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               </parameter>
               <parameter dictRef="cc:hostname">
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               <parameter dictRef="cc:degfreedom">
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               <parameter dictRef="cc:degfreedom">
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               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C24H26F6N2O3)]</scalar>
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                  <scalar dataType="xsd:string">B3LYP</scalar>
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               <parameter dictRef="g:keyword">
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                  <array dataType="xsd:string" dictRef="g:command" size="3">/usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6470749/Gau-2711441.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6470749/"</array>
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                            dataType="xsd:double"
                            dictRef="x:x"
                            size="61">-0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000</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 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="64">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">1 2 3 4 5 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 17 17 17 18 18 18 19 19 20 20 21 22 23 23 24 24 25 25 26 26 27 28 28 29 29 30 31 31 31 34 34 34 35 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">32 32 32 33 33 33 16 20 10 21 22 31 12 13 21 29 14 17 36 15 18 37 16 38 39 16 40 41 42 19 43 44 19 45 46 47 48 22 23 24 25 26 49 28 50 27 51 27 52 32 30 53 30 54 33 34 55 56 35 57 58 59 60 61</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="64">1.343 1.3433 1.3358 1.3426 1.341 1.3356 1.433 1.3445 1.4159 1.3442 1.3455 1.4238 1.4644 1.462 1.3188 1.3264 1.5349 1.5313 1.093 1.5348 1.5306 1.0918 1.521 1.0935 1.0921 1.5248 1.0922 1.0936 1.0902 1.5282 1.0914 1.093 1.5277 1.0925 1.0916 1.0905 1.0917 1.4136 1.3844 1.3963 1.3808 1.3926 1.0807 1.3755 1.0781 1.3983 1.082 1.3791 1.0807 1.4919 1.3926 1.0825 1.3834 1.0829 1.4883 1.5114 1.096 1.0951 1.5211 1.0928 1.0922 1.0898 1.0915 1.09</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="118">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="118">16 10 22 8 8 12 21 10 10 10 14 14 17 10 10 10 15 15 18 12 12 12 16 16 38 13 13 13 16 16 40 7 7 7 14 14 15 12 12 12 19 19 43 13 13 13 19 19 45 17 17 17 18 18 47 7 7 22 8 8 11 9 9 20 20 20 26 21 21 28 22 22 27 23 23 27 25 25 26 24 24 30 11 11 30 28 28 29 9 9 9 34 34 55 1 1 1 2 2 3 4 4 4 5 5 6 31 31 31 35 35 57 34 34 34 59 59 60</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="118">7 8 9 10 10 10 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 35 35 35 35 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="118">20 21 31 12 13 13 29 14 17 36 17 36 36 15 18 37 18 37 37 16 38 39 38 39 39 16 40 41 40 41 41 14 15 42 15 42 42 19 43 44 43 44 44 19 45 46 45 46 46 18 47 48 47 48 48 22 23 23 11 24 24 20 25 25 26 49 49 28 50 50 27 51 51 27 52 52 26 32 32 30 53 53 30 54 54 29 33 33 34 55 56 55 56 56 2 3 27 3 27 27 5 6 30 6 30 30 35 57 58 57 58 58 59 60 61 60 61 61</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="118">120.0279 113.7919 118.538 108.887 107.6262 110.6161 118.4359 112.8719 105.8267 107.5882 115.7703 107.509 106.8652 113.0312 106.0177 107.4879 115.0847 107.6494 107.1977 112.8693 108.7958 108.852 109.1343 110.2991 106.6919 113.3162 108.4842 108.8573 111.149 108.2912 106.499 106.7807 110.5119 108.2139 111.2702 108.941 110.9806 114.0473 108.9551 107.2065 110.6357 109.1959 106.474 113.8707 107.4855 108.8057 109.3063 110.5845 106.4837 111.8608 110.6481 109.1748 110.4668 109.2077 105.2538 115.0259 125.8128 119.1573 112.4617 124.0522 123.4816 115.4997 124.7121 119.7876 120.7974 121.1261 118.0752 117.4084 121.9043 120.6873 120.2615 119.9947 119.7433 119.8447 118.4378 121.7173 120.1369 118.0328 121.8297 119.7788 119.0492 121.1719 123.1065 115.4914 121.4019 117.7827 119.7914 122.4129 108.5654 109.9417 109.9755 110.0998 110.4854 107.7708 105.9094 106.7278 111.8185 106.8181 112.2793 112.8339 106.1271 107.0029 111.8787 107.0228 111.8078 112.6091 113.7632 109.7598 106.4903 110.5159 109.756 106.2096 110.8308 111.138 112.0921 107.4976 107.2899 107.7824</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="118">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="172">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="172">20 20 20 16 16 21 21 10 10 31 31 22 22 22 8 8 8 13 13 13 8 8 8 12 12 12 29 29 21 21 10 10 10 17 17 17 36 36 36 10 10 10 14 14 14 36 36 36 10 10 10 18 18 18 37 37 37 10 10 10 15 15 15 37 37 37 12 12 12 38 38 38 39 39 39 13 13 13 40 40 40 41 41 41 12 12 12 43 43 43 44 44 44 13 13 13 45 45 45 46 46 46 7 7 23 23 7 7 22 22 8 8 11 11 9 9 20 20 20 20 49 49 21 21 50 50 22 22 51 51 23 23 52 52 25 25 25 26 26 26 24 24 53 53 11 11 54 54 28 28 28 29 29 29 9 9 9 55 55 55 56 56 56 31 31 31 57 57 57 58 58 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="172">7 7 7 7 7 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 34 34 34 34 34 34 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="172">16 16 16 20 20 10 10 21 21 22 22 31 31 31 12 12 12 12 12 12 13 13 13 13 13 13 21 21 29 29 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 27 27 27 27 27 27 27 27 32 32 32 32 32 32 30 30 30 30 30 30 30 30 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 35 35 35 35 35 35 35 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="172">14 15 42 22 23 12 13 11 24 20 25 34 55 56 14 17 36 14 17 36 15 18 37 15 18 37 8 24 30 54 16 38 39 16 38 39 16 38 39 19 43 44 19 43 44 19 43 44 16 40 41 16 40 41 16 40 41 19 45 46 19 45 46 19 45 46 7 15 42 7 15 42 7 15 42 7 14 42 7 14 42 7 14 42 18 47 48 18 47 48 18 47 48 17 47 48 17 47 48 17 47 48 9 25 9 25 26 49 26 49 28 50 28 50 27 51 27 51 27 52 27 52 30 53 30 53 26 32 26 32 25 32 25 32 1 2 3 1 2 3 29 33 29 33 28 33 28 33 4 5 6 4 5 6 35 57 58 35 57 58 35 57 58 59 60 61 59 60 61 59 60 61</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="172">-159.5282 79.316 -42.3899 -175.4601 5.2743 100.7957 -139.2591 176.3483 -4.3994 -177.9369 1.7693 177.2032 56.7055 -61.8064 60.6735 -171.7343 -57.768 -57.4022 70.19 -175.8437 -62.2515 170.7835 56.392 56.5916 -70.3734 175.2351 -179.9789 0.7638 -0.2181 179.9518 53.3469 -67.9411 176.1583 -68.8172 169.8948 53.9942 171.8346 50.5466 -65.354 -54.6186 -178.7644 66.3855 71.2168 -52.929 -167.7791 -169.0834 66.7708 -48.0793 -51.8794 -175.8197 68.6744 70.1301 -53.8102 -169.3161 -170.429 65.6306 -49.8753 54.7772 -66.4522 178.6158 -70.9416 167.829 52.897 169.3676 48.1382 -66.7937 -167.2412 -46.5688 76.1023 -46.1454 74.527 -162.8019 70.7581 -168.5695 -45.8984 164.4048 45.9526 -75.5366 -73.1221 168.4257 46.9365 43.5308 -74.9213 163.5895 42.5409 -81.0876 163.5265 165.7793 42.1508 -73.2351 -77.3503 159.0211 43.6353 -42.5109 81.2196 -163.4775 77.6993 -158.5701 -43.2672 -165.3822 -41.6517 73.6512 1.4047 -178.317 -179.2774 1.0009 177.9417 -1.6259 -1.2962 179.1363 -179.7482 0.2911 -0.5766 179.4626 -179.6389 0.1025 0.0555 179.7969 0.5261 -179.3123 -179.8934 0.2682 -0.1557 179.7791 179.8055 -0.2596 -0.8384 178.8809 179.4196 -0.8611 0.5521 -179.1563 -179.615 0.6766 -54.6705 64.2185 -174.9995 125.0438 -116.0672 4.7148 0.644 179.3653 -179.2894 -0.5682 -0.4751 -179.1605 179.3453 0.6598 -69.7225 49.1642 169.7082 108.9373 -132.1759 -11.6319 -61.9036 62.5025 177.0649 58.496 -177.0979 -62.5354 177.4207 -58.1731 56.3893 -173.8907 -54.4182 66.2664 62.1111 -178.4164 -57.7318 -54.7028 64.7697 -174.5457</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="172">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">961</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">926</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="g:primbasis">1468</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">961</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener">3770.7362754798</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">61</scalar>
                  <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                  <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                  <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                  <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= 926 RedAO= T EigKep= 1.26D-06 NBF= 926</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 922 1.00D-06 EigRej= 9.84D-07 NBFU= 922</array>
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               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
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                  <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 17 out of a maximum of 364</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"
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                            dictRef=""
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                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-3.15271934e-09</scalar>
                     </list>
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                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="354">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000009 0.000002 0.000599 0.000153</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.893507e-09</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="64">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">1 2 3 4 5 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 17 17 17 18 18 18 19 19 20 20 21 22 23 23 24 24 25 25 26 26 27 28 28 29 29 30 31 31 31 34 34 34 35 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">32 32 32 33 33 33 16 20 10 21 22 31 12 13 21 29 14 17 36 15 18 37 16 38 39 16 40 41 42 19 43 44 19 45 46 47 48 22 23 24 25 26 49 28 50 27 51 27 52 32 30 53 30 54 33 34 55 56 35 57 58 59 60 61</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="64">1.365 1.3662 1.3525 1.3646 1.3598 1.3526 1.4567 1.3597 1.4625 1.3575 1.361 1.4456 1.4846 1.4799 1.3323 1.3365 1.5408 1.5401 1.0919 1.544 1.5402 1.0916 1.5262 1.0931 1.0925 1.5314 1.0915 1.093 1.0881 1.5371 1.0932 1.0946 1.5369 1.0944 1.0933 1.0916 1.0936 1.4209 1.3918 1.4023 1.387 1.3971 1.0804 1.382 1.0785 1.4031 1.081 1.3864 1.0817 1.493 1.3988 1.0835 1.3893 1.0832 1.4923 1.5172 1.0958 1.0947 1.5299 1.0951 1.0951 1.0933 1.0949 1.093</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="118">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="118">16 10 22 8 8 12 21 10 10 10 14 14 17 10 10 10 15 15 18 12 12 12 16 16 38 13 13 13 16 16 40 7 7 7 14 14 15 12 12 12 19 19 43 13 13 13 19 19 45 17 17 17 18 18 47 7 7 22 8 8 11 9 9 20 20 20 26 21 21 28 22 22 27 23 23 27 25 25 26 24 24 30 11 11 30 28 28 29 9 9 9 34 34 55 1 1 1 2 2 3 4 4 4 5 5 6 31 31 31 35 35 57 34 34 34 59 59 60</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="118">7 8 9 10 10 10 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 35 35 35 35 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="118">20 21 31 12 13 13 29 14 17 36 17 36 36 15 18 37 18 37 37 16 38 39 38 39 39 16 40 41 40 41 41 14 15 42 15 42 42 19 43 44 43 44 44 19 45 46 45 46 46 18 47 48 47 48 48 22 23 23 11 24 24 20 25 25 26 49 49 28 50 50 27 51 51 27 52 52 26 32 32 30 53 53 30 54 54 29 33 33 34 55 56 55 56 56 2 3 27 3 27 27 5 6 30 6 30 30 35 57 58 57 58 58 59 60 61 60 61 61</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="118">120.2903 114.6942 118.8358 107.8067 105.3429 110.2126 117.7953 112.4349 105.971 106.6878 116.0083 107.582 107.7068 112.7058 106.1026 106.4924 115.4307 107.678 108.0052 113.559 108.1103 109.3809 107.9219 110.0705 107.6013 113.6542 108.8029 108.339 111.0251 107.3795 107.4166 105.3177 110.1257 107.5861 111.9156 110.002 111.6183 113.7339 108.455 107.3205 110.7171 109.2123 107.1442 113.6177 107.4755 108.395 109.2746 110.6657 107.1679 111.5751 110.2648 109.3571 110.1618 109.3787 105.9397 114.9068 125.548 119.5412 111.934 124.1315 123.9279 115.5001 124.7816 119.7182 120.5514 120.4915 118.957 117.5304 120.9563 121.5131 119.805 120.4381 119.7569 119.5756 119.5851 120.8392 120.8085 117.9993 121.189 119.2239 120.1034 120.6726 122.9389 116.3262 120.7345 118.5821 120.0987 121.2911 107.7726 109.0213 109.0695 110.898 111.151 108.8837 105.1832 106.3599 112.5795 106.2571 112.5128 113.3319 105.5698 106.2776 112.3733 106.7619 112.3194 113.0067 113.4319 108.9001 106.9477 110.4321 110.0541 106.8076 110.8799 110.8359 111.2919 107.9362 107.8428 107.913</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="118">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="171">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="171">20 20 20 16 16 21 21 10 10 31 31 22 22 22 8 8 8 13 13 13 8 8 8 12 12 12 29 29 21 21 10 10 10 17 17 17 36 36 36 10 10 10 14 14 14 36 36 36 10 10 10 18 18 18 37 37 37 10 10 10 15 15 15 37 37 37 12 12 12 38 38 38 39 39 39 13 13 13 40 40 40 41 41 41 12 12 12 43 43 43 44 44 44 13 13 13 45 45 45 46 46 46 7 7 23 23 7 7 22 22 8 8 11 11 9 9 20 20 20 20 49 49 21 21 50 50 22 22 51 51 23 23 52 52 25 25 25 26 26 26 24 24 53 53 11 11 54 54 28 28 28 29 29 29 9 9 9 55 55 55 56 56 56 31 31 31 57 57 57 58 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="171">7 7 7 7 7 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 34 34 34 34 34 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="171">16 16 16 20 20 10 10 21 21 22 22 31 31 31 12 12 12 12 12 12 13 13 13 13 13 13 21 21 29 29 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 27 27 27 27 27 27 27 27 32 32 32 32 32 32 30 30 30 30 30 30 30 30 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 35 35 35 35 35 35 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="171">14 15 42 22 23 12 13 11 24 20 25 34 55 56 14 17 36 14 17 36 15 18 37 15 18 37 8 24 30 54 16 38 39 16 38 39 16 38 39 19 43 44 19 43 44 19 43 44 16 40 41 16 40 41 16 40 41 19 45 46 19 45 46 19 45 46 7 15 42 7 15 42 7 15 42 7 14 42 7 14 42 7 14 42 18 47 48 18 47 48 18 47 48 17 47 48 17 47 48 17 47 48 9 25 9 25 26 49 26 49 28 50 28 50 27 51 27 51 27 52 27 52 30 53 30 53 26 32 26 32 25 32 25 32 1 2 3 1 2 3 29 33 29 33 28 33 28 33 4 5 6 4 5 6 35 57 58 35 57 58 35 57 58 59 60 61 59 60 61 59 60</array>
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                               delimiter="|"
                               dictRef="g:deriv"
                               size="171">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">-0.0685767193</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">C24H26F6N2O3</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="F"
                                 id="a1"
                                 x3="-7.913284"
                                 y3="0.142911"
                                 z3="0.045053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-7.41217"
                                 y3="0.097511"
                                 z3="-2.03915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-7.569161"
                                 y3="-1.740396"
                                 z3="-0.932455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="8.240983"
                                 y3="1.379603"
                                 z3="0.663919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="8.573467"
                                 y3="0.019576"
                                 z3="-0.961118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="7.985185"
                                 y3="2.049461"
                                 z3="-1.366076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.740767"
                                 y3="0.129419"
                                 z3="0.581998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.416437"
                                 y3="-0.346388"
                                 z3="-0.400478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.211121"
                                 y3="2.207012"
                                 z3="0.291467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="2.051143"
                                 y3="-1.59567"
                                 z3="0.156964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="4.057643"
                                 y3="1.021988"
                                 z3="-0.978941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.562257"
                                 y3="-1.381502"
                                 z3="1.520657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.999078"
                                 y3="-2.164861"
                                 z3="-0.683602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.32718"
