0.76388 0.76668 0.76840 0.77230 0.77750 0.77862 0.78624 0.78782 0.78953 0.79621 0.80326 0.80594 0.81159 0.81547 0.81968 0.82807 0.83461 0.84178 0.84777 0.85174 0.85406 0.85517 0.86644 0.86796 0.87118 0.87590 0.88329 0.88856 0.89780 0.90528 0.91259 0.91616 0.92507 0.93565 0.94030 0.94840 0.95602 0.96622 0.96885 0.97738 0.97837 0.98142 0.98875 0.99586 0.99813 0.99954 1.00963 1.01690 1.02892 1.04017 1.04227 1.04766 1.04952 1.05770 1.06722 1.07291 1.07413 1.08867 1.09079 1.09415 1.09744 1.10656 1.10983 1.11650 1.11894 1.12881 1.13497 1.14143 1.14385 1.14528 1.15163 1.15539 1.16629 1.18263 1.19215 1.20287 1.21243 1.22396 1.22845 1.24405 1.24926 1.26064 1.26937 1.28814 1.29872 1.30138 1.31133 1.32405 1.33871 1.34494 1.35795 1.37499 1.38365 1.39341 1.41525 1.42787 1.44025 1.45303 1.45855 1.46847 1.47301 1.48097 1.48798 1.49307 1.49867 1.50920 1.51246 1.51659 1.52442 1.52818 1.53688 1.53821 1.54140 1.54323 1.54918 1.55200 1.55977 1.56280 1.56572 1.57381 1.57533 1.58052 1.58790 1.59153 1.59361 1.60102 1.60416 1.61172 1.61748 1.61868 1.62670 1.62779 1.63903 1.63995 1.64845 1.65563 1.66300 1.66461 1.66822 1.67782 1.68093 1.68912 1.69278 1.69669 1.70176 1.70853 1.71143 1.71359 1.71969 1.72574 1.73476 1.74262 1.74442 1.74884 1.75709 1.76467 1.76726 1.77066 1.77486 1.78582 1.79066 1.79381 1.79978 1.80934 1.81296 1.81375 1.81996 1.82686 1.83415 1.83914 1.84379 1.85654 1.86375 1.87676 1.88312 1.88739 1.89141 1.90111 1.91253 1.91800 1.91887 1.92768 1.93645 1.93945 1.94636 1.95053 1.95586 1.96244 1.96862 1.97240 1.97819 1.98326 1.99031 1.99926 2.00434 2.00784 2.02168 2.02755 2.02963 2.03238 2.04234 2.04565 2.05388 2.06366 2.06843 2.07806 2.08473 2.09516 2.09845 2.10820 2.11131 2.12086 2.12847 2.13274 2.14105 2.14819 2.16588 2.17127 2.18775 2.19340 2.20376 2.21377 2.22325 2.23017 2.23857 2.24160 2.25013 2.26501 2.28513 2.29096 2.29726 2.30868 2.33559 2.34026 2.34810 2.35860 2.36514 2.36898 2.38485 2.41360 2.41774 2.41915 2.42907 2.43677 2.44340 2.45952 2.46657 2.47832 2.48962 2.49884 2.50960 2.51337 2.52012 2.52138 2.52802 2.53650 2.54291 2.55313 2.55755 2.56651 2.57206 2.58003 2.60731 2.61438 2.63064 2.63558 2.64031 2.64624 2.65501 2.66309 2.67076 2.67453 2.68553 2.69500 2.70437 2.71026 2.71708 2.72452 2.73623 2.73950 2.74345 2.74686 2.75671 2.76460 2.76606 2.76871 2.77174 2.77696 2.78660 2.79446 2.79749 2.80181 2.81164 2.81418 2.81807 2.82720 2.83106 2.83400 2.84446 2.84739 2.85351 2.85955 2.86616 2.86937 2.88281 2.88741 2.89970 2.90518 2.91193 2.91523 2.92026 2.93212 2.93811 2.94846 2.95109 2.96524 2.97111 2.98741 2.99137 2.99218 3.00766 3.01890 3.02717 3.03825 3.06428 3.07248 3.09018 3.09148 3.09991 3.10992 3.11245 3.11923 3.14317 3.15459 3.15769 3.17485 3.18532 3.19309 3.20905 3.22625 3.23830 3.24589 3.25836 3.27418 3.29507 3.30048 3.31658 3.33254 3.34838 3.36211 3.37026 3.40066 3.40875 3.42538 3.43915 3.45597 3.48352 3.53324 3.54348 3.55297 3.57474 3.59551 3.62858 3.65428 3.66410 3.68968 3.69545 3.72875 3.74327 3.80012 3.81559 3.82378 3.83016 3.83199 3.83576 3.84299 3.84889 3.85642 3.88208 3.99696 4.02083 4.03306 4.04038 4.07953 4.08314 4.08766 4.13690 4.15285 4.16811 4.17489 4.19342 4.19533 4.21304 4.22448 4.26484 4.28493 4.29456 4.31768 4.36674 4.45553 4.84801 4.86303 4.86763 5.14330 5.19967 5.23045 5.44083 5.45388 5.50017 5.69189 5.81528 5.89154 23.64725 23.66488 23.67547 23.82918 23.87946 23.89032 23.90912 23.96419 23.96522 23.97824 23.98281 23.99177 23.99576 23.99956 24.00317 24.00590 24.07827 24.07969 24.08351 24.10034 24.10867 24.12151 24.19240 24.19637 24.20036 49.97906 49.98616 50.00445</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="56">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="56">O O O 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="56">-0.140710 -0.051272 0.086380 0.231290 -0.493542 0.950829 -0.511109 -0.420537 -0.424205 -0.631846 -0.316617 -0.104925 -0.404557 -0.198265 0.480269 0.071259 -0.387245 -0.378148 -0.389048 0.031100 0.065531 -0.789915 -0.408749 -0.137613 0.450914 -0.212448 -0.537506 -0.102024 0.176111 0.169836 0.157739 0.160403 0.156553 0.160796 0.157805 0.162731 0.152836 0.152163 0.165139 0.203789 0.163652 0.164712 0.159977 0.154347 0.165732 0.183018 0.177999 0.183628 0.161136 0.171486 0.163525 0.167046 0.180253 0.168249 0.168094 0.163956</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="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">O O O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.140710 -0.051272 0.086380 0.231290 -0.147595 0.950829 -0.036414 0.060794 -0.271370 -0.479683 0.052312 0.058726 -0.239845 -0.198265 0.480269 0.231237 -0.232898 -0.378148 -0.223316 0.392117 0.249159 -0.293768 -0.408749 0.029433 0.631167 -0.044199 -0.369412 0.061932</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.40766667e-01 6.71503904e-01 3.46899803e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">5.47257261e+02 -3.82875590e+01 3.71509717e+02 9.59658285e+00 3.26597408e+01 4.19799416e+02</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">-3.5227 -0.0005 0.0004 0.0005 2.0552 6.5351 21.8295 25.4820 33.3103</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="162">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="162">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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>
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                        id="a54"
                        x3="6.071604"
                        y3="0.748614"
                        z3="-1.125231">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a55"
                        x3="4.283037"
                        y3="0.203082"
                        z3="2.744201">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a56"
                        x3="6.30981"
                        y3="0.344441"
                        z3="1.314682">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray/>
               <formula concise="C25H28O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">348.26569999999975</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1/25C.3O.28H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N: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;1;2;3;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/rA:56nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.5214,.9323,-1.0164;1.6772,-2.4235,.2574;1.5581,.8583,-.8595;-3.8846,-1.0255,.3942;-3.9439,.5104,.287;-2.4133,-1.4614,.3248;-4.7421,-1.6511,-.7196;-4.5103,-1.4142,1.7513;-1.8465,-2.037,-.8139;-1.552,-1.2196,1.4091;-3.0903,2.2927,-1.0613;-.4883,-2.3664,-.8856;-.2045,-1.5476,1.3627;.339,-2.1253,.2105;-1.6825,2.4946,-.5366;-.6828,1.5741,-.8547;-1.3611,3.6236,.2228;.6269,1.7949,-.4357;-.0457,3.8351,.6344;2.3559,-2.7443,-.9746;.9617,2.9292,.3054;3.8257,-2.9053,-.6526;2.8041,.7759,-.2437;3.9274,.8525,-1.0595;2.9185,.5401,1.1246;5.1928,.6944,-.493;4.1867,.3906,1.6808;5.3262,.4672,.8765;-4.9709,.86,.4583;-3.2989,.9558,1.0524;-4.7218,-2.7426,-.6563;-5.7796,-1.3237,-.6083;-4.4093,-1.36,-1.7165;-5.5708,-1.1475,1.7665;-4.0298,-.908,2.5912;-4.4277,-2.4925,1.9111;-2.4551,-2.2372,-1.686;-1.9307,-.7515,2.3096;-3.7924,2.9367,-.5187;-3.1277,2.577,-2.1169;-.0973,-2.8034,-1.7945;.4446,-1.3483,2.2074;-.9114,.6816,-1.4239;-2.1365,4.3341,.488;.2042,4.7139,1.2183;2.1922,-1.933,-1.6916;1.9424,-3.6684,-1.3914;1.9819,3.1034,.6205;3.9804,-3.7246,.0545;4.3771,-3.1331,-1.5686;4.2322,-1.9872,-.2239;3.8022,1.0288,-2.1211;2.0266,.471,1.7343;6.0716,.7486,-1.1252;4.283,.2031,2.7442;6.3098,.3444,1.3147;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">oldchk=/home/valentin/Almacen/Insecticides/G3/Etofenprox/gaussian/water/CONF9/o</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water)</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/29=2,38=1,172=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=6,53=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">99/5=1,6=200,9=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">Wavefunction Etofenprox/ CONF9 water</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 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 cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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 cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /usr/local/gaussian/gaussian16/g16/l101.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">6-311+G(d,p)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <list cmlx:templateRef="symmadaptcart">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">812</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <list cmlx:templateRef="symmadapt">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">784</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">784</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1232</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">812</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">101</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">101</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2685.9799253626</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">F</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=131</scalar>
                  </module>
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0695337766</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C25H28O3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2828023 0.1353360 0.1042303</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">One-electron integral symmetry used in STVInt</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 784 RedAO= T EigKep= 1.13D-06 NBF= 784</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 780 1.00D-06 EigRej= 8.41D-07 NBFU= 780</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 810 809 809 810 810 MxSgAt= 56 MxSgA2= 56.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.56811185877</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1195.56811186</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.190264883321e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.155943913841e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.084186611382e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NGot=  4246732800 LenX=  4245385498 LenY=  4244725342</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2014.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2023-05-13T07:27:54.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="101">-19.16843 -19.15031 -19.12879 -10.24237 -10.23889 -10.23109 -10.21811 -10.21705 -10.20864 -10.18634 -10.18527 -10.17918 -10.17909 -10.17864 -10.17747 -10.17732 -10.17517 -10.17449 -10.17319 -10.17149 -10.17051 -10.17021 -10.17006 -10.16871 -10.16786 -10.15419 -10.15201 -10.14920 -1.08362 -1.06128 -1.03616 -0.86989 -0.86051 -0.85613 -0.81472 -0.77566 -0.76921 -0.76548 -0.75541 -0.74757 -0.73070 -0.71844 -0.70118 -0.68299 -0.65168 -0.63854 -0.63726 -0.61842 -0.60929 -0.60231 -0.58776 -0.57803 -0.55054 -0.54253 -0.53378 -0.51246 -0.49850 -0.49067 -0.48870 -0.48227 -0.47859 -0.47369 -0.47011 -0.46078 -0.45206 -0.44768 -0.44263 -0.43223 -0.42890 -0.42159 -0.42007 -0.41427 -0.40605 -0.40424 -0.40378 -0.39863 -0.39513 -0.38104 -0.37993 -0.37459 -0.37276 -0.37119 -0.36425 -0.36220 -0.35967 -0.35258 -0.34821 -0.33850 -0.33609 -0.33410 -0.32840 -0.32337 -0.31058 -0.30858 -0.26990 -0.26485 -0.25893 -0.25826 -0.25251 -0.23080 -0.22144</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="679">-0.02802 -0.02045 -0.01678 -0.01192 -0.00452 -0.00014 0.00519 0.01246 0.01723 0.01895 0.02545 0.02918 0.03073 0.03370 0.03904 0.04212 0.04523 0.04828 0.05045 0.05467 0.05792 0.06065 0.06136 0.06725 0.06853 0.07219 0.07822 0.08099 0.08302 0.08638 0.08963 0.09466 0.09494 0.09619 0.09886 0.10301 0.10518 0.10987 0.11227 0.11481 0.11580 0.12235 0.12400 0.12623 0.12736 0.12938 0.13036 0.13376 0.13596 0.13749 0.14092 0.14341 0.14747 0.14938 0.14970 0.15098 0.15657 0.16075 0.16406 0.16439 0.16611 0.16866 0.17296 0.17627 0.17686 0.17954 0.18296 0.18377 0.18484 0.18929 0.19011 0.19119 0.19373 0.19791 0.19823 0.19912 0.20303 0.20523 0.20667 0.20834 0.20886 0.21336 0.21538 0.21734 0.21783 0.22052 0.22390 0.22585 0.22726 0.22871 0.23023 0.23059 0.23338 0.23520 0.23745 0.23815 0.24151 0.24429 0.24715 0.24822 0.25119 0.25199 0.25440 0.25643 0.25742 0.25913 0.26096 0.26257 0.26642 0.26793 0.27126 0.27504 0.27733 0.27868 0.28004 0.28246 0.28395 0.28550 0.28765 0.29305 0.29429 0.29642 0.29762 0.30068 0.30530 0.30614 0.30795 0.31122 0.31502 0.31539 0.32015 0.32126 0.32491 0.32757 0.32996 0.33331 0.33828 0.33951 0.34445 0.34597 0.34799 0.35141 0.35272 0.35663 0.36328 0.36522 0.36874 0.37317 0.37423 0.37858 0.38050 0.38296 0.39058 0.39212 0.39626 0.40213 0.40568 0.41225 0.41357 0.42512 0.42868 0.43337 0.44326 0.44848 0.45551 0.46812 0.47330 0.48035 0.48781 0.49534 0.49760 0.50171 0.50743 0.51238 0.51539 0.51929 0.52194 0.53157 0.53462 0.54233 0.54657 0.55500 0.55853 0.56148 0.56595 0.57391 0.57549 0.57878 0.58067 0.58346 0.58444 0.59370 0.59721 0.60396 0.61017 0.61157 0.61233 0.61748 0.62093 0.62634 0.62966 0.63117 0.63536 0.64090 0.64445 0.64703 0.65254 0.65342 0.65745 0.66188 0.66936 0.67114 0.68069 0.68228 0.68501 0.69194 0.69501 0.69639 0.69741 0.70308 0.70494 0.71144 0.71391 0.71591 0.71982 0.72297 0.72499 0.72642 0.73085 0.73211 0.73216 0.73712 0.73833 0.74424 0.74839 0.75043 0.75315 0.75517 0.75909 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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="56">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="56">O O O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="56">-0.140710 -0.051272 0.086380 0.231290 -0.493542 0.950829 -0.511109 -0.420537 -0.424205 -0.631846 -0.316617 -0.104925 -0.404557 -0.198265 0.480269 0.071259 -0.387245 -0.378148 -0.389048 0.031100 0.065531 -0.789915 -0.408749 -0.137613 0.450914 -0.212448 -0.537506 -0.102023 0.176111 0.169836 0.157739 0.160403 0.156553 0.160796 0.157805 0.162731 0.152836 0.152163 0.165139 0.203789 0.163652 0.164712 0.159977 0.154347 0.165732 0.183018 0.177999 0.183628 0.161136 0.171486 0.163525 0.167046 0.180253 0.168249 0.168094 0.163956</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.6120 1.7068 0.8817</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.0162</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-144.3002 -163.5290 -160.1911</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.7351 -7.3687 10.2083</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.7066 -7.5222 -4.1844 -6.7351 -7.3687 10.2083</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">50.8156 26.6666 -2.7007 -20.9749 12.4139 11.6786 23.2231 -9.3108 -15.5757 7.2230</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8755.9433 -4041.0687 -1106.6500 -108.1709 -123.8234 -184.8673 150.3003 21.9746 6.0069 -2249.5510 -1705.5863 -876.6253 10.2205 -14.5717 -23.0161</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="101">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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">