                                 y3="-0.47191"
                                 z3="1.575651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.271751"
                                 y3="-1.305044"
                                 z3="-0.719604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.796323"
                                 y3="-0.945037"
                                 z3="0.666133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.388624"
                                 y3="-2.777296"
                                 z3="2.126106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.797393"
                                 y3="-3.600736"
                                 z3="-0.19343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.500225"
                                 y3="-3.707743"
                                 z3="1.301285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
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2.04935 2.05440 2.05778 2.06362 2.06845 2.07341 2.08679 2.09044 2.09791 2.10515 2.11551 2.11787 2.12772 2.13430 2.14584 2.16176 2.16796 2.17528 2.18455 2.18750 2.19454 2.21097 2.21518 2.22213 2.22978 2.23761 2.24069 2.24840 2.25925 2.27555 2.28086 2.28346 2.29304 2.30217 2.31793 2.32636 2.33318 2.33771 2.34609 2.35013 2.35416 2.36098 2.36896 2.37372 2.37861 2.38818 2.40281 2.42308 2.43091 2.44537 2.45375 2.46693 2.47161 2.47420 2.48499 2.50827 2.51502 2.52102 2.52755 2.54136 2.54844 2.55524 2.55980 2.56538 2.57405 2.57904 2.60618 2.61866 2.62747 2.63225 2.64146 2.64360 2.65565 2.65885 2.66804 2.67414 2.67859 2.68735 2.69483 2.71065 2.71490 2.71991 2.72205 2.72855 2.73754 2.74757 2.75195 2.75613 2.76192 2.76416 2.77515 2.77582 2.78154 2.79486 2.80154 2.80274 2.80780 2.81970 2.82482 2.83151 2.83194 2.83768 2.84358 2.85362 2.86426 2.86835 2.86914 2.88442 2.88569 2.89531 2.90560 2.90802 2.91615 2.92061 2.93042 2.93431 2.94937 2.96478 2.96903 2.97660 2.97924 2.98746 2.99337 3.00261 3.01593 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6.30937 6.33470 6.34578 6.34728 6.35650 6.36760 6.37969 6.38507 6.39479 6.41058 6.44671 6.48073 6.49188 6.73315 6.73484 6.77861 6.78391 23.53552 23.54206 23.66057 23.71458 23.82453 23.88132 23.90272 23.92428 23.93669 23.94311 23.95327 23.96126 23.96973 23.98815 23.99526 24.00102 24.01071 24.02121 24.07908 24.08704 24.09282 24.11383 24.16788 24.20315 35.54035 35.69824 49.96648 49.98212 50.03923 66.73981 66.74214 66.76545 66.77280 66.82089 66.83202</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">0.7450 -4.6350 3.4910</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.8502</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-269.3104 -178.5292 -204.2686</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-25.5451 3.9294 -3.3303</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-51.9410 38.8402 13.1008 -25.5451 3.9294 -3.3303</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">45.9092 36.9767 -9.0905 -60.6305 -5.2359 88.5957 22.2242 -6.1891 -1.1455 -10.8068</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-33948.9597 -4842.3531 -1409.9902 -958.9036 -1.5940 -48.6550 -5.9218 13.7807 -19.6848 -5225.6595 -5089.3291 -1092.6506 -81.9951 22.4728 38.4072</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">C24H26F6N2O3</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="F"
                                 id="a1"
                                 x3="-7.871116"
                                 y3="0.480723"
                                 z3="-0.003399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-7.263688"
                                 y3="0.558155"
                                 z3="-2.084582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-7.600188"
                                 y3="-1.363961"
                                 z3="-1.124158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="7.910691"
                                 y3="1.771006"
                                 z3="0.668276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="8.473027"
                                 y3="0.379079"
                                 z3="-0.898138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="7.653969"
                                 y3="2.328198"
                                 z3="-1.41733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.657842"
                                 y3="-0.030492"
                                 z3="0.638813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.316319"
                                 y3="-0.62341"
                                 z3="-0.508095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-2.95953"
                                 y3="2.18804"
                                 z3="0.445733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="2.031836"
                                 y3="-1.937615"
                                 z3="0.067088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="3.83529"
                                 y3="0.898185"
                                 z3="-1.096781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.595784"
                                 y3="-1.733799"
                                 z3="1.471448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.918639"
                                 y3="-2.485427"
                                 z3="-0.739548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.383032"
                                 y3="-0.78947"
                                 z3="1.579454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.333835"
                                 y3="-1.582756"
                                 z3="-0.717512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.789995"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.410065"
                                 y3="-3.142281"
                                 z3="2.066166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.702846"
                                 y3="-3.928178"
                                 z3="-0.245618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.442896"
                                 y3="-4.029171"
                                 z3="1.26581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.954472"
                                 y3="-0.156619"
                                 z3="0.24932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.623893"
                                 y3="-0.260149"
                                 z3="-0.473437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.671257"
                                 y3="1.06621"
                                 z3="0.150546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.601652"
                                 y3="-1.356073"
                                 z3="-0.032536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.63052"
                                 y3="-1.003434"
                                 z3="0.159644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.005808"
                                 y3="1.052371"
                                 z3="-0.226939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.946404"
                                 y3="-1.365524"
                                 z3="-0.411138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-5.638859"
                                 y3="-0.168196"
                                 z3="-0.506636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.916304"
                                 y3="-0.498113"
                                 z3="0.123447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="5.084064"
                                 y3="1.373739"
                                 z3="-1.121605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="6.155461"
                                 y3="0.714168"
                                 z3="-0.532261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-3.629652"
                                 y3="3.468485"
                                 z3="0.409848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a32"
                                 x3="-7.072281"
                                 y3="-0.135091"
                                 z3="-0.923048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="7.529656"
                                 y3="1.295535"
                                 z3="-0.552698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-2.626188"
                                 y3="4.528139"
                                 z3="0.824726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-2.134154"
                                 y3="4.369522"
                                 z3="2.264675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.429987"
                                 y3="-1.260339"
                                 z3="1.993211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.275969"
                                 y3="-2.531448"
                                 z3="-1.769928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.702503"
                                 y3="0.210187"
                                 z3="1.273764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.062093"
                                 y3="-0.72933"
                                 z3="2.622002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.135502"
                                 y3="-2.079898"
                                 z3="-1.2667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.099448"
                                 y3="-0.656351"
                                 z3="-1.248044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.350526"
                                 y3="-2.003249"
                                 z3="1.165715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.073679"
                                 y3="-3.039292"
                                 z3="3.101263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.395901"
                                 y3="-3.617291"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.602008"
                                 y3="-4.499388"
                                 z3="-0.496494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-0.125243"
                                 y3="-4.365703"
                                 z3="-0.809624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-0.590846"
                                 y3="-3.758305"
                                 z3="1.488725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="0.556378"
                                 y3="-5.069063"
                                 z3="1.584846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-3.07094"
                                 y3="-2.294684"
                                 z3="0.036135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="4.403988"
                                 y3="-1.933095"
                                 z3="0.657202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-5.561491"
                                 y3="1.976065"
                                 z3="-0.308516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-5.433615"
                                 y3="-2.306664"
                                 z3="-0.627796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="6.725932"
                                 y3="-1.037804"
                                 z3="0.600115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="5.229132"
                                 y3="2.31603"
                                 z3="-1.635807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-4.481241"
                                 y3="3.44536"
                                 z3="1.09915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-3.999551"
                                 y3="3.650274"
                                 z3="-0.6043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-1.781643"
                                 y3="4.509109"
                                 z3="0.127861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-3.11737"
                                 y3="5.498939"
                                 z3="0.700534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-1.442526"
                                 y3="5.173358"
                                 z3="2.53092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-2.972545"
                                 y3="4.399253"
                                 z3="2.968207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a61"
                                 x3="-1.612429"
                                 y3="3.419165"
                                 z3="2.403403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C24H26F6N2O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">478.25881919999966</scalar>
                        </property>
                        <formula convention="iupac:inchi" inline="InChI=1/24C.6F.2N.3O.26H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;1;2;3;4;5;6;10;11;7;8;9;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/rA:61nF0F0F0F0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-7.8711,.4807,-.0034;-7.2637,.5582,-2.0846;-7.6002,-1.364,-1.1242;7.9107,1.771,.6683;8.473,.3791,-.8981;7.654,2.3282,-1.4173;-1.6578,-.0305,.6388;2.3163,-.6234,-.5081;-2.9595,2.188,.4457;2.0318,-1.9376,.0671;3.8353,.8982,-1.0968;1.5958,-1.7338,1.4714;.9186,-2.4854,-.7395;.383,-.7895,1.5795;-.3338,-1.5828,-.7175;-.79,-1.1992,.6931;1.4101,-3.1423,2.0662;.7028,-3.9282,-.2456;.4429,-4.0292,1.2658;-2.9545,-.1566,.2493;3.6239,-.2601,-.4734;-3.6713,1.0662,.1505;-3.6017,-1.3561,-.0325;4.6305,-1.0034,.1596;-5.0058,1.0524,-.2269;-4.9464,-1.3655,-.4111;-5.6389,-.1682,-.5066;5.9163,-.4981,.1234;5.0841,1.3737,-1.1216;6.1555,.7142,-.5323;-3.6297,3.4685,.4098;-7.0723,-.1351,-.923;7.5297,1.2955,-.5527;-2.6262,4.5281,.8247;-2.1342,4.3695,2.2647;2.43,-1.2603,1.9932;1.276,-2.5314,-1.7699;.7025,.2102,1.2738;.0621,-.7293,2.622;-1.1355,-2.0799,-1.2667;-.0994,-.6564,-1.248;-1.3505,-2.0032,1.1657;1.0737,-3.0393,3.1013;2.3959,-3.6173,2.093;1.602,-4.4994,-.4965;-.1252,-4.3657,-.8096;-.5908,-3.7583,1.4887;.5564,-5.0691,1.5848;-3.0709,-2.2947,.0361;4.404,-1.9331,.6572;-5.5615,1.9761,-.3085;-5.4336,-2.3067,-.6278;6.7259,-1.0378,.6001;5.2291,2.316,-1.6358;-4.4812,3.4454,1.0992;-3.9996,3.6503,-.6043;-1.7816,4.5091,.1279;-3.1174,5.4989,.7005;-1.4425,5.1734,2.5309;-2.9725,4.3993,2.9682;-1.6124,3.4192,2.4034;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1958755 0.0391533 0.0350044</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= 876 874 874 874 876 MxSgAt= 61 MxSgA2= 61.</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= 926 RedAO= T EigKep= 1.08D-06 NBF= 926</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 923 1.00D-06 EigRej= 8.36D-07 NBFU= 923</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= 876 875 875 875 876 MxSgAt= 61 MxSgA2= 61.</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">2.93100991e-01 -1.82353491e+00 1.37347586e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="61">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="61">9 9 9 9 9 9 8 8 8 7 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011852383 0.011663867 0.006413980</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004175039 -0.014952030 0.009095477</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005057455 -0.003609332 -0.014747071</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006243768 0.015823490 0.003656415</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011123418 -0.006005383 -0.010914528</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002975984 -0.007369723 0.013629450</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005282044 0.004042604 0.008397112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008528439 -0.005695824 0.013726700</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008380723 0.003056088 0.003593301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003074831 0.001864450 -0.014671373</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007491908 -0.004787329 0.008491932</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000987153 0.008792914 0.000913805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002090611 -0.007307650 -0.002248949</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000959868 0.003879679 0.003297559</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003146949 -0.005314539 0.001276033</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004635336 0.001716689 -0.007929222</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000996667 0.004634566 -0.002579967</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000414889 -0.003208019 -0.004589213</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002789254 0.001609145 -0.004462975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005733514 -0.002542230 -0.001091352</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006153281 0.002505509 -0.004027938</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002516781 -0.001893149 -0.005647988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001721782 -0.000522421 -0.006500133</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000090848 0.002448118 -0.005354223</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005464047 -0.000679428 0.004997707</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000143949 -0.001298794 -0.005901263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000474863 0.000640387 0.001166852</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003959527 0.002458790 -0.004399807</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005528796 -0.001939819 0.008487043</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001379986 -0.000140147 -0.001522784</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006674912 -0.000590545 0.008889948</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016543088 0.005035050 -0.001427898</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014805098 -0.002345846 -0.003303438</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000275398 -0.001268668 0.002743715</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001555979 0.003252914 0.000049965</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000850148 -0.001702139 0.000895929</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001275631 0.000282419 0.001377268</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000110910 -0.002153549 0.000023002</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001108700 0.000398158 -0.000302454</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000746936 0.000549907 -0.000151294</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000782526 0.001600912 0.000954679</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000091991 -0.000435806 0.001513846</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001010435 0.001213077 0.000415402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001368761 -0.000638829 -0.000264725</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001649361 0.000142723 -0.000140683</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001338219 -0.000732750 -0.000059070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000705639 0.000030253 0.001027385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000357056 0.000308345 -0.001592501</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000892728 0.000278908 0.000789764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001700521 -0.000043797 0.000534212</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000090151 -0.000053187 -0.000975967</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002111044 -0.000584263 -0.000150368</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001761820 -0.000069797 0.000271956</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002311506 -0.000104972 0.000308533</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000219955 0.001068042 -0.001353049</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000637646 -0.001094180 -0.000928064</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001432350 -0.001219531 -0.000915215</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001331395 0.000018901 0.001769933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001273756 0.000640683 0.002222703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002076637 0.001115688 -0.000604727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000790807 -0.000768596 -0.002173369</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.016543088</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.004810620</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">-1865.01783413673</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1865.01783597969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001842961</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1865.01783597038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000009311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1865.01783600009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029709</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1865.01783600047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000385</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1865.01783600105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000581</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1865.01783600122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000165</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1865.01783600079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000432</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1865.01783600134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000555</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">-1865.01783600</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.858057960517e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.189592246968e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.412964650720e+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=  1415577600 LenX=  1413712404 LenY=  1412787922</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">PT219219.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Sep  3 04:48:20 2024</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="61">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="61">F F F F F F O O O N N C C C C C C C C C C C C C C C C C C C C C C C C 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="61">-0.102656 -0.090288 -0.167820 -0.096223 -0.109261 -0.159146 -0.003929 0.092373 -0.164759 0.220387 -0.184496 -0.021118 -0.527556 -0.791965 -0.101311 -0.057958 -0.448586 -0.321420 -0.359408 0.055472 -0.449751 -0.254333 -0.505528 0.318133 0.601762 -0.871315 -0.451830 0.056443 -0.425697 -0.343017 -0.139033 1.353378 0.837132 -0.500897 -0.470709 0.192711 0.185046 0.196570 0.192280 0.188107 0.196573 0.190817 0.169585 0.166736 0.164840 0.167411 0.158838 0.163443 0.197341 0.197183 0.189867 0.163871 0.185542 0.170867 0.184255 0.186348 0.163678 0.166641 0.151509 0.146784 0.148092</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="131">-24.72468 -24.72153 -24.72083 -24.71851 -24.71583 -24.71525 -19.18906 -19.16101 -19.16002 -14.37024 -14.32813 -10.43998 -10.43407 -10.28441 -10.24922 -10.24650 -10.23059 -10.22983 -10.21986 -10.20964 -10.20769 -10.20515 -10.20447 -10.20067 -10.19190 -10.18829 -10.18738 -10.18221 -10.16514 -10.16477 -10.16464 -10.16452 -10.16446 -10.16075 -10.15150 -1.32587 -1.32130 -1.24068 -1.23651 -1.23450 -1.22977 -1.11287 -1.08442 -1.06245 -0.97126 -0.90822 -0.87660 -0.84142 -0.81090 -0.79683 -0.78850 -0.78422 -0.77896 -0.77411 -0.75328 -0.71936 -0.71165 -0.68950 -0.68136 -0.67104 -0.65930 -0.64882 -0.63069 -0.62633 -0.61413 -0.60492 -0.60460 -0.60195 -0.60034 -0.59857 -0.58424 -0.57796 -0.57131 -0.55991 -0.54298 -0.52168 -0.51629 -0.51279 -0.50142 -0.49433 -0.48532 -0.48361 -0.48309 -0.48100 -0.47972 -0.47407 -0.46511 -0.46208 -0.46106 -0.45345 -0.44818 -0.44789 -0.44506 -0.44221 -0.44152 -0.43781 -0.43553 -0.42967 -0.42635 -0.42609 -0.42411 -0.42301 -0.42157 -0.41672 -0.41348 -0.40353 -0.40226 -0.39718 -0.39428 -0.39171 -0.38079 -0.37495 -0.36770 -0.36243 -0.35509 -0.35185 -0.34334 -0.34043 -0.33809 -0.33270 -0.32945 -0.32529 -0.31908 -0.31010 -0.30745 -0.30377 -0.29283 -0.26318 -0.25748 -0.24653 -0.22673</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="792">-0.04867 -0.03435 -0.02891 -0.01367 0.00017 0.00915 0.01069 0.01652 0.02022 0.02287 0.02718 0.03160 0.03242 0.03484 0.03769 0.04065 0.04392 0.04562 0.04905 0.05076 0.05238 0.05546 0.05836 0.06249 0.06447 0.06940 0.07149 0.07388 0.07530 0.07929 0.08257 0.08302 0.08533 0.08569 0.09000 0.09371 0.09570 0.09636 0.09862 0.10177 0.10246 0.10696 0.10859 0.11141 0.11332 0.11364 0.11495 0.11682 0.12104 0.12212 0.12547 0.12996 0.13029 0.13292 0.13617 0.13986 0.14132 0.14276 0.14604 0.14735 0.14804 0.15108 0.15218 0.15572 0.15876 0.16049 0.16219 0.16464 0.16572 0.16835 0.17045 0.17125 0.17366 0.17575 0.17759 0.18000 0.18297 0.18463 0.18682 0.18943 0.19048 0.19073 0.19260 0.19536 0.19702 0.19990 0.20244 0.20385 0.20454 0.20634 0.20959 0.21085 0.21312 0.21596 0.21707 0.21802 0.21928 0.22021 0.22316 0.22433 0.22615 0.22645 0.22994 0.23192 0.23287 0.23432 0.23603 0.24029 0.24101 0.24508 0.24781 0.24934 0.25207 0.25374 0.25510 0.25640 0.25942 0.26065 0.26202 0.26245 0.26444 0.26626 0.26649 0.27071 0.27280 0.27430 0.27898 0.28225 0.28394 0.28604 0.28899 0.29113 0.29277 0.29415 0.29631 0.29837 0.30018 0.30472 0.30547 0.30992 0.31158 0.31461 0.31558 0.31906 0.32204 0.32448 0.32927 0.33132 0.33276 0.33472 0.33751 0.33924 0.34147 0.34300 0.34437 0.34508 0.34778 0.35087 0.35302 0.35551 0.35783 0.36005 0.36486 0.36724 0.37010 0.37116 0.37408 0.37694 0.38008 0.38457 0.38652 0.38860 0.38968 0.39322 0.39501 0.39725 0.39960 0.40111 0.40555 0.41157 0.41761 0.42185 0.42350 0.42511 0.42833 0.42875 0.43542 0.43770 0.44159 0.44457 0.44816 0.45368 0.45881 0.46163 0.46524 0.46823 0.47053 0.47571 0.47900 0.48223 0.48905 0.49577 0.49697 0.51344 0.51521 0.51612 0.52415 0.52648 0.53259 0.53646 0.54374 0.54724 0.55118 0.55454 0.56330 0.56683 0.57112 0.57184 0.57820 0.57981 0.58191 0.58337 0.59347 0.59529 0.59915 0.60090 0.60334 0.61015 0.61278 0.61658 0.61751 0.61975 0.62751 0.63428 0.63719 0.64109 0.64466 0.65150 0.65342 0.66029 0.66481 0.66652 0.66808 0.67619 0.67738 0.68023 0.68295 0.68411 0.68898 0.69229 0.69615 0.69797 0.70091 0.70290 0.70411 0.70799 0.71080 0.71291 0.71601 0.72252 0.72384 0.72622 0.72982 0.73359 0.73563 0.74012 0.74365 0.74695 0.74921 0.75551 0.76022 0.76170 0.76315 0.77071 0.77326 0.77444 0.77885 0.78053 0.78804 0.79038 0.79524 0.80322 0.80568 0.81701 0.82044 0.82314 0.83020 0.83127 0.83289 0.84310 0.85081 0.85890 0.86832 0.87347 0.89114 0.89871 0.90022 0.90967 0.91641 0.91876 0.92374 0.92541 0.92927 0.93164 0.93447 0.95487 0.95631 0.96262 0.97420 0.97988 0.98485 0.99137 0.99875 1.00448 1.01001 1.01387 1.01624 1.02690 1.03046 1.04001 1.04046 1.04420 1.05158 1.05804 1.06026 1.06411 1.06845 1.07210 1.08069 1.08787 1.08955 1.09964 1.10756 1.11356 1.11459 1.12872 1.14039 1.14824 1.15595 1.15785 1.16292 1.17646 1.18241 1.18915 1.19671 1.20710 1.21339 1.22260 1.22899 1.24728 1.26134 1.26606 1.27119 1.28048 1.28443 1.28985 1.29792 1.30918 1.33282 1.33661 1.34091 1.34550 1.35180 1.35823 1.36320 1.38394 1.38992 1.39390 1.39994 1.40214 1.40551 1.40790 1.41312 1.41674 1.41972 1.42285 1.42918 1.43568 1.43965 1.44989 1.45737 1.46793 1.47052 1.47225 1.47401 1.47560 1.48188 1.48773 1.49786 1.49948 1.50628 1.51613 1.52076 1.52141 1.52816 1.53171 1.53568 1.54498 1.54804 1.54960 1.55435 1.55708 1.55909 1.56276 1.57099 1.57600 1.58225 1.58547 1.59116 1.59345 1.59825 1.59990 1.60432 1.61407 1.61719 1.61864 1.62556 1.62791 1.62906 1.63617 1.64487 1.64917 1.65161 1.65407 1.65909 1.66186 1.66682 1.67411 1.67585 1.67771 1.68060 1.68692 1.68826 1.69137 1.69890 1.70366 1.71319 1.71450 1.72273 1.72579 1.73324 1.74065 1.74973 1.75728 1.76071 1.77039 1.77171 1.78263 1.78453 1.78885 1.79360 1.79712 1.80239 1.80675 1.81140 1.81552 1.81827 1.82305 1.82992 1.83423 1.83802 1.85171 1.86098 1.86744 1.87024 1.87698 1.88130 1.88429 1.88821 1.89860 1.90381 1.90703 1.91209 1.91614 1.92399 1.92664 1.93499 1.93633 1.94834 1.95921 1.96663 1.97359 1.98266 1.99738 1.99868 2.00107 2.01496 2.02260 2.02347 2.03312 2.03481 2.05028 2.05117 2.05520 2.05963 2.06633 2.07573 2.08138 2.09236 2.09880 2.10560 2.11160 2.11960 2.12705 2.13849 2.14759 2.16415 2.17075 2.17538 2.18059 2.18709 2.19798 2.20635 2.21184 2.22323 2.22983 2.23221 2.23882 2.25198 2.26893 2.27548 2.27710 2.28364 2.30143 2.30421 2.31216 2.32625 2.32791 2.33442 2.33739 2.34852 2.35374 2.36377 2.36995 2.37285 2.38100 2.39461 2.41111 2.42042 2.44178 2.45156 2.46102 2.46593 2.46968 2.47783 2.50433 2.50852 2.51372 2.51908 2.53011 2.54302 2.54751 2.55085 2.55617 2.56682 2.57327 2.60244 2.61458 2.62400 2.63034 2.63581 2.63914 2.64612 2.65813 2.66007 2.66476 2.66837 2.67450 2.67906 2.69858 2.70287 2.70577 2.71707 2.72132 2.72747 2.73530 2.74038 2.74846 2.75405 2.76231 2.76550 2.77301 2.77692 2.78694 2.79458 2.79511 2.79990 2.80924 2.81409 2.81665 2.82293 2.82768 2.83345 2.83896 2.85149 2.85800 2.86019 2.86716 2.87777 2.88479 2.89604 2.89884 2.90499 2.91054 2.91499 2.92269 2.93402 2.94583 2.95633 2.96055 2.96385 2.97259 2.97407 2.98897 3.00886 3.01439 3.02877 3.03577 3.03632 3.04974 3.05534 3.06574 3.08366 3.09359 3.10148 3.13135 3.13291 3.13782 3.15431 3.16375 3.16594 3.18283 3.19401 3.20264 3.21417 3.23069 3.24471 3.25548 3.26744 3.28370 3.30136 3.30891 3.34534 3.37807 3.38855 3.39356 3.39926 3.42348 3.44857 3.46701 3.47449 3.49690 3.50915 3.52084 3.52770 3.57255 3.58044 3.62433 3.64460 3.70604 3.70825 3.71529 3.74034 3.74214 3.74332 3.74392 3.74619 3.74818 3.76168 3.76482 3.76644 3.76911 3.77483 3.77682 3.78896 3.79229 3.79853 3.79956 3.81238 3.82762 3.83493 3.85100 3.85734 3.86525 3.89347 3.89661 3.89941 3.92412 3.92869 3.94265 3.94587 3.96318 3.97105 3.99678 4.03819 4.06934 4.07647 4.09216 4.10303 4.10752 4.11236 4.13443 4.14668 4.14790 4.15146 4.18305 4.18570 4.19262 4.19759 4.20127 4.23212 4.27228 4.28252 4.29182 4.35050 4.38508 4.39941 4.41588 4.44140 4.49654 4.62955 4.71276 4.71334 4.81283 4.86538 4.88508 4.88912 4.91859 4.92866 5.04476 5.11703 5.12887 5.22923 5.35308 5.45343 5.51646 5.74514 5.84396 5.92491 6.29856 6.30431 6.33677 6.34639 6.34923 6.35768 6.36190 6.37567 6.38014 6.38711 6.42281 6.44464 6.47344 6.48664 6.69053 6.69823 6.74166 6.74883 23.50765 23.51247 23.65160 23.70381 23.80670 23.86862 23.88732 23.90276 23.92453 23.92785 23.93397 23.94377 23.95563 23.96751 23.97211 23.99060 23.99943 24.00299 24.05123 24.06406 24.07230 24.09080 24.14155 24.17720 35.51855 35.67151 49.96337 49.97345 50.02990 66.73911 66.74037 66.76346 66.76961 66.81802 66.82962</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="61">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="61">F F F F F F O O O N N C C C C C C C C C C C C C C C C C C C C C C C C 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="61">-0.108741 -0.105575 -0.169272 -0.100566 -0.111919 -0.156919 -0.009636 0.059524 -0.180961 0.237729 -0.174755 0.072503 -0.445334 -0.895876 -0.095589 -0.128768 -0.467653 -0.339079 -0.340488 0.127665 -0.524071 -0.256493 -0.418640 0.631700 0.524161 -0.852417 -0.438949 -0.252334 -0.383987 -0.443133 -0.119756 1.301511 0.888426 -0.489433 -0.469865 0.190496 0.184412 0.199731 0.195357 0.190181 0.199568 0.200097 0.172178 0.167330 0.166914 0.170072 0.159107 0.165115 0.198790 0.197442 0.193220 0.167478 0.188672 0.174842 0.186260 0.188296 0.165267 0.168293 0.152422 0.147467 0.147982</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">3.70022022e-01 -2.11938506e+00 1.53218768e+00</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">0.9405 -5.3869 3.8944</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.7134</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-272.3319 -174.8975 -205.2885</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-23.1867 2.7480 -3.0944</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-54.8259 42.6085 12.2174 -23.1867 2.7480 -3.0944</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">85.3600 41.0427 -8.9886 -71.9517 -54.6859 99.4430 23.4078 -6.0187 3.1938 -19.2913</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-32706.5781 -5272.9581 -1523.3391 -862.1279 -55.9851 -63.9456 -5.1852 23.4826 -28.6286 -5161.7972 -4895.5076 -1182.5070 -43.5671 14.6993 37.7145</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">32 32 32 33 33 33 16 20 10 21 22 31 12 13 21 29 14 17 36 15 18 37 16 38 39 16 40 41 42 19 43 44 19 45 46 47 48 22 23 24 25 26 49 28 50 27 51 27 52 32 30 53 30 54 33 34 55 56 35 57 58 59 60 61</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="64">1.365 1.3662 1.3525 1.3646 1.3598 1.3526 1.4567 1.3597 1.4625 1.3575 1.361 1.4456 1.4846 1.4799 1.3323 1.3365 1.5408 1.5401 1.0919 1.544 1.5402 1.0916 1.5262 1.0931 1.0925 1.5314 1.0915 1.093 1.0881 1.5371 1.0932 1.0946 1.5369 1.0944 1.0933 1.0916 1.0936 1.4209 1.3918 1.4023 1.387 1.3971 1.0804 1.382 1.0785 1.4031 1.081 1.3864 1.0817 1.493 1.3988 1.0835 1.3893 1.0832 1.4923 1.5172 1.0958 1.0947 1.5299 1.0951 1.0951 1.0933 1.0949 1.093</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="118">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="118">16 10 22 8 8 12 21 10 10 10 14 14 17 