                  <list cmlx:templateRef="ginc">
                     <list dictRef="g:archive">
                        <list dictRef="g:archive1">
                           <scalar dataType="xsd:string" dictRef="cc:hostname">GINC-DEPAZ09</scalar>
                           <formula concise="C 25.0 H 28.0 O 3.0" formalCharge="0">
                              <atomArray count="25.0 28.0 3.0" elementType="C H O"/>
                           </formula>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">VALENTIN</scalar>
                           <scalar dataType="xsd:date">2023-05-13T00:00:00.000</scalar>
                           <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                        </list>
                        <scalar dataType="xsd:string" dictRef="cc:title">Wavefunction Etofenprox/ CONF9 water</scalar>
                        <list dictRef="cc:molecule">
                           <list type="chargemult">
                              <scalar dataType="xsd:string" dictRef="x:formalCharge">0</scalar>
                              <scalar dataType="xsd:string" dictRef="x:spinMultiplicity">1</scalar>
                           </list>
                        </list>
                        <list dictRef="g:archive.namevalue">
                           <scalar dataType="xsd:string">Version=EM64L-G16RevC.01</scalar>
                           <scalar dataType="xsd:string">State=1-A</scalar>
                           <scalar dataType="xsd:string">HF=-1195.5681119</scalar>
                           <scalar dataType="xsd:string">RMSD=3.120e-09</scalar>
                           <scalar dataType="xsd:string">Dipole=0.2117702,0.3633802,0.6725576</scalar>
                           <scalar dataType="xsd:string">Quadrupole=9.0541152,-11.9439129,2.8897977,-0.1383044,-7.2912071,1.1705454</scalar>
                           <scalar dataType="xsd:string">PG=C01 [X(C25H28O3)]</scalar>
                        </list>
                     </list>
                  </list>
                  <list id="molRoot0">
                     <module id="moleculeRoot">
                        <list type="molecule">
                           <atom elementType="O" id="a1"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-3.5764535042</scalar>
                           <scalar dataType="xsd:string">1.1397911822</scalar>
                           <scalar dataType="xsd:string">-0.3954396922</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a2"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">1.7813215607</scalar>
                           <scalar dataType="xsd:string">-2.1203901784</scalar>
                           <scalar dataType="xsd:string">-1.1534334134</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a3"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">1.5020009466</scalar>
                           <scalar dataType="xsd:string">1.204050114</scalar>
                           <scalar dataType="xsd:string">-0.2037449146</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a4"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-3.8382850761</scalar>
                           <scalar dataType="xsd:string">-1.2860536986</scalar>
                           <scalar dataType="xsd:string">-0.3594681589</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a5"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-3.9696289371</scalar>
                           <scalar dataType="xsd:string">0.0327753543</scalar>
                           <scalar dataType="xsd:string">0.4263111279</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a6"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-2.3488542724</scalar>
                           <scalar dataType="xsd:string">-1.5420681999</scalar>
                           <scalar dataType="xsd:string">-0.6344505802</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a7"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-4.6736215536</scalar>
                           <scalar dataType="xsd:string">-1.2006619071</scalar>
                           <scalar dataType="xsd:string">-1.6486626361</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a8"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-4.4355706434</scalar>
                           <scalar dataType="xsd:string">-2.4050547792</scalar>
                           <scalar dataType="xsd:string">0.5210621632</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a9"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-1.7639512764</scalar>
                           <scalar dataType="xsd:string">-1.3413089881</scalar>
                           <scalar dataType="xsd:string">-1.8862248041</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a10"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-1.4919883467</scalar>
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                  </atom>
               </atomArray>
               <bondArray/>
               <formula concise="C25H28O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">348.26569999999975</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1/25C.3O.28H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N: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;1;2;3;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/rA:56nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.5214,.9323,-1.0164;1.6772,-2.4235,.2574;1.5581,.8583,-.8595;-3.8846,-1.0255,.3942;-3.9439,.5104,.287;-2.4133,-1.4614,.3248;-4.7421,-1.6511,-.7196;-4.5103,-1.4142,1.7513;-1.8465,-2.037,-.8139;-1.552,-1.2196,1.4091;-3.0903,2.2927,-1.0613;-.4883,-2.3664,-.8856;-.2045,-1.5476,1.3627;.339,-2.1253,.2105;-1.6825,2.4946,-.5366;-.6828,1.5741,-.8547;-1.3611,3.6236,.2228;.6269,1.7949,-.4357;-.0457,3.8351,.6344;2.3559,-2.7443,-.9746;.9617,2.9292,.3054;3.8257,-2.9053,-.6526;2.8041,.7759,-.2437;3.9274,.8525,-1.0595;2.9185,.5401,1.1246;5.1928,.6944,-.493;4.1867,.3906,1.6808;5.3262,.4672,.8765;-4.9709,.86,.4583;-3.2989,.9558,1.0524;-4.7218,-2.7426,-.6563;-5.7796,-1.3237,-.6083;-4.4093,-1.36,-1.7165;-5.5708,-1.1475,1.7665;-4.0298,-.908,2.5912;-4.4277,-2.4925,1.9111;-2.4551,-2.2372,-1.686;-1.9307,-.7515,2.3096;-3.7924,2.9367,-.5187;-3.1277,2.577,-2.1169;-.0973,-2.8034,-1.7945;.4446,-1.3483,2.2074;-.9114,.6816,-1.4239;-2.1365,4.3341,.488;.2042,4.7139,1.2183;2.1922,-1.933,-1.6916;1.9424,-3.6684,-1.3914;1.9819,3.1034,.6205;3.9804,-3.7246,.0545;4.3771,-3.1331,-1.5686;4.2322,-1.9872,-.2239;3.8022,1.0288,-2.1211;2.0266,.471,1.7343;6.0716,.7486,-1.1252;4.283,.2031,2.7442;6.3098,.3444,1.3147;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">oldchk=/home/valentin/Almacen/Insecticides/G3/Etofenprox/gaussian/water/CONF9/o</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water)</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/29=2,38=1,172=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=6,53=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=1,10=2,108=10/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">9/41=10,42=1,48=1,70=2/14</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/5=1,9=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">Electronic spectrum Etofenprox/ CONF9 water</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 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 cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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 cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /usr/local/gaussian/gaussian16/g16/l101.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">6-311+G(d,p)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <list cmlx:templateRef="symmadaptcart">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">812</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <list cmlx:templateRef="symmadapt">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">784</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">784</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1232</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">812</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">101</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">101</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2685.9799253626</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">F</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=131</scalar>
                  </module>
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0695337766</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C25H28O3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2828023 0.1353360 0.1042303</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">One-electron integral symmetry used in STVInt</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 784 RedAO= T EigKep= 1.13D-06 NBF= 784</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 780 1.00D-06 EigRej= 8.41D-07 NBFU= 780</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 810 809 809 810 810 MxSgAt= 56 MxSgA2= 56.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.56811185877</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1195.56811186</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.190264883321e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.155943913841e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.084186611382e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NGot=  4246732800 LenX=  4245385498 LenY=  4244725342</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l914">
                  <module cmlx:templateRef="l914_excitations">
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">1</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">4.6535</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">266.43</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0163</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.000</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_excit2">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">100</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.23772</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">101</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.65149</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_tote">
                           <scalar dataType="xsd:double" dictRef="g:tddft_totale">-1195.39709778</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">2</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">4.7884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">258.93</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.000</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_excit2">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">100</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.62087</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">101</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.26144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">3</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">4.8543</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">255.41</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.000</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_excit2">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">99</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.10541</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">101</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.44536</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">101</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.44360</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">101</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.22450</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">4</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">4.9008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">252.99</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.000</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_excit2">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">100</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.14888</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">101</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.51330</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">101</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.38881</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">101</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.17213</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">5</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">5.0271</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">246.63</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.000</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_excit2">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">96</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.14300</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">99</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.10423</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">100</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.33683</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">100</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.11671</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">101</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.24518</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">101</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.48832</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">6</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">5.0604</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">245.01</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.1098</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.000</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_excit2">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">100</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.66144</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">101</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.15888</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">7</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">5.1328