10 10 10 15 15 18 12 12 12 16 16 38 13 13 13 16 16 40 7 7 7 14 14 15 12 12 12 19 19 43 13 13 13 19 19 45 17 17 17 18 18 47 7 7 22 8 8 11 9 9 20 20 20 26 21 21 28 22 22 27 23 23 27 25 25 26 24 24 30 11 11 30 28 28 29 9 9 9 34 34 55 1 1 1 2 2 3 4 4 4 5 5 6 31 31 31 35 35 57 34 34 34 59 59 60</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="118">7 8 9 10 10 10 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 35 35 35 35 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="118">20 21 31 12 13 13 29 14 17 36 17 36 36 15 18 37 18 37 37 16 38 39 38 39 39 16 40 41 40 41 41 14 15 42 15 42 42 19 43 44 43 44 44 19 45 46 45 46 46 18 47 48 47 48 48 22 23 23 11 24 24 20 25 25 26 49 49 28 50 50 27 51 51 27 52 52 26 32 32 30 53 53 30 54 54 29 33 33 34 55 56 55 56 56 2 3 27 3 27 27 5 6 30 6 30 30 35 57 58 57 58 58 59 60 61 60 61 61</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="118">120.2903 114.6942 118.8358 107.8067 105.3429 110.2126 117.7953 112.4349 105.971 106.6878 116.0083 107.582 107.7068 112.7058 106.1026 106.4924 115.4307 107.678 108.0052 113.559 108.1103 109.3809 107.9219 110.0705 107.6013 113.6542 108.8029 108.339 111.0251 107.3795 107.4166 105.3177 110.1257 107.5861 111.9156 110.002 111.6183 113.7339 108.455 107.3205 110.7171 109.2123 107.1442 113.6177 107.4755 108.395 109.2746 110.6657 107.1679 111.5751 110.2648 109.3571 110.1618 109.3787 105.9397 114.9068 125.548 119.5412 111.934 124.1315 123.9279 115.5001 124.7816 119.7182 120.5514 120.4915 118.957 117.5304 120.9563 121.5131 119.805 120.4381 119.7569 119.5756 119.5851 120.8392 120.8085 117.9993 121.189 119.2239 120.1034 120.6726 122.9389 116.3262 120.7345 118.5821 120.0987 121.2911 107.7726 109.0213 109.0695 110.898 111.151 108.8837 105.1832 106.3599 112.5795 106.2571 112.5128 113.3319 105.5698 106.2776 112.3733 106.7619 112.3194 113.0067 113.4319 108.9001 106.9477 110.4321 110.0541 106.8076 110.8799 110.8359 111.2919 107.9362 107.8428 107.913</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="118">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="172">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="172">20 20 20 16 16 21 21 10 10 31 31 22 22 22 8 8 8 13 13 13 8 8 8 12 12 12 29 29 21 21 10 10 10 17 17 17 36 36 36 10 10 10 14 14 14 36 36 36 10 10 10 18 18 18 37 37 37 10 10 10 15 15 15 37 37 37 12 12 12 38 38 38 39 39 39 13 13 13 40 40 40 41 41 41 12 12 12 43 43 43 44 44 44 13 13 13 45 45 45 46 46 46 7 7 23 23 7 7 22 22 8 8 11 11 9 9 20 20 20 20 49 49 21 21 50 50 22 22 51 51 23 23 52 52 25 25 25 26 26 26 24 24 53 53 11 11 54 54 28 28 28 29 29 29 9 9 9 55 55 55 56 56 56 31 31 31 57 57 57 58 58 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="172">7 7 7 7 7 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 34 34 34 34 34 34 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="172">16 16 16 20 20 10 10 21 21 22 22 31 31 31 12 12 12 12 12 12 13 13 13 13 13 13 21 21 29 29 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 27 27 27 27 27 27 27 27 32 32 32 32 32 32 30 30 30 30 30 30 30 30 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 35 35 35 35 35 35 35 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="172">14 15 42 22 23 12 13 11 24 20 25 34 55 56 14 17 36 14 17 36 15 18 37 15 18 37 8 24 30 54 16 38 39 16 38 39 16 38 39 19 43 44 19 43 44 19 43 44 16 40 41 16 40 41 16 40 41 19 45 46 19 45 46 19 45 46 7 15 42 7 15 42 7 15 42 7 14 42 7 14 42 7 14 42 18 47 48 18 47 48 18 47 48 17 47 48 17 47 48 17 47 48 9 25 9 25 26 49 26 49 28 50 28 50 27 51 27 51 27 52 27 52 30 53 30 53 26 32 26 32 25 32 25 32 1 2 3 1 2 3 29 33 29 33 28 33 28 33 4 5 6 4 5 6 35 57 58 35 57 58 35 57 58 59 60 61 59 60 61 59 60 61</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="172">-161.7483 77.4195 -44.4352 -175.9274 4.7994 96.2564 -146.0704 175.4216 -5.4797 -178.0516 1.9633 177.9804 57.5348 -61.2415 56.4188 -175.8743 -61.288 -58.0629 69.6439 -175.7698 -58.5565 174.1931 59.2954 57.4796 -69.7708 175.3315 179.3501 0.2492 0.1095 179.9108 52.7373 -66.9855 176.1222 -69.4491 170.8281 53.9358 169.9133 50.1905 -66.7019 -55.5609 -179.2109 65.3473 69.9829 -53.6671 -169.109 -169.4466 66.9034 -48.5384 -51.5346 -175.7916 67.7229 70.5978 -53.6591 -170.1446 -168.6865 67.0566 -49.429 55.7372 -65.2848 179.1957 -69.8637 169.1144 53.5948 169.5985 48.5765 -66.9431 -164.6159 -44.9635 79.721 -44.786 74.8665 -160.4491 72.3771 -167.9704 -43.286 161.1095 44.3211 -79.4605 -75.843 167.3687 43.587 41.3062 -75.4822 160.7362 44.399 -78.359 165.5374 166.811 44.053 -72.0506 -75.4437 161.7983 45.6947 -44.3766 78.4403 -165.5024 75.6314 -161.5517 -45.4944 -166.5868 -43.7699 72.2874 0.6029 -179.4112 179.9231 -0.091 179.2704 -0.8572 0.0281 179.9006 -179.3045 0.5382 -0.3121 179.5306 -179.9268 0.1584 0.0887 -179.8261 0.0365 179.9247 -179.8379 0.0504 0.0191 179.9353 -179.8227 0.0935 -0.024 -179.3771 179.8913 0.5382 -0.0391 179.2932 -179.926 -0.5937 -57.0884 61.558 -177.8578 123.5611 -117.7925 2.7917 0.3049 178.4031 -179.6108 -1.5126 -0.3845 -178.459 179.8227 1.7482 -70.9898 47.8755 168.7397 107.0558 -134.0789 -13.2147 -63.8083 59.5959 174.6737 55.4496 178.8538 -66.0684 176.7273 -59.8685 55.2093 -177.9517 -58.0943 62.0066 59.4877 179.3452 -60.5539 -58.1888 61.6687 -178.2304</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="172">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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"
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                        <array dataType="xsd:double" dictRef="cc:newval" size="354">2.57935 2.58173 2.55587 2.57870 2.56964 2.55606 2.75274 2.56954 2.76367 2.56536 2.57183 2.73183 2.80533 2.79651 2.51769 2.52557 2.91180 2.91042 2.06344 2.91776 2.91045 2.06273 2.88423 2.06561 2.06449 2.89390 2.06267 2.06545 2.05632 2.90462 2.06593 2.06856 2.90439 2.06811 2.06600 2.06290 2.06667 2.68501 2.63001 2.65000 2.62102 2.64006 2.04175 2.61163 2.03806 2.65152 2.04286 2.61999 2.04410 2.82144 2.64341 2.04751 2.62548 2.04698 2.81991 2.86713 2.07085 2.06869 2.89116 2.06943 2.06934 2.06610 2.06900 2.06544 2.09945 2.00182 2.07406 1.88153 1.83860 1.92361 2.05588 1.96235 1.84958 1.86198 2.02467 1.87770 1.87990 1.96705 1.85187 1.85864 2.01467 1.87932 1.88505 1.98202 1.88686 1.90906 1.88356 1.92109 1.87801 1.98364 1.89895 1.89086 1.93777 1.87412 1.87479 1.83808 1.92207 1.87776 1.95331 1.91989 1.94811 1.98502 1.89289 1.87311 1.93238 1.90611 1.87004 1.98300 1.87580 1.89184 1.90720 1.93148 1.87045 1.94735 1.92451 1.90863 1.92267 1.90901 1.84901 2.00552 2.19120 2.08639 1.95357 2.16653 2.16297 2.01586 2.17784 2.08948 2.10402 2.10295 2.07621 2.05131 2.11104 2.12083 2.09097 2.10201 2.09020 2.08698 2.08716 2.10904 2.10852 2.05951 2.11509 2.08080 2.09623 2.10615 2.14570 2.03028 2.10720 2.06968 2.09637 2.11664 1.88102 1.90281 1.90363 1.93550 1.93992 1.90037 1.83579 1.85636 1.96494 1.85447 1.96369 1.97803 1.84260 1.85481 1.96142 1.86337 1.96036 1.97219 1.97976 1.90067 1.86657 1.92741 1.92079 1.86416 1.93521 1.93445 1.94241 1.88384 1.88221 1.88344 -2.82477 1.34951 -0.77729 -3.06851 0.08585 1.68199 -2.54738 3.05986 -0.09748 -3.10855 0.03332 3.10702 1.00486 -1.06819 0.98469 -3.06964 -1.06967 -1.01340 1.21545 -3.06777 -1.02186 3.04036 1.03500 1.00332 -1.21765 3.06017 3.13061 0.00473 0.00197 3.13991 0.92031 -1.16921 3.07380 -1.21224 2.98142 0.94126 2.96535 0.87582 -1.16434 -0.96972 -3.12780 1.14052 1.22140 -0.93667 -2.95154 -2.95737 1.16774 -0.84713 -0.89949 -3.06819 1.18193 1.23215 -0.93655 -2.96961 -2.94414 1.17035 -0.86272 0.97277 -1.13946 3.12752 -1.21937 2.95159 0.93538 2.96003 0.84781 -1.16840 -2.87293 -0.78461 1.39156 -0.78152 1.30679 -2.80022 1.26335 -2.93151 -0.75534 2.81177 0.77349 -1.38692 -1.32384 2.92106 0.76065 0.72083 -1.31746 2.80532 0.77496 -1.36756 2.88920 2.91142 0.76890 -1.25752 -1.31670 2.82397 0.79755 -0.77456 1.36901 -2.88859 1.31997 -2.81965 -0.79406 -2.90751 -0.76395 1.26164 0.01049 -3.13136 3.14015 -0.00171 3.12900 -0.01489 0.00072 3.14001 -3.12987 0.00916 -0.00589 3.13314 -3.14036 0.00278 0.00151 -3.13853 0.00046 3.14013 -3.13887 0.00080 0.00039 3.14066 -3.13863 0.00164 -0.00034 -3.13002 3.13972 0.01003 -0.00066 3.12864 -3.14031 -0.01100 -0.99425 1.07653 -3.10216 2.15930 -2.05310 0.05138 0.00567 3.11399 -3.13460 -0.02627 -0.00713 -3.11506 3.13827 0.03035 -1.24274 0.83204 2.94145 1.86468 -2.34373 -0.23432 -1.11355 1.04027 3.04877 0.96793 3.12175 -1.15294 3.08457 -1.04479 0.96371 -3.10577 -1.01387 1.08229 1.03831 3.13022 -1.05681 -1.01555 1.07636 -3.11067</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">0.000009 0.000002 0.019513 0.002932</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">-2.487873e-08</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">961</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">926</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">926</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1468</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">961</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">131</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">131</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3759.9340980829</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">61</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">61</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">61</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     <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">-0.0686177367</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">C24H26F6N2O3</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">0.1958755 0.0391533 0.0350044</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= 926 RedAO= T EigKep= 1.08D-06 NBF= 926</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 923 1.00D-06 EigRej= 8.36D-07 NBFU= 923</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= 875 875 875 875 875 MxSgAt= 61 MxSgA2= 61.</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">-1865.01783600128</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1865.01783600076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000519</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">-1865.01783600</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">1.858057960094e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.189592246729e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.412964648758e+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=  1415577600 LenX=  1413712404 LenY=  1412787922</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=    61.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     62 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=11111111111</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">19040 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= 1415577600 using IRadAn= 1.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 72.</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= 760000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 186 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">183 vectors produced by pass 0 Test12= 1.04D-13 1.00D-09 XBig12= 3.46D+02 8.06D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 72 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">183 vectors produced by pass 1 Test12= 1.04D-13 1.00D-09 XBig12= 7.06D+01 1.41D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">183 vectors produced by pass 2 Test12= 1.04D-13 1.00D-09 XBig12= 5.14D-01 5.92D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">183 vectors produced by pass 3 Test12= 1.04D-13 1.00D-09 XBig12= 2.25D-03 4.27D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">183 vectors produced by pass 4 Test12= 1.04D-13 1.00D-09 XBig12= 8.33D-06 2.18D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">160 vectors produced by pass 5 Test12= 1.04D-13 1.00D-09 XBig12= 1.44D-08 6.30D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 6 Test12= 1.04D-13 1.00D-09 XBig12= 2.25D-11 3.34D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 7 Test12= 1.04D-13 1.00D-09 XBig12= 3.24D-14 1.67D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 6.04D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 1141 with 186 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 438.18 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">507.652 23.882 458.421 27.465 -17.838 348.476</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">511.742 19.788 470.741 32.176 -21.339 358.196</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">PT311319.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Sep  3 19:13:18 2024</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="131">-24.72468 -24.72153 -24.72083 -24.71851 -24.71583 -24.71525 -19.18906 -19.16101 -19.16002 -14.37024 -14.32813 -10.43998 -10.43407 -10.28441 -10.24922 -10.24650 -10.23059 -10.22983 -10.21986 -10.20964 -10.20769 -10.20515 -10.20447 -10.20067 -10.19190 -10.18829 -10.18738 -10.18221 -10.16514 -10.16477 -10.16464 -10.16452 -10.16446 -10.16075 -10.15150 -1.32587 -1.32130 -1.24068 -1.23651 -1.23450 -1.22977 -1.11287 -1.08442 -1.06245 -0.97126 -0.90822 -0.87660 -0.84142 -0.81090 -0.79683 -0.78850 -0.78422 -0.77896 -0.77411 -0.75328 -0.71936 -0.71165 -0.68950 -0.68136 -0.67104 -0.65930 -0.64882 -0.63069 -0.62633 -0.61413 -0.60492 -0.60460 -0.60195 -0.60034 -0.59857 -0.58424 -0.57796 -0.57131 -0.55991 -0.54298 -0.52168 -0.51629 -0.51279 -0.50142 -0.49433 -0.48532 -0.48361 -0.48309 -0.48100 -0.47972 -0.47407 -0.46511 -0.46208 -0.46106 -0.45345 -0.44818 -0.44789 -0.44506 -0.44221 -0.44152 -0.43781 -0.43553 -0.42967 -0.42635 -0.42609 -0.42411 -0.42301 -0.42157 -0.41672 -0.41348 -0.40353 -0.40226 -0.39718 -0.39428 -0.39171 -0.38079 -0.37495 -0.36770 -0.36243 -0.35509 -0.35185 -0.34334 -0.34043 -0.33809 -0.33270 -0.32945 -0.32529 -0.31908 -0.31010 -0.30745 -0.30377 -0.29283 -0.26318 -0.25748 -0.24653 -0.22673</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="792">-0.04867 -0.03435 -0.02891 -0.01367 0.00017 0.00915 0.01069 0.01652 0.02022 0.02287 0.02718 0.03160 0.03242 0.03484 0.03769 0.04065 0.04392 0.04562 0.04905 0.05076 0.05238 0.05546 0.05836 0.06249 0.06447 0.06940 0.07149 0.07388 0.07530 0.07929 0.08257 0.08302 0.08533 0.08569 0.09000 0.09371 0.09570 0.09636 0.09862 0.10177 0.10246 0.10696 0.10859 0.11141 0.11332 0.11364 0.11495 0.11682 0.12104 0.12212 0.12547 0.12996 0.13029 0.13292 0.13617 0.13986 0.14132 0.14276 0.14604 0.14735 0.14804 0.15108 0.15218 0.15572 0.15876 0.16049 0.16219 0.16464 0.16572 0.16835 0.17045 0.17125 0.17366 0.17575 0.17759 0.18000 0.18297 0.18463 0.18682 0.18943 0.19048 0.19073 0.19260 0.19536 0.19702 0.19990 0.20244 0.20385 0.20454 0.20634 0.20959 0.21085 0.21312 0.21596 0.21707 0.21802 0.21928 0.22021 0.22316 0.22433 0.22615 0.22645 0.22994 0.23192 0.23287 0.23432 0.23603 0.24029 0.24101 0.24508 0.24781 0.24934 0.25207 0.25374 0.25510 0.25640 0.25942 0.26065 0.26202 0.26245 0.26444 0.26626 0.26649 0.27071 0.27280 0.27430 0.27898 0.28225 0.28394 0.28604 0.28899 0.29113 0.29277 0.29415 0.29631 0.29837 0.30018 0.30472 0.30547 0.30992 0.31158 0.31461 0.31558 0.31906 0.32204 0.32448 0.32927 0.33132 0.33276 0.33472 0.33751 0.33924 0.34147 0.34300 0.34437 0.34508 0.34778 0.35087 0.35302 0.35551 0.35783 0.36005 0.36486 0.36724 0.37010 0.37116 0.37408 0.37694 0.38008 0.38457 0.38652 0.38860 0.38968 0.39322 0.39501 0.39725 0.39960 0.40111 0.40555 0.41157 0.41761 0.42185 0.42350 0.42511 0.42833 0.42875 0.43542 0.43770 0.44159 0.44457 0.44816 0.45368 0.45881 0.46163 0.46524 0.46823 0.47053 0.47571 0.47900 0.48223 0.48905 0.49577 0.49697 0.51344 0.51521 0.51612 0.52415 0.52648 0.53259 0.53646 0.54374 0.54724 0.55118 0.55454 0.56330 0.56683 0.57112 0.57184 0.57820 0.57981 0.58191 0.58337 0.59347 0.59529 0.59915 0.60090 0.60334 0.61015 0.61278 0.61658 0.61751 0.61975 0.62751 0.63428 0.63719 0.64109 0.64466 0.65150 0.65342 0.66029 0.66481 0.66652 0.66808 0.67619 0.67738 0.68023 0.68295 0.68411 0.68898 0.69229 0.69615 0.69797 0.70091 0.70290 0.70411 0.70799 0.71080 0.71291 0.71601 0.72252 0.72384 0.72622 0.72982 0.73359 0.73563 0.74012 0.74365 0.74695 0.74921 0.75551 0.76022 0.76170 0.76315 0.77071 0.77326 0.77444 0.77885 0.78053 0.78804 0.79038 0.79524 0.80322 0.80568 0.81701 0.82044 0.82314 0.83020 0.83127 0.83289 0.84310 0.85081 0.85890 0.86832 0.87347 0.89114 0.89871 0.90022 0.90967 0.91641 0.91876 0.92374 0.92541 0.92927 0.93164 0.93447 0.95487 0.95631 0.96262 0.97420 0.97988 0.98485 0.99137 0.99875 1.00448 1.01001 1.01387 1.01624 1.02690 1.03046 1.04001 1.04046 1.04420 1.05158 1.05804 1.06026 1.06411 1.06845 1.07210 1.08069 1.08787 1.08955 1.09964 1.10756 1.11356 1.11459 1.12872 1.14039 1.14824 1.15595 1.15785 1.16292 1.17646 1.18241 1.18915 1.19671 1.20710 1.21339 1.22260 1.22899 1.24728 1.26134 1.26606 1.27119 1.28048 1.28443 1.28985 1.29792 1.30918 1.33282 1.33661 1.34091 1.34550 1.35180 1.35823 1.36320 1.38394 