</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">241.55</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.000</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_excit2">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">96</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.11548</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">100</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.10489</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">100</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.48555</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">100</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.17424</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">101</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.21541</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">101</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.35736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">8</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">5.3057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">233.68</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.000</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_excit2">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">96</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.10817</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">100</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.29188</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">100</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.60568</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">9</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">5.3381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">232.26</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0088</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.000</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_excit2">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">101</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.66489</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">101</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.17183</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">10</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">5.4789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">226.29</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.000</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_excit2">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">96</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.23601</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">97</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.45987</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">97</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.13144</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">98</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.24616</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">99</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.11786</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">100</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.14892</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">100</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.21301</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">100</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.10114</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT96517.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2023-05-13T08:35:07.000</scalar>
               </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="56">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="56">O O O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="56">-0.140710 -0.051272 0.086380 0.231290 -0.493542 0.950829 -0.511109 -0.420537 -0.424205 -0.631846 -0.316617 -0.104925 -0.404557 -0.198265 0.480269 0.071259 -0.387245 -0.378148 -0.389048 0.031100 0.065531 -0.789915 -0.408749 -0.137613 0.450914 -0.212448 -0.537506 -0.102023 0.176111 0.169836 0.157739 0.160403 0.156553 0.160796 0.157805 0.162731 0.152836 0.152163 0.165139 0.203789 0.163652 0.164712 0.159977 0.154347 0.165732 0.183018 0.177999 0.183628 0.161136 0.171486 0.163525 0.167046 0.180253 0.168249 0.168094 0.163956</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.6120 1.7068 0.8817</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.0162</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-144.3002 -163.5290 -160.1911</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.7351 -7.3687 10.2083</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.7066 -7.5222 -4.1844 -6.7351 -7.3687 10.2083</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">50.8156 26.6666 -2.7007 -20.9749 12.4139 11.6786 23.2231 -9.3108 -15.5757 7.2230</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8755.9433 -4041.0687 -1106.6500 -108.1709 -123.8234 -184.8673 150.3003 21.9746 6.0069 -2249.5510 -1705.5863 -876.6253 10.2205 -14.5717 -23.0161</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="101">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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">
                  <list cmlx:templateRef="ginc">
                     <list dictRef="g:archive">
                        <list dictRef="g:archive1">
                           <scalar dataType="xsd:string" dictRef="cc:hostname">GINC-DEPAZ09</scalar>
                           <formula concise="C 25.0 H 28.0 O 3.0" formalCharge="0">
                              <atomArray count="25.0 28.0 3.0" elementType="C H O"/>
                           </formula>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">VALENTIN</scalar>
                           <scalar dataType="xsd:date">2023-05-13T00:00:00.000</scalar>
                           <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                        </list>
                        <scalar dataType="xsd:string" dictRef="cc:title">Electronic spectrum Etofenprox/ CONF9 water</scalar>
                        <list dictRef="cc:molecule">
                           <list type="chargemult">
                              <scalar dataType="xsd:string" dictRef="x:formalCharge">0</scalar>
                              <scalar dataType="xsd:string" dictRef="x:spinMultiplicity">1</scalar>
                           </list>
                        </list>
                        <list dictRef="g:archive.namevalue">
                           <scalar dataType="xsd:string">Version=EM64L-G16RevC.01</scalar>
                           <scalar dataType="xsd:string">State=1-A</scalar>
                           <scalar dataType="xsd:string">HF=-1195.5681119</scalar>
                           <scalar dataType="xsd:string">RMSD=3.427e-09</scalar>
                           <scalar dataType="xsd:string">PG=C01[X(C25H28O3)]</scalar>
                        </list>
                     </list>
                  </list>
                  <list id="molRoot0">
                     <module id="moleculeRoot">
                        <list type="molecule">
                           <atom elementType="O" id="a1"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-3.5764535042</scalar>
                           <scalar dataType="xsd:string">1.1397911822</scalar>
                           <scalar dataType="xsd:string">-0.3954396922</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a2"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">1.7813215607</scalar>
                           <scalar dataType="xsd:string">-2.1203901784</scalar>
                           <scalar dataType="xsd:string">-1.1534334134</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a3"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">1.5020009466</scalar>
                           <scalar dataType="xsd:string">1.204050114</scalar>
                           <scalar dataType="xsd:string">-0.2037449146</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a4"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-3.8382850761</scalar>
                           <scalar dataType="xsd:string">-1.2860536986</scalar>
                           <scalar dataType="xsd:string">-0.3594681589</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a5"/>
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               <property dictRef="cml:molmass">
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                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N: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;1;2;3;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/rA:56nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.5214,.9323,-1.0164;1.6772,-2.4235,.2574;1.5581,.8583,-.8595;-3.8846,-1.0255,.3942;-3.9439,.5104,.287;-2.4133,-1.4614,.3248;-4.7421,-1.6511,-.7196;-4.5103,-1.4142,1.7513;-1.8465,-2.037,-.8139;-1.552,-1.2196,1.4091;-3.0903,2.2927,-1.0613;-.4883,-2.3664,-.8856;-.2045,-1.5476,1.3627;.339,-2.1253,.2105;-1.6825,2.4946,-.5366;-.6828,1.5741,-.8547;-1.3611,3.6236,.2228;.6269,1.7949,-.4357;-.0457,3.8351,.6344;2.3559,-2.7443,-.9746;.9617,2.9292,.3054;3.8257,-2.9053,-.6526;2.8041,.7759,-.2437;3.9274,.8525,-1.0595;2.9185,.5401,1.1246;5.1928,.6944,-.493;4.1867,.3906,1.6808;5.3262,.4672,.8765;-4.9709,.86,.4583;-3.2989,.9558,1.0524;-4.7218,-2.7426,-.6563;-5.7796,-1.3237,-.6083;-4.4093,-1.36,-1.7165;-5.5708,-1.1475,1.7665;-4.0298,-.908,2.5912;-4.4277,-2.4925,1.9111;-2.4551,-2.2372,-1.686;-1.9307,-.7515,2.3096;-3.7924,2.9367,-.5187;-3.1277,2.577,-2.1169;-.0973,-2.8034,-1.7945;.4446,-1.3483,2.2074;-.9114,.6816,-1.4239;-2.1365,4.3341,.488;.2042,4.7139,1.2183;2.1922,-1.933,-1.6916;1.9424,-3.6684,-1.3914;1.9819,3.1034,.6205;3.9804,-3.7246,.0545;4.3771,-3.1331,-1.5686;4.2322,-1.9872,-.2239;3.8022,1.0288,-2.1211;2.0266,.471,1.7343;6.0716,.7486,-1.1252;4.283,.2031,2.7442;6.3098,.3444,1.3147;</scalar>
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                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=6,53=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">99/5=1,9=1/99</scalar>
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                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Single Point Etofenprox/ CONF9 water</scalar>
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                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
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                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">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</array>
                     <array cmlx:templateRef="iatwgt"
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                            dictRef="x:x"
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
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                  <module cmlx:templateRef="l301.basis">
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                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
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                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
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                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
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                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">1344</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1932</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">1512</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">101</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">101</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2685.9799253626</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">F</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=131</scalar>
                  </module>
                  <module cmlx:templateRef="l301.dispersion">
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                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0695337766</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
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                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C25H28O3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2828023 0.1353360 0.1042303</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">One-electron integral symmetry used in STVInt</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 1344 RedAO= T EigKep= 1.06D-06 NBF= 1344</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 1335 1.00D-06 EigRej= 9.97D-07 NBFU= 1335</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 1486 1474 1485 1486 1486 MxSgAt= 56 MxSgA2= 56.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.57570762544</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.64924882218</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.073541196735</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.64932675948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000077937306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.64952544265</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000198683167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.64953543844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009995795</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.64953793135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002492910</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.64953803270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000101342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.64953805018</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017487</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.64953805085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.64953805117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000321</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.64953805089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000280</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1195.64953805</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.189932893287e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.155932644598e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.084425905981e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NGot=  4246732800 LenX=  4242110226 LenY=  4239822570</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT78831.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2023-05-13T09:30:00.