1.38992 1.39390 1.39994 1.40214 1.40551 1.40790 1.41312 1.41674 1.41972 1.42285 1.42918 1.43568 1.43965 1.44989 1.45737 1.46793 1.47052 1.47225 1.47401 1.47560 1.48188 1.48773 1.49786 1.49948 1.50628 1.51613 1.52076 1.52141 1.52816 1.53171 1.53568 1.54498 1.54804 1.54960 1.55435 1.55708 1.55909 1.56276 1.57099 1.57600 1.58225 1.58547 1.59116 1.59345 1.59825 1.59990 1.60432 1.61407 1.61719 1.61864 1.62556 1.62791 1.62906 1.63617 1.64487 1.64917 1.65161 1.65407 1.65909 1.66186 1.66682 1.67411 1.67585 1.67771 1.68060 1.68692 1.68826 1.69137 1.69890 1.70366 1.71319 1.71450 1.72273 1.72579 1.73324 1.74065 1.74973 1.75728 1.76071 1.77039 1.77171 1.78263 1.78453 1.78885 1.79360 1.79712 1.80239 1.80675 1.81140 1.81552 1.81827 1.82305 1.82992 1.83423 1.83802 1.85171 1.86098 1.86744 1.87024 1.87698 1.88130 1.88429 1.88821 1.89860 1.90381 1.90703 1.91209 1.91614 1.92399 1.92664 1.93499 1.93633 1.94834 1.95921 1.96663 1.97359 1.98266 1.99738 1.99868 2.00107 2.01496 2.02260 2.02347 2.03312 2.03481 2.05028 2.05117 2.05520 2.05963 2.06633 2.07573 2.08138 2.09236 2.09880 2.10560 2.11160 2.11960 2.12705 2.13849 2.14759 2.16415 2.17075 2.17538 2.18059 2.18709 2.19798 2.20635 2.21184 2.22323 2.22983 2.23221 2.23882 2.25198 2.26893 2.27548 2.27710 2.28364 2.30143 2.30421 2.31216 2.32625 2.32791 2.33442 2.33739 2.34852 2.35374 2.36377 2.36995 2.37285 2.38100 2.39461 2.41111 2.42042 2.44178 2.45156 2.46102 2.46593 2.46968 2.47783 2.50433 2.50852 2.51372 2.51908 2.53011 2.54302 2.54751 2.55085 2.55617 2.56682 2.57327 2.60244 2.61458 2.62400 2.63034 2.63581 2.63914 2.64612 2.65813 2.66007 2.66476 2.66837 2.67450 2.67906 2.69858 2.70287 2.70577 2.71707 2.72132 2.72747 2.73530 2.74038 2.74846 2.75405 2.76231 2.76550 2.77301 2.77692 2.78694 2.79458 2.79511 2.79990 2.80924 2.81409 2.81665 2.82293 2.82768 2.83345 2.83896 2.85149 2.85800 2.86019 2.86716 2.87777 2.88479 2.89604 2.89884 2.90499 2.91054 2.91499 2.92269 2.93402 2.94583 2.95633 2.96055 2.96385 2.97259 2.97407 2.98897 3.00886 3.01439 3.02877 3.03577 3.03632 3.04974 3.05534 3.06574 3.08366 3.09359 3.10148 3.13135 3.13291 3.13782 3.15431 3.16375 3.16594 3.18283 3.19401 3.20264 3.21417 3.23069 3.24471 3.25548 3.26744 3.28370 3.30136 3.30891 3.34534 3.37807 3.38855 3.39356 3.39926 3.42348 3.44857 3.46701 3.47449 3.49690 3.50915 3.52084 3.52770 3.57255 3.58044 3.62433 3.64460 3.70604 3.70825 3.71529 3.74034 3.74214 3.74332 3.74392 3.74619 3.74818 3.76168 3.76482 3.76644 3.76911 3.77483 3.77682 3.78896 3.79229 3.79853 3.79956 3.81238 3.82762 3.83493 3.85100 3.85734 3.86525 3.89347 3.89661 3.89941 3.92412 3.92869 3.94265 3.94587 3.96318 3.97105 3.99678 4.03819 4.06934 4.07647 4.09216 4.10303 4.10752 4.11236 4.13443 4.14668 4.14790 4.15146 4.18305 4.18570 4.19262 4.19759 4.20127 4.23212 4.27228 4.28252 4.29182 4.35050 4.38508 4.39941 4.41588 4.44140 4.49654 4.62955 4.71276 4.71334 4.81283 4.86538 4.88508 4.88912 4.91859 4.92866 5.04476 5.11703 5.12887 5.22923 5.35308 5.45343 5.51646 5.74514 5.84396 5.92491 6.29856 6.30431 6.33677 6.34639 6.34923 6.35768 6.36190 6.37567 6.38014 6.38711 6.42281 6.44464 6.47344 6.48664 6.69053 6.69823 6.74166 6.74883 23.50765 23.51247 23.65160 23.70381 23.80670 23.86862 23.88732 23.90276 23.92453 23.92785 23.93397 23.94377 23.95563 23.96751 23.97211 23.99060 23.99943 24.00299 24.05123 24.06406 24.07230 24.09080 24.14155 24.17720 35.51855 35.67151 49.96337 49.97345 50.02990 66.73911 66.74037 66.76346 66.76961 66.81802 66.82962</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="61">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="61">F F F F F F O O O N N C C C C C C C C C C C C C C C C C C C C C C C C 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="61">-0.108741 -0.105575 -0.169272 -0.100566 -0.111919 -0.156919 -0.009636 0.059524 -0.180961 0.237729 -0.174755 0.072503 -0.445334 -0.895876 -0.095589 -0.128768 -0.467653 -0.339079 -0.340488 0.127665 -0.524071 -0.256493 -0.418640 0.631700 0.524161 -0.852417 -0.438949 -0.252334 -0.383987 -0.443133 -0.119756 1.301511 0.888426 -0.489433 -0.469865 0.190496 0.184412 0.199731 0.195357 0.190181 0.199568 0.200097 0.172178 0.167330 0.166914 0.170072 0.159107 0.165115 0.198790 0.197442 0.193220 0.167478 0.188672 0.174842 0.186260 0.188296 0.165267 0.168293 0.152422 0.147467 0.147982</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="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">F F F F F F O O O N N C C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">-0.108741 -0.105575 -0.169272 -0.100566 -0.111919 -0.156919 -0.009636 0.059524 -0.180961 0.237729 -0.174755 0.262999 -0.260923 -0.500789 0.294159 0.071329 -0.128145 -0.002093 -0.016266 0.127665 -0.524071 -0.256493 -0.219850 0.829143 0.717382 -0.684939 -0.438949 -0.063662 -0.209145 -0.443133 0.254801 1.301511 0.888426 -0.155872 -0.021994</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">3.70021932e-01 -2.11938503e+00 1.53218766e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">5.07651760e+02 2.38818562e+01 4.58421215e+02 2.74654271e+01 -1.78384051e+01 3.48475960e+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">-8.5713 0.0004 0.0011 0.0012 1.3771 3.8549 8.5802 11.2808 20.4397</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="177">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="177">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="177">6.4120 11.1449 19.8081 22.0642 22.7551 32.2650 46.8816 54.5158 57.4410 60.9891 84.5828 89.5260 94.8813 112.0832 135.6624 147.9664 155.6437 172.7087 188.9801 198.3753 208.9173 214.6035 243.7636 253.9993 278.5068 291.3207 296.5137 310.2702 321.6006 350.2005 366.0421 388.1213 389.0639 393.7346 399.2787 403.1986 419.1832 433.9620 437.7345 460.5582 468.7599 469.9544 483.6711 516.9455 529.2829 532.3480 556.5902 565.6711 586.0098 604.1041 605.5904 624.9519 635.6772 655.4799 657.0953 657.8236 658.2764 727.2311 745.9642 748.8401 756.8504 775.3852 780.2029 788.5894 819.1117 823.7050 827.5315 838.8377 851.6988 853.7513 857.3961 869.1540 885.8548 894.8299 906.1537 914.8656 930.9673 944.5330 949.7902 963.9370 964.4622 980.7238 981.6791 985.6458 1001.7602 1003.1579 1013.5220 1019.2909 1034.5306 1043.7050 1058.7317 1068.9570 1070.2779 1075.2752 1084.2829 1094.4499 1106.1086 1111.0761 1119.2233 1121.6158 1139.8322 1158.0876 1160.9832 1165.8951 1191.9280 1214.2113 1231.9485 1254.8957 1259.8186 1261.8228 1279.3822 1280.6535 1290.4728 1293.6913 1309.4561 1310.7623 1312.7682 1319.1867 1327.5893 1336.0106 1336.3627 1341.0807 1363.9811 1364.7101 1367.4339 1372.1205 1379.6677 1383.3542 1388.6077 1401.4121 1405.2577 1415.6804 1422.0666 1428.7954 1432.0171 1449.1676 1462.6102 1466.9418 1472.8331 1475.9380 1479.6683 1487.6489 1489.9074 1501.0528 1503.7126 1504.7176 1534.6085 1610.6879 1619.3079 1636.0488 1638.4513 3019.2717 3022.3918 3029.1853 3030.1552 3032.7769 3046.8456 3048.2280 3053.2514 3060.5641 3067.3330 3070.8001 3072.1381 3075.9971 3077.1037 3085.6461 3085.6803 3090.3242 3094.6333 3097.3055 3114.8300 3198.1436 3200.6359 3207.7200 3217.5384 3222.1495 3243.6633</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="177">10.0086 7.5654 10.5479 5.1648 14.2458 6.1575 3.5417 4.3885 4.4278 4.6195 7.8612 6.9248 3.2300 6.1116 6.0463 2.9157 2.6450 7.5570 2.6071 2.4889 7.2953 5.2727 3.4155 3.9241 5.2542 3.5424 3.1689 2.4222 3.9293 5.0059 3.9664 4.1149 5.5319 5.1245 6.8258 4.5809 4.1357 3.6562 3.7945 3.9732 2.3068 3.1113 4.1238 4.5785 4.6474 8.8455 8.0376 8.5730 4.8409 4.5873 4.3079 4.9880 7.8279 7.2506 5.2623 4.9059 5.6716 7.5661 3.3239 8.0964 2.6887 5.0943 2.4434 2.0754 3.1033 1.7521 2.6739 3.1429 1.4764 1.8430 2.6372 1.5482 4.1961 2.7842 3.9458 1.7813 4.4257 1.2773 1.3760 1.8310 1.8595 2.7181 2.4998 3.9015 1.4007 2.0441 5.4114 9.8208 6.3453 4.7365 6.4567 2.8009 2.1981 7.2228 3.7473 1.4571 2.9980 1.7640 1.7523 1.9364 2.0419 1.2934 2.4252 1.7638 1.4357 2.2408 1.4726 3.1060 3.5979 1.9525 1.2818 1.2265 1.8616 1.4186 1.1811 1.5094 3.1398 5.2190 1.9775 1.6083 1.5685 1.3449 1.4295 1.5534 1.3676 3.3925 1.4014 1.4238 1.3617 1.3760 1.3111 1.3374 3.0381 1.3625 1.3368 3.4758 1.0727 1.0897 1.0900 1.0882 1.0452 1.1053 1.0662 1.1217 1.3420 1.8500 2.9051 7.1131 6.3977 5.7126 5.1810 1.0556 1.0374 1.0627 1.0646 1.0625 1.0647 1.0610 1.0626 1.0999 1.0990 1.1081 1.0842 1.1010 1.0870 1.1019 1.0992 1.1019 1.1025 1.1022 1.0910 1.0927 1.0925 1.0896 1.0913 1.0942 1.0943</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="177">0.0002 0.0006 0.0024 0.0015 0.0043 0.0038 0.0046 0.0077 0.0086 0.0101 0.0331 0.0327 0.0171 0.0452 0.0656 0.0376 0.0378 0.1328 0.0549 0.0577 0.1876 0.1431 0.1196 0.1492 0.2401 0.1771 0.1642 0.1374 0.2394 0.3617 0.3131 0.3652 0.4934 0.4681 0.6411 0.4388 0.4282 0.4057 0.4284 0.4965 0.2986 0.4049 0.5684 0.7209 0.7671 1.4769 1.4671 1.6163 0.9794 0.9863 0.9308 1.1478 1.8637 1.8354 1.3387 1.2508 1.4480 2.3576 1.0898 2.6750 0.9074 1.8046 0.8763 0.7604 1.2268 0.7004 1.0789 1.3030 0.6310 0.7915 1.1422 0.6891 1.9401 1.3135 1.9089 0.8784 2.2600 0.6714 0.7313 1.0024 1.0191 1.5403 1.4194 2.2332 0.8282 1.2120 3.2751 6.0117 4.0012 3.0399 4.2641 1.8857 1.4835 4.9203 2.5957 1.0284 2.1611 1.2830 1.2933 1.4353 1.5630 1.0220 1.9260 1.4126 1.2017 1.9465 1.3168 2.8818 3.3645 1.8316 1.2362 1.1851 1.8266 1.3989 1.1932 1.5280 3.1881 5.3512 2.0535 1.6914 1.6504 1.4251 1.5670 1.7045 1.5067 3.7632 1.5717 1.6053 1.5469 1.5923 1.5255 1.5792 3.6199 1.6388 1.6152 4.3007 1.3521 1.3817 1.3931 1.3967 1.3483 1.4412 1.3945 1.4890 1.7878 2.4680 4.0310 10.8726 9.8840 9.0089 8.1947 5.6697 5.5834 5.7456 5.7593 5.7580 5.8237 5.8082 5.8367 6.0703 6.0920 6.1566 6.0292 6.1376 6.0643 6.1815 6.1661 6.1999 6.2208 6.2298 6.2365 6.5847 6.5940 6.6057 6.6566 6.6935 6.7833</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="177">0.1615 0.2959 0.3264 2.2684 0.0810 0.0788 0.5296 0.6775 1.7464 3.3584 1.8282 2.3904 1.9257 0.1063 1.5974 0.6612 1.4172 1.4456 1.7738 0.9811 0.3216 4.4539 0.8117 7.3235 0.9138 2.5247 5.4843 0.5996 9.3959 1.4235 2.6484 2.1057 6.9270 3.0024 4.2369 6.4375 2.6943 3.5863 9.5727 7.7223 1.2269 1.6447 6.7575 2.0787 1.1753 0.0653 4.0618 1.5586 8.1509 5.9463 6.4277 7.9957 69.8302 36.1201 8.8884 9.3543 17.4495 3.5237 3.9391 2.6587 17.4414 17.6247 1.3591 7.2378 14.7678 111.9042 48.8659 22.5892 9.9083 85.0152 57.1615 97.7814 19.4318 39.7369 42.7468 19.9494 151.9903 4.5906 7.4884 49.5971 105.5113 60.3076 70.9325 142.2265 20.0690 32.5758 143.7781 445.4547 371.5604 304.0274 519.1077 37.5805 42.7077 326.6534 228.5928 8.1632 134.0236 27.5867 11.5486 26.5272 74.6189 93.1646 361.5417 1.2619 12.3806 336.5225 11.9019 1141.4731 151.2609 171.2965 14.3077 7.8354 251.7243 249.5902 28.9333 15.7888 308.8392 277.8227 44.5687 21.2854 115.8014 7.4124 6.2870 44.4916 2.7694 67.1984 10.1494 2.3833 0.5653 12.1387 7.1262 43.5858 63.9670 22.9875 44.2485 152.5730 3.3129 2.8884 6.4060 15.3662 11.2945 4.6430 22.1480 9.8970 43.6063 173.7631 205.2917 105.8863 58.0302 87.8023 352.9020 47.1460 43.3903 25.8442 36.9844 38.9755 66.2741 26.7271 22.6943 21.9973 37.4865 56.7670 95.2355 40.1766 17.8844 63.4229 113.6020 61.6068 72.7904 24.8355 84.7472 6.4272 0.7544 1.7641 1.0067 2.0619 1.7355</array>
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                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a34"
                        x3="-2.626188"
                        y3="4.528139"
                        z3="0.824726">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a35"
                        x3="-2.134154"
                        y3="4.369522"
                        z3="2.264675">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a36"
                        x3="2.429987"
                        y3="-1.260339"
                        z3="1.993211">
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a37"
                        x3="1.275969"
                        y3="-2.531448"
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a38"
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                  </atom>
                  <atom elementType="H"
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                  </atom>
                  <atom elementType="H"
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                     </property>
                  </atom>
                  <atom elementType="H"
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                  </atom>
                  <atom elementType="H"
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a46"
                        x3="-0.125243"
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                        z3="-0.809624">
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a47"
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                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a48"
                        x3="0.556378"
                        y3="-5.069063"
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a49"
                        x3="-3.07094"
                        y3="-2.294684"
                        z3="0.036135">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a50"
                        x3="4.403988"
                        y3="-1.933095"
                        z3="0.657202">
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a51"
                        x3="-5.561491"
                        y3="1.976065"
                        z3="-0.308516">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a52"
                        x3="-5.433615"
                        y3="-2.306664"
                        z3="-0.627796">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a53"
                        x3="6.725932"
                        y3="-1.037804"
                        z3="0.600115">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a54"
                        x3="5.229132"
                        y3="2.31603"
                        z3="-1.635807">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a55"
                        x3="-4.481241"
                        y3="3.44536"
                        z3="1.09915">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a56"
                        x3="-3.999551"
                        y3="3.650274"
                        z3="-0.6043">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a57"
                        x3="-1.781643"
                        y3="4.509109"
                        z3="0.127861">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a58"
                        x3="-3.11737"
                        y3="5.498939"
                        z3="0.700534">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a59"
                        x3="-1.442526"
                        y3="5.173358"
                        z3="2.53092">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a60"
                        x3="-2.972545"
                        y3="4.399253"
                        z3="2.968207">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a61"
                        x3="-1.612429"
                        y3="3.419165"
                        z3="2.403403">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray/>