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="101">-19.16775 -19.14981 -19.12845 -10.24025 -10.23676 -10.22898 -10.21607 -10.21521 -10.20690 -10.18494 -10.18371 -10.17761 -10.17754 -10.17708 -10.17569 -10.17551 -10.17340 -10.17285 -10.17170 -10.16970 -10.16883 -10.16870 -10.16853 -10.16700 -10.16617 -10.15280 -10.15070 -10.14794 -1.08043 -1.05834 -1.03342 -0.86771 -0.85862 -0.85408 -0.81321 -0.77365 -0.76743 -0.76383 -0.75371 -0.74592 -0.72894 -0.71696 -0.69947 -0.68227 -0.65043 -0.63685 -0.63538 -0.61686 -0.60775 -0.60082 -0.58661 -0.57649 -0.54924 -0.54074 -0.53221 -0.51111 -0.49685 -0.48955 -0.48731 -0.48143 -0.47707 -0.47227 -0.46871 -0.45983 -0.45088 -0.44652 -0.44148 -0.43092 -0.42754 -0.42071 -0.41879 -0.41312 -0.40530 -0.40336 -0.40296 -0.39790 -0.39460 -0.38052 -0.37931 -0.37404 -0.37157 -0.37059 -0.36317 -0.36103 -0.35883 -0.35207 -0.34727 -0.33759 -0.33547 -0.33330 -0.32763 -0.32244 -0.30979 -0.30811 -0.26953 -0.26446 -0.25840 -0.25782 -0.25211 -0.23026 -0.22100</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="1234">-0.02805 -0.02032 -0.01684 -0.01196 -0.00441 -0.00006 0.00392 0.01098 0.01582 0.01776 0.02392 0.02802 0.02957 0.03210 0.03740 0.04059 0.04403 0.04671 0.04899 0.05327 0.05619 0.05906 0.06009 0.06573 0.06693 0.07097 0.07662 0.08012 0.08142 0.08600 0.08790 0.09316 0.09346 0.09527 0.09771 0.10163 0.10411 0.10868 0.11085 0.11327 0.11402 0.12067 0.12243 0.12562 0.12590 0.12810 0.12859 0.13198 0.13481 0.13623 0.13911 0.14109 0.14559 0.14690 0.14774 0.14924 0.15454 0.15881 0.16012 0.16160 0.16316 0.16528 0.17040 0.17241 0.17313 0.17467 0.17879 0.17919 0.18053 0.18450 0.18607 0.18673 0.18993 0.19297 0.19432 0.19525 0.19911 0.19934 0.20031 0.20343 0.20473 0.20732 0.21127 0.21284 0.21499 0.21529 0.21829 0.22032 0.22097 0.22325 0.22426 0.22701 0.22796 0.22867 0.23212 0.23367 0.23559 0.23602 0.24113 0.24268 0.24472 0.24645 0.24715 0.24883 0.25076 0.25295 0.25334 0.25798 0.25889 0.26027 0.26324 0.26627 0.26996 0.27009 0.27317 0.27477 0.27678 0.27939 0.28159 0.28390 0.28606 0.28832 0.29093 0.29418 0.29554 0.29776 0.29968 0.30399 0.30538 0.30763 0.30906 0.31355 0.31481 0.31983 0.32084 0.32555 0.32681 0.32851 0.33308 0.33783 0.33960 0.34106 0.34190 0.34510 0.34938 0.35321 0.35506 0.35577 0.36113 0.36577 0.36753 0.37256 0.37367 0.37604 0.37691 0.37934 0.38193 0.38611 0.38945 0.39259 0.39774 0.40176 0.40502 0.40637 0.40810 0.41640 0.41721 0.42039 0.42505 0.42715 0.43201 0.43450 0.43985 0.44106 0.44602 0.44808 0.45065 0.45772 0.45894 0.46291 0.46597 0.46934 0.46946 0.46982 0.47588 0.47952 0.48020 0.48525 0.48810 0.48960 0.49396 0.49913 0.49996 0.50406 0.50587 0.50867 0.51266 0.51436 0.51600 0.51854 0.51959 0.52369 0.53086 0.53189 0.53453 0.53929 0.54408 0.54576 0.55013 0.55094 0.55232 0.55644 0.55985 0.56442 0.56534 0.56676 0.56995 0.57078 0.57565 0.57759 0.57954 0.58163 0.58380 0.58527 0.58890 0.59004 0.59103 0.59335 0.59484 0.59889 0.60239 0.60516 0.60726 0.60853 0.60969 0.61491 0.61651 0.61927 0.62018 0.62277 0.62527 0.62757 0.63012 0.63069 0.63240 0.63841 0.64122 0.64667 0.65119 0.65272 0.65783 0.65848 0.65923 0.66243 0.66356 0.66946 0.67217 0.67623 0.68089 0.68428 0.68977 0.69161 0.69479 0.69794 0.69950 0.70254 0.70561 0.71044 0.71162 0.71482 0.71887 0.72136 0.72455 0.72661 0.72861 0.73139 0.73736 0.74215 0.74788 0.75087 0.75418 0.75631 0.76175 0.76539 0.76717 0.76985 0.77183 0.77497 0.77751 0.78166 0.78512 0.78695 0.79127 0.79562 0.80115 0.80348 0.80587 0.81056 0.81644 0.81978 0.82509 0.82618 0.82756 0.83318 0.83735 0.84699 0.84949 0.85462 0.85977 0.86629 0.86755 0.87158 0.87379 0.87737 0.88343 0.88698 0.89082 0.89282 0.89448 0.89697 0.90649 0.91127 0.91447 0.92204 0.92496 0.92784 0.93174 0.93694 0.93974 0.94654 0.94814 0.95359 0.95757 0.96100 0.96617 0.96807 0.97108 0.97701 0.98475 0.99001 0.99338 0.99672 0.99992 1.00279 1.01036 1.01308 1.01550 1.01595 1.02804 1.03352 1.03690 1.04309 1.05490 1.05675 1.05939 1.06596 1.06696 1.07124 1.07850 1.08308 1.08657 1.09267 1.09691 1.10163 1.10486 1.10859 1.10897 1.11726 1.11878 1.12815 1.12913 1.13238 1.13429 1.14211 1.14336 1.14754 1.15079 1.15576 1.15594 1.16325 1.16960 1.17490 1.17889 1.18030 1.18296 1.18601 1.19078 1.20063 1.20389 1.20510 1.20706 1.20883 1.21497 1.21639 1.21927 1.22264 1.22633 1.22856 1.23696 1.24079 1.24081 1.24604 1.24885 1.25107 1.25363 1.25842 1.25928 1.26705 1.26931 1.27058 1.27281 1.27461 1.27709 1.28144 1.28488 1.29090 1.29316 1.29565 1.29868 1.30214 1.30783 1.30979 1.31076 1.31397 1.31675 1.32045 1.32328 1.32490 1.32810 1.33199 1.33468 1.33906 1.34601 1.34962 1.35159 1.35353 1.35667 1.36159 1.36488 1.36653 1.36970 1.37405 1.37734 1.38284 1.38526 1.39005 1.39229 1.39587 1.39802 1.39988 1.40187 1.40636 1.40992 1.41625 1.41840 1.42495 1.42626 1.43268 1.43609 1.43876 1.44220 1.44868 1.45180 1.45897 1.46242 1.46370 1.46617 1.46923 1.47009 1.47375 1.47612 1.48052 1.48543 1.49135 1.49355 1.49872 1.50230 1.50442 1.51044 1.51400 1.51618 1.52382 1.52591 1.52828 1.53224 1.53675 1.54431 1.54796 1.55036 1.55424 1.55560 1.55928 1.56566 1.57253 1.57343 1.58482 1.58648 1.59097 1.59333 1.59716 1.60473 1.60646 1.61411 1.61523 1.61713 1.61816 1.62087 1.63163 1.63413 1.64287 1.64544 1.65111 1.65643 1.66019 1.66322 1.67335 1.67576 1.68460 1.68792 1.69160 1.69451 1.70178 1.70589 1.71596 1.72602 1.73080 1.73751 1.74600 1.75476 1.75490 1.75757 1.76707 1.77471 1.77741 1.78313 1.79279 1.79485 1.79968 1.80524 1.81665 1.82334 1.83072 1.83317 1.84061 1.84808 1.85442 1.86324 1.86682 1.87013 1.87505 1.88370 1.88755 1.89183 1.90154 1.91175 1.92363 1.92834 1.93927 1.94742 1.94858 1.95360 1.95755 1.96013 1.97103 1.99042 1.99321 1.99597 2.00180 2.00921 2.01168 2.01856 2.02262 2.02992 2.03835 2.04124 2.04479 2.05526 2.05623 2.06787 2.07362 2.07676 2.08019 2.08750 2.09394 2.09887 2.10729 2.11030 2.11905 2.13044 2.13266 2.14003 2.14480 2.15028 2.15692 2.16128 2.16571 2.16954 2.17746 2.18154 2.19973 2.20377 2.20899 2.21720 2.22293 2.22450 2.24046 2.24467 2.25381 2.26061 2.26474 2.26729 2.28557 2.28852 2.29980 2.30513 2.32157 2.33222 2.33868 2.35093 2.36437 2.37632 2.37994 2.39142 2.39706 2.40833 2.41918 2.43120 2.43300 2.44064 2.44549 2.46159 2.47213 2.48346 2.49097 2.49365 2.49718 2.50537 2.51801 2.52469 2.53001 2.53334 2.54120 2.54403 2.56354 2.57038 2.58580 2.60514 2.61058 2.61937 2.63019 2.65798 2.66894 2.68936 2.69098 2.69545 2.70249 2.72000 2.73272 2.74689 2.76044 2.76752 2.77145 2.78098 2.79684 2.80848 2.81060 2.81820 2.82121 2.82555 2.83206 2.83350 2.83952 2.84380 2.84802 2.85565 2.86417 2.86679 2.86968 2.87387 2.87654 2.88594 2.89057 2.89619 2.90198 2.90698 2.91517 2.91799 2.92477 2.92776 2.93257 2.94052 2.94184 2.94526 2.95291 2.95593 2.95891 2.97126 2.97270 2.97760 2.98205 2.98421 2.98989 2.99895 3.00164 3.00802 3.00921 3.01477 3.01827 3.02474 3.02736 3.03272 3.03511 3.04508 3.04692 3.06011 3.06733 3.06834 3.07356 3.07565 3.08377 3.08890 3.09471 3.10270 3.11130 3.11741 3.12014 3.12423 3.13370 3.13740 3.14364 3.15086 3.15533 3.16193 3.17028 3.17900 3.18178 3.19284 3.19741 3.20024 3.20622 3.20995 3.21471 3.22476 3.22905 3.23304 3.23623 3.24480 3.25607 3.25813 3.26129 3.26584 3.26832 3.27289 3.27465 3.27671 3.28509 3.28965 3.29142 3.29437 3.30586 3.31303 3.31544 3.31691 3.32232 3.32762 3.33016 3.33464 3.34016 3.34432 3.34931 3.35341 3.35592 3.36530 3.36907 3.37475 3.38035 3.38210 3.38593 3.39549 3.40081 3.40563 3.41220 3.41645 3.42258 