               <formula concise="C24H26F6N2O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">478.25881919999966</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1/24C.6F.2N.3O.26H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;1;2;3;4;5;6;10;11;7;8;9;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/rA:61nF0F0F0F0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-7.8711,.4807,-.0034;-7.2637,.5582,-2.0846;-7.6002,-1.364,-1.1242;7.9107,1.771,.6683;8.473,.3791,-.8981;7.654,2.3282,-1.4173;-1.6578,-.0305,.6388;2.3163,-.6234,-.5081;-2.9595,2.188,.4457;2.0318,-1.9376,.0671;3.8353,.8982,-1.0968;1.5958,-1.7338,1.4714;.9186,-2.4854,-.7395;.383,-.7895,1.5795;-.3338,-1.5828,-.7175;-.79,-1.1992,.6931;1.4101,-3.1423,2.0662;.7028,-3.9282,-.2456;.4429,-4.0292,1.2658;-2.9545,-.1566,.2493;3.6239,-.2601,-.4734;-3.6713,1.0662,.1505;-3.6017,-1.3561,-.0325;4.6305,-1.0034,.1596;-5.0058,1.0524,-.2269;-4.9464,-1.3655,-.4111;-5.6389,-.1682,-.5066;5.9163,-.4981,.1234;5.0841,1.3737,-1.1216;6.1555,.7142,-.5323;-3.6297,3.4685,.4098;-7.0723,-.1351,-.923;7.5297,1.2955,-.5527;-2.6262,4.5281,.8247;-2.1342,4.3695,2.2647;2.43,-1.2603,1.9932;1.276,-2.5314,-1.7699;.7025,.2102,1.2738;.0621,-.7293,2.622;-1.1355,-2.0799,-1.2667;-.0994,-.6564,-1.248;-1.3505,-2.0032,1.1657;1.0737,-3.0393,3.1013;2.3959,-3.6173,2.093;1.602,-4.4994,-.4965;-.1252,-4.3657,-.8096;-.5908,-3.7583,1.4887;.5564,-5.0691,1.5848;-3.0709,-2.2947,.0361;4.404,-1.9331,.6572;-5.5615,1.9761,-.3085;-5.4336,-2.3067,-.6278;6.7259,-1.0378,.6001;5.2291,2.316,-1.6358;-4.4812,3.4454,1.0992;-3.9996,3.6503,-.6043;-1.7816,4.5091,.1279;-3.1174,5.4989,.7005;-1.4425,5.1734,2.5309;-2.9725,4.3993,2.9682;-1.6124,3.4192,2.4034;</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=opt-b3lyp-pople.chk</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 Acynonapyr CONF533 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="61">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="61">19 19 19 19 19 19 16 16 16 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="61">18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="61">1 1 1 1 1 1 0 0 0 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="61">6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 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</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">961</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">926</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">926</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1468</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">961</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">131</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">131</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3759.9340980829</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">61</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">61</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">61</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     <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">-0.0686177367</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">C24H26F6N2O3</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">0.1958755 0.0391533 0.0350044</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= 926 RedAO= T EigKep= 1.08D-06 NBF= 926</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 923 1.00D-06 EigRej= 8.36D-07 NBFU= 923</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= 875 875 875 875 875 MxSgAt= 61 MxSgA2= 61.</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">-1865.01783600078</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1865.01783600074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000040</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">-1865.01783600</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">1.858057960195e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.189592246799e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.412964649355e+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=  1415577600 LenX=  1413712404 LenY=  1412787922</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">PT2383S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Sep  3 19:20:03 2024</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="131">-24.72468 -24.72153 -24.72083 -24.71851 -24.71583 -24.71525 -19.18906 -19.16101 -19.16002 -14.37024 -14.32813 -10.43998 -10.43407 -10.28441 -10.24922 -10.24650 -10.23059 -10.22983 -10.21986 -10.20964 -10.20769 -10.20515 -10.20447 -10.20067 -10.19190 -10.18829 -10.18738 -10.18221 -10.16514 -10.16477 -10.16464 -10.16452 -10.16446 -10.16075 -10.15150 -1.32587 -1.32130 -1.24068 -1.23651 -1.23450 -1.22977 -1.11287 -1.08442 -1.06245 -0.97126 -0.90822 -0.87660 -0.84142 -0.81090 -0.79683 -0.78850 -0.78422 -0.77896 -0.77411 -0.75328 -0.71936 -0.71165 -0.68950 -0.68136 -0.67104 -0.65930 -0.64882 -0.63069 -0.62633 -0.61413 -0.60492 -0.60460 -0.60195 -0.60034 -0.59857 -0.58424 -0.57796 -0.57131 -0.55991 -0.54298 -0.52168 -0.51629 -0.51279 -0.50142 -0.49433 -0.48532 -0.48361 -0.48309 -0.48100 -0.47972 -0.47407 -0.46511 -0.46208 -0.46106 -0.45345 -0.44818 -0.44789 -0.44506 -0.44221 -0.44152 -0.43781 -0.43553 -0.42967 -0.42635 -0.42609 -0.42411 -0.42301 -0.42157 -0.41672 -0.41348 -0.40353 -0.40226 -0.39718 -0.39428 -0.39171 -0.38079 -0.37495 -0.36770 -0.36243 -0.35509 -0.35185 -0.34334 -0.34043 -0.33809 -0.33270 -0.32945 -0.32529 -0.31908 -0.31010 -0.30745 -0.30377 -0.29283 -0.26318 -0.25748 -0.24653 -0.22673</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="792">-0.04867 -0.03435 -0.02891 -0.01367 0.00017 0.00915 0.01069 0.01652 0.02022 0.02287 0.02718 0.03160 0.03242 0.03484 0.03769 0.04065 0.04392 0.04562 0.04905 0.05076 0.05238 0.05546 0.05836 0.06249 0.06447 0.06940 0.07149 0.07388 0.07530 0.07929 0.08257 0.08302 0.08533 0.08569 0.09000 0.09371 0.09570 0.09636 0.09862 0.10177 0.10246 0.10696 0.10859 0.11141 0.11332 0.11364 0.11495 0.11682 0.12104 0.12212 0.12547 0.12996 0.13029 0.13292 0.13617 0.13986 0.14132 0.14276 0.14604 0.14735 0.14804 0.15108 0.15218 0.15572 0.15876 0.16049 0.16219 0.16464 0.16572 0.16835 0.17045 0.17125 0.17366 0.17575 0.17759 0.18000 0.18297 0.18463 0.18682 0.18943 0.19048 0.19073 0.19260 0.19536 0.19702 0.19990 0.20244 0.20385 0.20454 0.20634 0.20959 0.21085 0.21312 0.21596 0.21707 0.21802 0.21928 0.22021 0.22316 0.22433 0.22615 0.22645 0.22994 0.23192 0.23287 0.23432 0.23603 0.24029 0.24101 0.24508 0.24781 0.24934 0.25207 0.25374 0.25510 0.25640 0.25942 0.26065 0.26202 0.26245 0.26444 0.26626 0.26649 0.27071 0.27280 0.27430 0.27898 0.28225 0.28394 0.28604 0.28899 0.29113 0.29277 0.29415 0.29631 0.29837 0.30018 0.30472 0.30547 0.30992 0.31158 0.31461 0.31558 0.31906 0.32204 0.32448 0.32927 0.33132 0.33276 0.33472 0.33751 0.33924 0.34147 0.34300 0.34437 0.34508 0.34778 0.35087 0.35302 0.35551 0.35783 0.36005 0.36486 0.36724 0.37010 0.37116 0.37408 0.37694 0.38008 0.38457 0.38652 0.38860 0.38968 0.39322 0.39501 0.39725 0.39960 0.40111 0.40555 0.41157 0.41761 0.42185 0.42350 0.42511 0.42833 0.42875 0.43542 0.43770 0.44159 0.44457 0.44816 0.45368 0.45881 0.46163 0.46524 0.46823 0.47053 0.47571 0.47900 0.48223 0.48905 0.49577 0.49697 0.51344 0.51521 0.51612 0.52415 0.52648 0.53259 0.53646 0.54374 0.54724 0.55118 0.55454 0.56330 0.56683 0.57112 0.57184 0.57820 0.57981 0.58191 0.58337 0.59347 0.59529 0.59915 0.60090 0.60334 0.61015 0.61278 0.61658 0.61751 0.61975 0.62751 0.63428 0.63719 0.64109 0.64466 0.65150 0.65342 0.66029 0.66481 0.66652 0.66808 0.67619 0.67738 0.68023 0.68295 0.68411 0.68898 0.69229 0.69615 0.69797 0.70091 0.70290 0.70411 0.70799 0.71080 0.71291 0.71601 0.72252 0.72384 0.72622 0.72982 0.73359 0.73563 0.74012 0.74365 0.74695 0.74921 0.75551 0.76022 0.76170 0.76315 0.77071 0.77326 0.77444 0.77885 0.78053 0.78804 0.79038 0.79524 0.80322 0.80568 0.81701 0.82044 0.82314 0.83020 0.83127 0.83289 0.84310 0.85081 0.85890 0.86832 0.87347 0.89114 0.89871 0.90022 0.90967 0.91641 0.91876 0.92374 0.92541 0.92927 0.93164 0.93447 0.95487 0.95631 0.96262 0.97420 0.97988 0.98485 0.99137 0.99875 1.00448 1.01001 1.01387 1.01624 1.02690 1.03046 1.04001 1.04046 1.04420 1.05158 1.05804 1.06026 1.06411 1.06845 1.07210 1.08069 1.08787 1.08955 1.09964 1.10756 1.11356 1.11459 1.12872 1.14039 1.14824 1.15595 1.15785 1.16292 1.17646 1.18241 1.18915 1.19671 1.20710 1.21339 1.22260 1.22899 1.24728 1.26134 1.26606 1.27119 1.28048 1.28443 1.28985 1.29792 1.30918 1.33282 1.33661 1.34091 1.34550 1.35180 1.35823 1.36320 1.38394 1.38992 1.39390 1.39994 1.40214 1.40551 1.40790 1.41312 1.41674 1.41972 1.42285 1.42918 1.43568 1.43965 1.44989 1.45737 1.46793 1.47052 1.47225 1.47401 1.47560 1.48188 1.48773 1.49786 1.49948 1.50628 1.51613 1.52076 1.52141 1.52816 1.53171 1.53568 1.54498 1.54804 1.54960 1.55435 1.55708 1.55909 1.56276 1.57099 1.57600 1.58225 1.58547 1.59116 1.59345 1.59825 1.59990 1.60432 1.61407 1.61719 1.61864 1.62556 1.62791 1.62906 1.63617 1.64487 1.64917 1.65161 1.65407 1.65909 1.66186 1.66682 1.67411 1.67585 1.67771 1.68060 1.68692 1.68826 1.69137 1.69890 1.70366 1.71319 1.71450 1.72273 1.72579 1.73324 1.74065 1.74973 1.75728 1.76071 1.77039 1.77171 1.78263 1.78453 1.78885 1.79360 1.79712 1.80239 1.80675 1.81140 1.81552 1.81827 1.82305 1.82992 1.83423 1.83802 1.85171 1.86098 1.86744 1.87024 1.87698 1.88130 1.88429 1.88821 1.89860 1.90381 1.90703 1.91209 1.91614 1.92399 1.92664 1.93499 1.93633 1.94834 1.95921 1.96663 1.97359 1.98266 1.99738 1.99868 2.00107 2.01496 2.02260 2.02347 2.03312 2.03481 2.05028 2.05117 2.05520 2.05963 2.06633 2.07573 2.08138 2.09236 2.09880 2.10560 2.11160 2.11960 2.12705 2.13849 2.14759 2.16415 2.17075 2.17538 2.18059 2.18709 2.19798 2.20635 2.21184 2.22323 2.22983 2.23221 2.23882 2.25198 2.26893 2.27548 2.27710 2.28364 2.30143 2.30421 2.31216 2.32625 2.32791 2.33442 2.33739 2.34852 2.35374 2.36377 2.36995 2.37285 2.38100 2.39461 2.41111 2.42042 2.44178 2.45156 2.46102 2.46593 2.46968 2.47783 2.50433 2.50852 2.51372 2.51908 2.53011 2.54302 2.54751 2.55085 2.55617 2.56682 2.57327 2.60244 2.61458 2.62400 2.63034 2.63581 2.63914 2.64612 2.65813 2.66007 2.66476 2.66837 2.67450 2.67906 2.69858 2.70287 2.70577 2.71707 2.72132 2.72747 2.73530 2.74038 2.74846 2.75405 2.76231 2.76550 2.77301 2.77692 2.78694 2.79458 2.79511 2.79990 2.80924 2.81409 2.81665 2.82293 2.82768 2.83345 2.83896 2.85149 2.85800 2.86019 2.86716 2.87777 2.88479 2.89604 2.89884 2.90499 2.91054 2.91499 2.92269 2.93402 2.94583 2.95633 2.96055 2.96385 2.97259 2.97407 2.98897 3.00886 3.01439 3.02877 3.03577 3.03632 3.04974 3.05534 3.06574 3.08366 3.09359 3.10148 3.13135 3.13291 3.13782 3.15431 3.16375 3.16594 3.18283 3.19401 3.20264 3.21417 3.23069 3.24471 3.25548 3.26744 3.28370 3.30136 3.30891 3.34534 3.37807 3.38855 3.39356 3.39926 3.42348 3.44857 3.46701 3.47449 3.49690 3.50915 3.52084 3.52770 3.57255 3.58044 3.62433 3.64460 3.70604 3.70825 3.71529 3.74034 3.74214 3.74332 3.74392 3.74619 3.74818 3.76168 3.76482 3.76644 3.76911 3.77483 3.77682 3.78896 3.79229 3.79853 3.79956 3.81238 3.82762 3.83493 3.85100 3.85734 3.86525 3.89347 3.89661 3.89941 3.92412 3.92869 3.94265 3.94587 3.96318 3.97105 3.99678 4.03819 4.06934 4.07647 4.09216 4.10303 4.10752 4.11236 4.13443 4.14668 4.14790 4.15146 4.18305 4.18570 4.19262 4.19759 4.20127 4.23212 4.27228 4.28252 4.29182 4.35050 4.38508 4.39941 4.41588 4.44140 4.49654 4.62955 4.71276 4.71334 4.81283 4.86538 4.88508 4.88912 4.91859 4.92866 5.04476 5.11703 5.12887 5.22923 5.35308 5.45343 5.51646 5.74514 5.84396 5.92491 6.29856 6.30431 6.33677 6.34639 6.34923 6.35768 6.36190 6.37567 6.38014 6.38711 6.42281 6.44464 6.47344 6.48664 6.69053 6.69823 6.74166 6.74883 23.50765 23.51247 23.65160 23.70381 23.80670 23.86862 23.88732 23.90276 23.92453 23.92785 23.93397 23.94377 23.95563 23.96751 23.97211 23.99060 23.99943 24.00299 24.05123 24.06406 24.07230 24.09080 24.14155 24.17720 35.51855 35.67151 49.96337 49.97345 50.02990 66.73911 66.74037 66.76346 66.76961 66.81802 66.82962</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="61">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="61">F F F F F F O O O N N C C C C C C C C C C C C C C C C C C C C C C C C 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="61">-0.108741 -0.105575 -0.169272 -0.100566 -0.111919 -0.156919 -0.009636 0.059524 -0.180961 0.237729 -0.174755 0.072503 -0.445334 -0.895877 -0.095589 -0.128768 -0.467653 -0.339079 -0.340488 0.127665 -0.524071 -0.256493 -0.418640 0.631700 0.524161 -0.852417 -0.438949 -0.252334 -0.383987 -0.443133 -0.119756 1.301511 0.888426 -0.489433 -0.469865 0.190496 0.184412 0.199731 0.195357 0.190181 0.199568 0.200097 0.172178 0.167330 0.166914 0.170072 0.159107 0.165115 0.198790 0.197442 0.193220 0.167478 0.188672 0.174842 0.186260 0.188296 0.165267 0.168293 0.152422 0.147467 0.147982</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">0.9405 -5.3869 3.8944</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.7134</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-272.3319 -174.8975 -205.2885</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-23.1867 2.7480 -3.0944</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-54.8259 42.6085 12.2174 -23.1867 2.7480 -3.0944</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">85.3600 41.0427 -8.9886 -71.9517 -54.6859 99.4430 23.4078 -6.0187 3.1938 -19.2913</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-32706.5782 -5272.9581 -1523.3391 -862.1279 -55.9851 -63.9456 -5.1852 23.4826 -28.6286 -5161.7972 -4895.5076 -1182.5070 -43.5671 14.6993 37.7145</array>
                  </list>
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               <property dictRef="cc:virtualorbs">
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                        x3="-5.561491"
                        y3="1.976065"
                        z3="-0.308516">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a52"
                        x3="-5.433615"
                        y3="-2.306664"
                        z3="-0.627796">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a53"
                        x3="6.725932"
                        y3="-1.037804"
                        z3="0.600115">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a54"
                        x3="5.229132"
                        y3="2.31603"
                        z3="-1.635807">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a55"
                        x3="-4.481241"
                        y3="3.44536"
                        z3="1.09915">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a56"
                        x3="-3.999551"
                        y3="3.650274"
                        z3="-0.6043">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a57"
                        x3="-1.781643"
                        y3="4.509109"
                        z3="0.127861">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a58"
                        x3="-3.11737"
                        y3="5.498939"
                        z3="0.700534">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a59"
                        x3="-1.442526"
                        y3="5.173358"
                        z3="2.53092">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a60"
                        x3="-2.972545"
                        y3="4.399253"
                        z3="2.968207">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a61"
                        x3="-1.612429"
                        y3="3.419165"
                        z3="2.403403">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray/>
               <formula concise="C24H26F6N2O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">478.25881919999966</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1/24C.6F.2N.3O.26H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;1;2;3;4;5;6;10;11;7;8;9;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/rA:61nF0F0F0F0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-7.8711,.4807,-.0034;-7.2637,.5582,-2.0846;-7.6002,-1.364,-1.1242;7.9107,1.771,.6683;8.473,.3791,-.8981;7.654,2.3282,-1.4173;-1.6578,-.0305,.6388;2.3163,-.6234,-.5081;-2.9595,2.188,.4457;2.0318,-1.9376,.0671;3.8353,.8982,-1.0968;1.5958,-1.7338,1.4714;.9186,-2.4854,-.7395;.383,-.7895,1.5795;-.3338,-1.5828,-.7175;-.79,-1.1992,.6931;1.4101,-3.1423,2.0662;.7028,-3.9282,-.2456;.4429,-4.0292,1.2658;-2.9545,-.1566,.2493;3.6239,-.2601,-.4734;-3.6713,1.0662,.1505;-3.6017,-1.3561,-.0325;4.6305,-1.0034,.1596;-5.0058,1.0524,-.2269;-4.9464,-1.3655,-.4111;-5.6389,-.1682,-.5066;5.9163,-.4981,.1234;5.0841,1.3737,-1.1216;6.1555,.7142,-.5323;-3.6297,3.4685,.4098;-7.0723,-.1351,-.923;7.5297,1.2955,-.5527;-2.6262,4.5281,.8247;-2.1342,4.3695,2.2647;2.43,-1.2603,1.9932;1.276,-2.5314,-1.7699;.7025,.2102,1.2738;.0621,-.7293,2.622;-1.1355,-2.0799,-1.2667;-.0994,-.6564,-1.248;-1.3505,-2.0032,1.1657;1.0737,-3.0393,3.1013;2.3959,-3.6173,2.093;1.602,-4.4994,-.4965;-.1252,-4.3657,-.8096;-.5908,-3.7583,1.4887;.5564,-5.0691,1.5848;-3.0709,-2.2947,.0361;4.404,-1.9331,.6572;-5.5615,1.9761,-.3085;-5.4336,-2.3067,-.6278;6.7259,-1.0378,.6001;5.2291,2.316,-1.6358;-4.4812,3.4454,1.0992;-3.9996,3.6503,-.6043;-1.7816,4.5091,.1279;-3.1174,5.4989,.7005;-1.4425,5.1734,2.5309;-2.9725,4.3993,2.9682;-1.6124,3.4192,2.4034;</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=opt-b3lyp-pople.chk</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 Acynonapyr CONF533 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="61">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="61">19 19 19 19 19 19 16 16 16 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="61">18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="61">1 1 1 1 1 1 0 0 0 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="61">6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 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</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">961</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">926</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">926</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1468</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">961</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">131</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">131</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3759.9340980829</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">61</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">61</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">61</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     <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">-0.0686177367</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">C24H26F6N2O3</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">0.1958755 0.0391533 0.0350044</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= 926 RedAO= T EigKep= 1.08D-06 NBF= 926</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 923 1.00D-06 EigRej= 8.36D-07 NBFU= 923</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= 875 875 875 875 875 MxSgAt= 61 MxSgA2= 61.</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">-1865.01783600078</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1865.01783600105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000271</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">-1865.01783600</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">1.858057960195e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.189592246799e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.412964649355e+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=  1415577600 LenX=  1413712404 LenY=  1412787922</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">4.5034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">275.31</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0006</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">131</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.70636</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_tote">
                           <scalar dataType="xsd:double" dictRef="g:tddft_totale">-1864.85233801</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">4.6126</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">268.80</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0254</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">130</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.69922</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">4.7783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">259.47</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.1438</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">129</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.19401</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">129</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.20853</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">131</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.58858</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">131</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.25497</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">4.8931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">253.39</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0001</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">131</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.70625</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">4.9909</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">248.42</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0114</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">125</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.10913</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">128</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.40912</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">128</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.10457</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">129</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.10414</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">130</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.54029</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">5.1552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">240.50</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.2462</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">125</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.13121</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">128</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.45468</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">128</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.11827</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">129</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.14475</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">129</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.12592</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">130</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.37579</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">131</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.12311</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">131</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.23151</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">5.1976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">238.54</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.1732</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">128</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.19991</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">129</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.26150</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">130</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.17216</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">131</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.30263</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">131</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.49590</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">5.3575</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">231.42</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0051</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">127</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.59111</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">129</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.37233</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">5.3682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">230.96</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0050</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">127</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.36116</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">128</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.19875</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">129</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.56925</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">5.4760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">226.42</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0004</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">130</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.70134</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT67459.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Sep  3 22:27:46 2024</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="131">-24.72468 -24.72153 -24.72083 -24.71851 -24.71583 -24.71525 -19.18906 -19.16101 -19.16002 -14.37024 -14.32813 -10.43998 -10.43407 -10.28441 -10.24922 -10.24650 -10.23059 -10.22983 -10.21986 -10.20964 -10.20769 -10.20515 -10.20447 -10.20067 -10.19190 -10.18829 -10.18738 -10.18221 -10.16514 -10.16477 -10.16464 -10.16452 -10.16446 -10.16075 -10.15150 -1.32587 -1.32130 -1.24068 -1.23651 -1.23450 -1.22977 -1.11287 -1.08442 -1.06245 -0.97126 -0.90822 -0.87660 -0.84142 -0.81090 -0.79683 -0.78850 -0.78422 -0.77896 -0.77411 -0.75328 -0.71936 -0.71165 -0.68950 -0.68136 -0.67104 -0.65930 -0.64882 -0.63069 -0.62633 -0.61413 -0.60492 -0.60460 -0.60195 -0.60034 -0.59857 -0.58424 -0.57796 -0.57131 -0.55991 -0.54298 -0.52168 -0.51629 -0.51279 -0.50142 -0.49433 -0.48532 -0.48361 -0.48309 -0.48100 -0.47972 -0.47407 -0.46511 -0.46208 -0.46106 -0.45345 -0.44818 -0.44789 -0.44506 -0.44221 -0.44152 -0.43781 -0.43553 -0.42967 -0.42635 -0.42609 -0.42411 -0.42301 -0.42157 -0.41672 -0.41348 -0.40353 -0.40226 -0.39718 -0.39428 -0.39171 -0.38079 -0.37495 -0.36770 -0.36243 -0.35509 -0.35185 -0.34334 -0.34043 -0.33809 -0.33270 -0.32945 -0.32529 -0.31908 -0.31010 -0.30745 -0.30377 -0.29283 -0.26318 -0.25748 -0.24653 -0.22673</array>
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6.29856 6.30431 6.33677 6.34639 6.34923 6.35768 6.36190 6.37567 6.38014 6.38711 6.42281 6.44464 6.47344 6.48664 6.69053 6.69823 6.74166 6.74883 23.50765 23.51247 23.65160 23.70381 23.80670 23.86862 23.88732 23.90276 23.92453 23.92785 23.93397 23.94377 23.95563 23.96751 23.97211 23.99060 23.99943 24.00299 24.05123 24.06406 24.07230 24.09080 24.14155 24.17720 35.51855 35.67151 49.96337 49.97345 50.02990 66.73911 66.74037 66.76346 66.76961 66.81802 66.82962</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="61">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="61">F F F F F F O O O N N C C C C C C C C C C C C C C C C C C C C C C C C 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="61">-0.108741 -0.105575 -0.169272 -0.100566 -0.111919 -0.156919 -0.009636 0.059524 -0.180961 0.237729 -0.174755 0.072503 -0.445334 -0.895876 -0.095589 -0.128768 -0.467653 -0.339079 -0.340488 0.127665 -0.524071 -0.256493 -0.418640 0.631700 0.524161 -0.852417 -0.438949 -0.252334 -0.383987 -0.443133 -0.119756 1.301511 0.888426 -0.489433 -0.469865 0.190496 0.184412 0.199731 0.195357 0.190181 0.199568 0.200097 0.172178 0.167330 0.166914 0.170072 0.159107 0.165115 0.198790 0.197442 0.193220 0.167478 0.188672 0.174842 0.186260 0.188296 0.165267 0.168293 0.152422 0.147467 0.147982</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">0.9405 -5.3869 3.8944</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.7134</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-272.3319 -174.8975 -205.2885</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-23.1867 2.7480 -3.0944</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-54.8259 42.6085 12.2174 -23.1867 2.7480 -3.0944</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">85.3600 41.0427 -8.9886 -71.9517 -54.6859 99.4430 23.4078 -6.0187 3.1938 -19.2913</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-32706.5782 -5272.9581 -1523.3391 -862.1279 -55.9851 -63.9456 -5.1852 23.4826 -28.6286 -5161.7972 -4895.5076 -1182.5070 -43.5671 14.6993 37.7145</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="131">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON32</scalar>
                           <formula concise="C 24.0 H 26.0 F 6.0 N 2.0 O 3.0" formalCharge="0">
                              <atomArray count="24.0 26.0 6.0 2.0 3.0" elementType="C H F N O"/>
                           </formula>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ALCAMI</scalar>
                           <scalar dataType="xsd:date">2024-09-03T00:00:00.000</scalar>
                           <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                        </list>
                        <scalar dataType="xsd:string" dictRef="cc:title">Electronic spectrum Acynonapyr CONF533 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=-1865.017836</scalar>
                           <scalar dataType="xsd:string">RMSD=2.000e-10</scalar>
                           <scalar dataType="xsd:string">PG=C01 [X(C24H26F6N2O3)]</scalar>
                        </list>
                     </list>
                  </list>
                  <list id="molRoot0">
                     <module id="moleculeRoot">
                        <list type="molecule">
                           <atom elementType="F" id="a1"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">7.910877946</scalar>
                           <scalar dataType="xsd:string">-0.3397280505</scalar>
                           <scalar dataType="xsd:string">0.1066300042</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="F" id="a2"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">7.2081956394</scalar>
                           <scalar dataType="xsd:string">-2.3748973971</scalar>
                           <scalar dataType="xsd:string">0.3723537411</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="F" id="a3"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">7.4911610053</scalar>
                           <scalar dataType="xsd:string">-1.5785455926</scalar>
                           <scalar dataType="xsd:string">-1.631625108</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="F" id="a4"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-7.732249147</scalar>
                           <scalar dataType="xsd:string">1.2483725225</scalar>
                           <scalar dataType="xsd:string">2.0945715756</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="F" id="a5"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-8.4408577112</scalar>
                           <scalar dataType="xsd:string">-0.3854787991</scalar>
                           <scalar dataType="xsd:string">0.8553220409</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="F" id="a6"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-7.548402443</scalar>
                           <scalar dataType="xsd:string">-0.8007105428</scalar>
                           <scalar dataType="xsd:string">2.7971218724</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a7"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">1.7178958342</scalar>
                           <scalar dataType="xsd:string">0.5861325217</scalar>
                           <scalar dataType="xsd:string">-0.1547149</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a8"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-2.3324353345</scalar>
                           <scalar dataType="xsd:string">-0.3926521584</scalar>
                           <scalar dataType="xsd:string">-0.4672889926</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a9"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">3.1214654891</scalar>
                           <scalar dataType="xsd:string">0.4904660778</scalar>
                           <scalar dataType="xsd:string">2.0073205457</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="N" id="a10"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-2.0886378995</scalar>
                           <scalar dataType="xsd:string">0.0678470422</scalar>
                           <scalar dataType="xsd:string">-1.8338187268</scalar>
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                           <atom elementType="N" id="a11"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-3.797576796</scalar>
                           <scalar dataType="xsd:string">-0.7868004978</scalar>
                           <scalar dataType="xsd:string">1.1658322445</scalar>
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               <bondArray/>
               <formula concise="C24H26F6N2O3"/>
               <property dictRef="cml:molmass">
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            <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=opt-b3lyp-pople.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat</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=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>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Single Point Acynonapyr CONF533 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="61">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="61">19 19 19 19 19 19 16 16 16 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
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                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
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                     <array cmlx:templateRef="atzeff"
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                            dictRef="x:x"