3.42842 3.43135 3.43903 3.44469 3.45117 3.45347 3.45663 3.46783 3.47222 3.47645 3.48120 3.48471 3.49194 3.49676 3.50237 3.51183 3.51675 3.52642 3.53274 3.54229 3.55446 3.56062 3.56768 3.57350 3.58217 3.58479 3.58826 3.59790 3.60160 3.60801 3.61247 3.62315 3.62543 3.63854 3.64651 3.65110 3.65599 3.66631 3.67799 3.68285 3.68933 3.68990 3.70072 3.71170 3.71422 3.71912 3.72436 3.73316 3.73818 3.74495 3.75057 3.76530 3.76988 3.77549 3.78796 3.79063 3.79622 3.80782 3.80907 3.81593 3.81945 3.82837 3.84381 3.84779 3.86053 3.86434 3.87694 3.88299 3.89553 3.90059 3.90799 3.91992 3.93388 3.94334 3.94919 3.95368 3.96132 3.96636 3.97500 3.98094 3.98702 3.99880 4.00504 4.01329 4.02306 4.04516 4.05208 4.05525 4.08272 4.08915 4.09460 4.09750 4.12715 4.13747 4.14215 4.15111 4.15508 4.16346 4.17320 4.17786 4.19016 4.20145 4.20577 4.21358 4.22942 4.23423 4.23881 4.24150 4.25288 4.26393 4.27669 4.28616 4.30031 4.30955 4.32114 4.32488 4.32969 4.33354 4.34124 4.34796 4.35485 4.35756 4.36713 4.36889 4.37180 4.37312 4.37904 4.38151 4.38615 4.39194 4.39513 4.39737 4.40042 4.40691 4.41790 4.42004 4.42616 4.43043 4.44607 4.45458 4.45727 4.46208 4.46684 4.47427 4.48190 4.48525 4.49445 4.50054 4.50195 4.50739 4.51164 4.51610 4.52253 4.53038 4.53490 4.54744 4.55552 4.56300 4.56890 4.57304 4.57512 4.58008 4.58502 4.58788 4.59518 4.59953 4.60833 4.61135 4.61406 4.62554 4.63054 4.63270 4.64937 4.65561 4.65861 4.66452 4.68215 4.68831 4.69608 4.69885 4.70736 4.71318 4.72380 4.73502 4.74721 4.75672 4.76110 4.77529 4.78026 4.79044 4.80239 4.81288 4.82103 4.83578 4.84380 4.86926 4.88088 4.88601 4.90357 4.92057 4.93135 4.96917 4.98096 4.99908 5.00332 5.00947 5.03303 5.03936 5.09292 5.11172 5.18269 5.20966 5.26934 5.28026 5.29850 5.31153 5.32223 5.32841 5.36866 5.38643 5.40479 5.41920 5.43876 5.45719 5.45849 5.49046 5.50826 5.51717 5.53089 5.53690 5.54981 5.56064 5.56820 5.60003 5.64184 5.66171 5.69362 5.70787 5.72796 5.76887 5.78166 5.78853 5.80399 5.80777 5.82654 5.83492 5.85056 5.87450 5.87913 5.88425 5.89673 5.91970 5.92097 5.93778 5.94320 5.94865 5.95806 5.96497 5.97082 5.97901 5.98944 5.99958 6.01247 6.02403 6.02849 6.04469 6.14439 6.18233 6.18464 6.21621 6.24371 6.39782 6.46659 6.47369 6.52380 6.63664 6.66843 6.67652 6.69096 6.79792 6.85426 6.87978 7.11284 7.12192 7.13293 7.13736 7.15377 7.16414 7.17524 7.18970 7.19972 7.20565 7.21751 7.23186 7.24225 7.24752 7.25720 7.26604 7.27651 7.28796 7.31403 7.31768 7.32422 7.32504 7.33039 7.33617 7.34087 7.34548 7.35749 7.36101 7.37222 7.38130 7.38785 7.39165 7.39680 7.43212 7.44233 7.44797 7.44840 7.46206 7.46918 7.47405 7.47731 7.48122 7.48346 7.49952 7.50617 7.50714 7.51543 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50.30924 50.32579</array>
                     <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="56">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="56">O O O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="56">-0.625203 -0.603249 -0.655969 -0.593654 -0.085154 1.178302 -0.308189 -0.217794 -0.308094 -0.564640 0.027850 -0.508957 -0.759804 0.683946 0.493298 -0.453808 -0.549604 1.072330 -0.288655 0.246830 -0.568925 -0.869250 1.277087 -0.515195 -0.196381 -0.176500 -0.264970 -0.518435 0.143467 0.179269 0.159120 0.154089 0.173028 0.163235 0.176424 0.154251 0.153982 0.153378 0.134345 0.169159 0.158940 0.168859 0.157500 0.151202 0.153367 0.197868 0.165945 0.180517 0.163600 0.165878 0.264178 0.164864 0.179928 0.154578 0.156415 0.155403</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.6516 1.5610 0.7968</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.8698</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-144.8233 -163.5506 -160.1038</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.5464 -7.0704 9.7470</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.3360 -7.3914 -3.9446 -6.5464 -7.0704 9.7470</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">49.4811 24.3269 -3.2479 -19.5919 11.2168 10.5275 22.7226 -8.9424 -15.0972 6.8690</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8779.0081 -4043.2685 -1108.5776 -105.6476 -118.7100 -180.1839 143.9969 22.5003 5.0308 -2250.1733 -1707.3187 -876.8205 9.2390 -13.8097 -23.0226</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" 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               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="101">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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">
                  <list cmlx:templateRef="ginc">
                     <list dictRef="g:archive">
                        <list dictRef="g:archive1">
                           <scalar dataType="xsd:string" dictRef="cc:hostname">GINC-DEPAZ09</scalar>
                           <formula concise="C 25.0 H 28.0 O 3.0" formalCharge="0">
                              <atomArray count="25.0 28.0 3.0" elementType="C H O"/>
                           </formula>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">VALENTIN</scalar>
                           <scalar dataType="xsd:date">2023-05-13T00:00:00.000</scalar>
                           <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                        </list>
                        <scalar dataType="xsd:string" dictRef="cc:title">Single Point Etofenprox/ CONF9 water</scalar>
                        <list dictRef="cc:molecule">
                           <list type="chargemult">
                              <scalar dataType="xsd:string" dictRef="x:formalCharge">0</scalar>
                              <scalar dataType="xsd:string" dictRef="x:spinMultiplicity">1</scalar>
                           </list>
                        </list>
                        <list dictRef="g:archive.namevalue">
                           <scalar dataType="xsd:string">Version=EM64L-G16RevC.01</scalar>
                           <scalar dataType="xsd:string">State=1-A</scalar>
                           <scalar dataType="xsd:string">HF=-1195.6495381</scalar>
                           <scalar dataType="xsd:string">RMSD=4.262e-09</scalar>
                           <scalar dataType="xsd:string">Dipole=0.229778,0.336022,0.6127414</scalar>
                           <scalar dataType="xsd:string">Quadrupole=8.7697204,-11.5011269,2.7314064,-0.1769312,-7.0249401,1.0233153</scalar>
                           <scalar dataType="xsd:string">PG=C01 [X(C25H28O3)]</scalar>
                        </list>
                     </list>
                  </list>
                  <list id="molRoot0">
                     <module id="moleculeRoot">
                        <list type="molecule">
                           <atom elementType="O" id="a1"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-3.5764535042</scalar>
                           <scalar dataType="xsd:string">1.1397911822</scalar>
                           <scalar dataType="xsd:string">-0.3954396922</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a2"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">1.7813215607</scalar>
                           <scalar dataType="xsd:string">-2.1203901784</scalar>
                           <scalar dataType="xsd:string">-1.1534334134</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a3"/>
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