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                  </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(3df,2p)</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">1809</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">1599</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">1599</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">2316</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">1809</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">131</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">131</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3759.9340980829</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">61</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">61</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">61</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     <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">-0.0686177367</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">C24H26F6N2O3</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">0.1958755 0.0391533 0.0350044</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= 1599 RedAO= T EigKep= 1.14D-06 NBF= 1599</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 1593 1.00D-06 EigRej= 8.53D-07 NBFU= 1593</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= 1599 1599 1599 1599 1599 MxSgAt= 61 MxSgA2= 61.</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">-1865.02428999163</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1865.08067012492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.056380133292</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1865.13738482228</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.056714697354</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1865.13816774301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000782920731</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1865.13822504187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000057298861</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1865.13822834568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003303815</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1865.13822910205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000756364</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1865.13822916959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000067545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1865.13822917154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001954</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1865.13822917157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1865.13822917178</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000203</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">-1865.13822917</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">1.857468398470e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.189615348783e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.413664837750e+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=  1415577600 LenX=  1409001808 LenY=  1405727518</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">PT55919.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Sep  4 01:03:41 2024</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="131">-24.72228 -24.71916 -24.71857 -24.71637 -24.71365 -24.71308 -19.18802 -19.15996 -19.15914 -14.36913 -14.32592 -10.43465 -10.42881 -10.28109 -10.24620 -10.24356 -10.22773 -10.22772 -10.21785 -10.20714 -10.20443 -10.20307 -10.20249 -10.19763 -10.18936 -10.18577 -10.18484 -10.17985 -10.16351 -10.16346 -10.16325 -10.16305 -10.16287 -10.15943 -10.15045 -1.31967 -1.31515 -1.23582 -1.23170 -1.22992 -1.22525 -1.10872 -1.08101 -1.05898 -0.96738 -0.90525 -0.87334 -0.83803 -0.80820 -0.79427 -0.78664 -0.78262 -0.77663 -0.77171 -0.75091 -0.71595 -0.70867 -0.68767 -0.68014 -0.66810 -0.65656 -0.64575 -0.62796 -0.62388 -0.61231 -0.60119 -0.60098 -0.59864 -0.59665 -0.59662 -0.58095 -0.57570 -0.56923 -0.55746 -0.54083 -0.51906 -0.51444 -0.51060 -0.49953 -0.49239 -0.48313 -0.48202 -0.48113 -0.47887 -0.47774 -0.47274 -0.46311 -0.46063 -0.45930 -0.45172 -0.44644 -0.44626 -0.44336 -0.44055 -0.43978 -0.43619 -0.43381 -0.42860 -0.42531 -0.42454 -0.42251 -0.42176 -0.42018 -0.41538 -0.41221 -0.40201 -0.40085 -0.39546 -0.39193 -0.39004 -0.37979 -0.37411 -0.36641 -0.36108 -0.35425 -0.35061 -0.34271 -0.33956 -0.33722 -0.33171 -0.32863 -0.32456 -0.31847 -0.30904 -0.30624 -0.30288 -0.29148 -0.26179 -0.25634 -0.24545 -0.22559</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="1462">-0.04765 -0.03275 -0.02764 -0.01289 -0.00082 0.00777 0.00964 0.01552 0.01904 0.02171 0.02630 0.03054 0.03123 0.03363 0.03637 0.03988 0.04314 0.04448 0.04817 0.04988 0.05126 0.05428 0.05763 0.06150 0.06461 0.06861 0.07027 0.07300 0.07413 0.07823 0.08112 0.08228 0.08415 0.08528 0.08898 0.09282 0.09469 0.09517 0.09715 0.10083 0.10169 0.10634 0.10785 0.11101 0.11234 0.11246 0.11703 0.11743 0.11986 0.12118 0.12461 0.12824 0.12921 0.13136 0.13449 0.13731 0.13938 0.14070 0.14452 0.14598 0.14621 0.14939 0.15031 0.15387 0.15727 0.15809 0.15970 0.16228 0.16305 0.16561 0.16760 0.16894 0.17280 0.17374 0.17478 0.17729 0.18047 0.18222 0.18491 0.18546 0.18668 0.19041 0.19085 0.19122 0.19498 0.19633 0.19896 0.19989 0.20164 0.20356 0.20529 0.20575 0.21027 0.21043 0.21112 0.21318 0.21486 0.21549 0.21721 0.21946 0.22012 0.22288 0.22330 0.22654 0.22860 0.22903 0.23037 0.23342 0.23558 0.23940 0.23982 0.24204 0.24595 0.24757 0.24851 0.25015 0.25156 0.25366 0.25613 0.25667 0.25679 0.25925 0.26167 0.26338 0.26413 0.26803 0.27082 0.27308 0.27528 0.27703 0.28074 0.28233 0.28362 0.28418 0.28582 0.28904 0.29226 0.29580 0.29639 0.29845 0.30413 0.30671 0.30804 0.31034 0.31132 0.31445 0.31787 0.32280 0.32382 0.32498 0.32590 0.32839 0.33113 0.33302 0.33340 0.33602 0.33714 0.34315 0.34392 0.34614 0.34716 0.34918 0.35200 0.35359 0.35572 0.35863 0.35919 0.36088 0.36264 0.36508 0.36708 0.37006 0.37355 0.37600 0.37647 0.37670 0.37929 0.38161 0.38348 0.38556 0.38938 0.39021 0.39264 0.39536 0.39836 0.40000 0.40191 0.40391 0.40675 0.41168 0.41300 0.41718 0.42122 0.42348 0.42690 0.42721 0.42930 0.43008 0.43335 0.43580 0.43980 0.44443 0.44985 0.45225 0.45237 0.45639 0.45860 0.46030 0.46235 0.46508 0.46672 0.46841 0.47461 0.47738 0.47894 0.48228 0.48484 0.48848 0.49087 0.49549 0.49625 0.49821 0.50225 0.50409 0.50640 0.51265 0.51553 0.51938 0.52123 0.52860 0.52949 0.53030 0.53461 0.53574 0.54157 0.54270 0.54592 0.54948 0.55301 0.55601 0.55696 0.56086 0.56274 0.56549 0.56718 0.57000 0.57302 0.57461 0.57773 0.57908 0.58181 0.58361 0.58650 0.58930 0.59146 0.59422 0.59649 0.60029 0.60126 0.60536 0.60674 0.61169 0.61288 0.61485 0.61963 0.62481 0.62615 0.62687 0.62871 0.63476 0.63564 0.63806 0.63891 0.64005 0.64205 0.64546 0.64988 0.65208 0.65664 0.65855 0.66303 0.66619 0.66748 0.67245 0.67445 0.67784 0.67818 0.68309 0.68506 0.68550 0.68906 0.68936 0.69329 0.69523 0.69916 0.70415 0.70581 0.70899 0.70989 0.71483 0.71590 0.72052 0.72322 0.72435 0.72510 0.72566 0.73077 0.73376 0.73718 0.73919 0.74069 0.74262 0.74828 0.75219 0.75328 0.75455 0.75633 0.75820 0.76351 0.76762 0.77090 0.77344 0.78188 0.78479 0.78818 0.79006 0.79141 0.79318 0.79728 0.80084 0.80523 0.80912 0.81253 0.81527 0.82241 0.82916 0.83155 0.83553 0.83742 0.84079 0.84529 0.84701 0.85264 0.85874 0.86161 0.86391 0.86624 0.87165 0.87406 0.87778 0.88034 0.88144 0.88401 0.88915 0.89339 0.89787 0.90269 0.90586 0.91094 0.91791 0.91988 0.92471 0.92825 0.93625 0.93900 0.94154 0.94636 0.95205 0.95742 0.96069 0.96422 0.96955 0.97455 0.97921 0.98222 0.98667 0.99470 0.99877 1.00211 1.00300 1.01127 1.01969 1.02512 1.02947 1.03221 1.03779 1.03946 1.04519 1.04855 1.05287 1.05813 1.06300 1.06684 1.07134 1.07442 1.07737 1.07991 1.08775 1.09207 1.09583 1.10508 1.10940 1.11411 1.11795 1.11964 1.12197 1.12915 1.13276 1.13535 1.14020 1.14140 1.14360 1.14761 1.14841 1.15525 1.15595 1.16142 1.16219 1.16707 1.17391 1.17447 1.17664 1.18081 1.18426 1.18545 1.19037 1.19104 1.19332 1.19612 1.19830 1.19994 1.20197 1.20328 1.20613 1.21475 1.21590 1.21701 1.22308 1.22447 1.22904 1.23508 1.23746 1.24040 1.24240 1.24637 1.24777 1.24976 1.25748 1.25872 1.26232 1.26789 1.27017 1.27311 1.27806 1.27827 1.28110 1.28252 1.28798 1.29031 1.29414 1.29554 1.29627 1.30070 1.30609 1.30716 1.31055 1.31501 1.31871 1.32133 1.32432 1.32640 1.32994 1.33061 1.33251 1.33864 1.34060 1.34169 1.34205 1.34774 1.34918 1.35272 1.35660 1.35725 1.35884 1.35972 1.36569 1.36731 1.36923 1.37219 1.37443 1.37577 1.37905 1.38123 1.38310 1.38721 1.39108 1.39320 1.39416 1.39736 1.40057 1.40504 1.40885 1.40964 1.41583 1.41946 1.42045 1.42551 1.42820 1.42962 1.43489 1.43745 1.43867 1.44047 1.44654 1.44938 1.45077 1.45604 1.45719 1.46073 1.46663 1.46844 1.47051 1.47132 1.47391 1.47448 1.47997 1.48318 1.48613 1.48746 1.49341 1.49518 1.49936 1.50579 1.50784 1.51123 1.51505 1.51818 1.52227 1.52823 1.52928 1.53459 1.53684 1.54127 1.54644 1.54885 1.55346 1.55590 1.55940 1.56598 1.56828 1.57224 1.57481 1.57706 1.58244 1.58701 1.59119 1.59306 1.59715 1.60467 1.60497 1.61093 1.61338 1.62037 1.62145 1.62495 1.62950 1.63149 1.63506 1.63692 1.64133 1.64280 1.64808 1.65509 1.65686 1.66498 1.66737 1.67021 1.67751 1.68141 1.68192 1.68738 1.68942 1.69455 1.70013 1.70140 1.70312 1.70980 1.71081 1.71753 1.72156 1.72623 1.73302 1.73916 1.73982 1.74089 1.75119 1.75541 1.75954 1.76116 1.76688 1.77066 1.77897 1.78221 1.78729 1.79315 1.79834 1.80373 1.80633 1.81671 1.82433 1.82749 1.83417 1.83674 1.83917 1.85123 1.85536 1.85991 1.86108 1.86915 1.87057 1.87874 1.88318 1.88920 1.89226 1.89508 1.90100 1.90244 1.90703 1.91556 1.91723 1.92409 1.92792 1.93818 1.94010 1.94187 1.94822 1.95917 1.96743 1.97205 1.97603 1.98450 1.98872 1.99305 2.00186 2.00686 2.01468 2.02493 2.03175 2.03578 2.04104 2.04767 2.05023 2.06286 2.06441 2.06618 2.07466 2.08312 2.08660 2.08852 2.09593 2.10815 2.11197 2.11748 2.12542 2.12836 2.13096 2.14245 2.14390 2.14850 2.15907 2.17019 2.17393 2.18244 2.18725 2.19264 2.19493 2.20631 2.20799 2.20983 2.22362 2.23187 2.23599 2.24180 2.24298 2.24816 2.25011 2.25477 2.26068 2.27507 2.27659 2.28435 2.28762 2.29125 2.29869 2.30055 2.30878 2.31779 2.32257 2.32885 2.33398 2.33724 2.34864 2.35106 2.35496 2.36264 2.37394 2.37630 2.37965 2.38551 2.39824 2.40718 2.42066 2.42993 2.43656 2.44810 2.46860 2.47806 2.48221 2.48997 2.49191 2.49448 2.50560 2.51785 2.52495 2.53530 2.54790 2.55179 2.55949 2.56695 2.57119 2.59383 2.59831 2.60616 2.62451 2.63246 2.63877 2.64346 2.65108 2.66532 2.67051 2.68508 2.69324 2.70233 2.70722 2.71057 2.72625 2.73211 2.74205 2.75288 2.75744 2.77319 2.77667 2.78586 2.80264 2.81250 2.81825 2.81905 2.82601 2.83191 2.83622 2.84035 2.84523 2.85250 2.85379 2.85765 2.86895 2.87457 2.87646 2.87806 2.88426 2.89198 2.89504 2.90049 2.90855 2.90936 2.91617 2.92134 2.92824 2.93299 2.93922 2.94258 2.94373 2.95110 2.95250 2.95629 2.96012 2.96814 2.97089 2.97553 2.97738 2.98345 2.99047 2.99571 3.00230 3.00704 3.01631 3.02558 3.03674 3.04596 3.05053 3.05909 3.06029 3.06565 3.06999 3.07698 3.07822 3.08380 3.09034 3.09621 3.09917 3.10559 3.11205 3.11531 3.11964 3.12605 3.13036 3.13286 3.13621 3.13942 3.15440 3.16039 3.16845 3.17010 3.17753 3.18617 3.18767 3.19105 3.19499 3.20367 3.20696 3.20882 3.21644 3.21762 3.22468 3.22937 3.23184 3.23479 3.24324 3.24601 3.24904 3.25301 3.25904 3.25995 3.26389 3.27169 3.27390 3.27481 3.28986 3.30102 3.30490 3.31123 3.31349 3.31733 3.32229 3.32992 3.33390 3.33807 3.35107 3.35543 3.36277 3.36441 3.36991 3.37241 3.37640 3.38143 3.38724 3.39050 3.39926 3.40549 3.41548 3.41897 3.42480 3.43294 3.43452 3.43770 3.44256 3.45799 3.46072 3.46164 3.46408 3.47092 3.47132 3.48292 3.49044 3.50080 3.50452 3.51069 3.52285 3.52709 3.53104 3.53235 3.54284 3.55131 3.55503 3.55824 3.56354 3.57010 3.57434 3.58147 3.59084 3.59791 3.60596 3.61081 3.61505 3.61868 3.62587 3.63270 3.63785 3.64461 3.64716 3.65252 3.65649 3.66965 3.67231 3.67555 3.69038 3.69497 3.70392 3.70993 3.72061 3.73014 3.73371 3.73618 3.74407 3.75350 3.75911 3.76795 3.78056 3.78168 3.78839 3.79657 3.81093 3.81428 3.82198 3.83170 3.84406 3.84784 3.86242 3.86363 3.86710 3.87140 3.88730 3.89542 3.90518 3.91312 3.92134 3.93111 3.93860 3.95177 3.96161 3.97522 3.98147 3.98775 3.99724 4.00531 4.01825 4.02474 4.03583 4.04016 4.04699 4.05605 4.06717 4.07074 4.07407 4.08460 4.08969 4.09777 4.10521 4.10871 4.11818 4.11981 4.12681 4.13565 4.15345 4.16671 4.17042 4.17445 4.18590 4.18817 4.19238 4.20144 4.21562 4.22175 4.23512 4.26005 4.26594 4.26748 4.27325 4.27597 4.28370 4.29009 4.29469 4.30221 4.30497 4.31464 4.32221 4.33068 4.33636 4.33709 4.34038 4.34624 4.35288 4.36280 4.36596 4.37746 4.38033 4.39052 4.39633 4.39985 4.40558 4.41329 4.42764 4.42955 4.44293 4.44311 4.45562 4.46278 4.46477 4.46865 4.48421 4.48888 4.49608 4.50203 4.50665 4.51299 4.51575 4.52847 4.53521 4.54094 4.54582 4.55332 4.55568 4.57282 4.57313 4.58227 4.58731 4.59777 4.60754 4.61014 4.61802 4.62507 4.63543 4.64115 4.64389 4.64800 4.64982 4.65551 4.66171 4.66558 4.67311 4.67561 4.68017 4.68264 4.68938 4.69267 4.69356 4.69577 4.69686 4.70657 4.70762 4.70898 4.71912 4.72179 4.72807 4.72977 4.73957 4.74131 4.74733 4.74971 4.75119 4.75549 4.76393 4.77423 4.78196 4.78328 4.78768 4.79256 4.80137 4.80936 4.81204 4.81544 4.82462 4.83273 4.83998 4.84867 4.85475 4.85741 4.86541 4.87732 4.87940 4.88462 4.88949 4.90204 4.90552 4.91109 4.91356 4.91443 4.92460 4.92972 4.93415 4.95264 4.97103 4.97341 4.98097 4.99634 5.02129 5.02408 5.03582 5.04373 5.04850 5.08633 5.09907 5.11959 5.14443 5.14479 5.15841 5.17556 5.19378 5.19844 5.23398 5.24790 5.25290 5.27771 5.29443 5.32607 5.33374 5.34440 5.37106 5.37356 5.37915 5.38542 5.41158 5.41365 5.46095 5.48323 5.50313 5.51775 5.52618 5.53988 5.54932 5.57858 5.61233 5.62056 5.63201 5.64149 5.65335 5.65422 5.65837 5.66827 5.68091 5.70439 5.71595 5.72485 5.76165 5.76371 5.76477 5.80859 5.81127 5.81763 5.82513 5.85038 5.86045 5.87310 5.88646 5.89610 5.90176 5.90676 5.92006 5.92236 5.93849 5.94321 5.95028 5.96187 5.97376 6.01192 6.03316 6.05074 6.10122 6.13027 6.15818 6.21601 6.26906 6.37499 6.37592 6.46002 6.46218 6.47162 6.48045 6.49586 6.49671 6.51366 6.51592 6.52078 6.52270 6.53224 6.53822 6.53994 6.58206 6.58416 6.58648 6.59158 6.59438 6.59620 6.60255 6.60808 6.60852 6.61398 6.61821 6.61827 6.61960 6.63931 6.64110 6.67967 6.70029 6.70595 6.71354 6.71564 6.72544 6.73142 6.73478 6.73594 6.76530 6.76843 6.76957 6.77251 6.78734 6.82681 6.83737 6.84019 6.84465 6.84787 6.85026 6.89730 6.89797 6.91961 6.92892 6.97730 7.04538 7.04955 7.08894 7.09477 7.12803 7.14773 7.15523 7.16466 7.18544 7.18891 7.19638 7.20559 7.22098 7.24279 7.25309 7.26878 7.27408 7.28067 7.28378 7.30222 7.31401 7.32126 7.32429 7.32567 7.33132 7.33350 7.34851 7.35431 7.35990 7.36622 7.37407 7.39311 7.40094 7.41177 7.42037 7.42724 7.43539 7.44068 7.44602 7.45000 7.45457 7.46304 7.48485 7.48867 7.49192 7.51073 7.51387 7.52382 7.52776 7.53599 7.53830 7.54941 7.55129 7.59591 7.59740 7.60431 7.61497 7.61863 7.62890 7.63961 7.63977 7.64806 7.67883 7.68445 7.69271 7.69949 7.70143 7.70758 7.72543 7.75322 7.76633 7.78954 7.80322 7.81356 7.83377 7.86992 7.89481 7.89948 7.91729 7.91971 7.93337 7.93457 7.94096 7.95785 7.96648 7.97312 7.99337 8.02400 8.03664 8.05450 8.07351 8.08983 8.09325 8.09399 8.09765 8.12441 8.14116 8.15534 8.16574 8.18631 8.19258 8.19969 8.20620 8.25946 8.26540 8.31587 8.32907 8.34453 8.36816 8.37731 8.38654 8.41517 8.44127 8.45121 8.46317 8.48611 8.51192 8.52463 8.55333 8.58534 8.60104 8.65951 8.71250 8.72936 8.74649 8.76199 8.83668 8.92065 8.98900 8.99185 9.09168 9.09243 9.12918 9.13011 9.39784 10.39012 10.51030 10.59246 10.61984 10.71026 10.78747 11.18264 11.23578 11.30303 11.50910 14.42801 14.44300 14.48362 14.50619 14.55649 14.56382 14.59897 14.60175 14.64559 14.96704 14.97232 15.08270 15.13279 15.14877 15.21732 19.28341 19.28494 19.28830 19.29318 19.30755 19.31742 19.34037 19.34200 19.34940 19.35124 19.35144 19.35911 19.36318 19.37014 19.37052 19.38533 19.39596 19.40494 19.43720 19.43997 19.45380 19.45525 19.45896 19.47118 19.61657 19.61978 19.83503 19.83678 19.85361 19.85593 24.17712 24.24694 24.30722 24.31847 24.41720 24.42275 24.43482 24.45245 24.46450 24.50276 24.51784 24.53781 24.55191 24.56345 24.57667 24.93251 24.94588 25.01457 25.20676 25.36913 25.42075 25.42096 25.69258 25.78333 35.98570 36.34950 50.27736 50.33930 50.36216 66.96400 66.97607 67.02507 67.02715 67.04530 67.05163</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="61">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="61">F F F F F F O O O N N C C C C C C C C C C C C C C C C C C C C C C C C 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="61">-0.479497 -0.475919 -0.565609 -0.475776 -0.487936 -0.544794 -0.695705 -0.519343 -0.710542 -0.217173 -1.104023 -0.057716 -0.088757 -0.405205 -0.028214 -0.034689 -0.241375 -0.171107 -0.359675 0.706111 0.759341 0.363831 -0.195879 -0.109431 -0.675227 -0.278053 0.122174 0.117485 -0.016107 0.099167 0.184061 1.676182 1.562686 -0.407442 -0.567737 0.154004 0.129758 0.173259 0.151447 0.167863 0.179656 0.217853 0.149612 0.169828 0.161682 0.151588 0.188152 0.127908 0.193540 0.198336 0.159521 0.159508 0.161930 0.173483 0.187076 0.168065 0.162307 0.148052 0.150551 0.161798 0.175116</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">1.0068 -5.1870 3.8508</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.5382</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-270.7999 -174.6861 -204.4082</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-22.9841 2.5914 -2.9906</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-54.1685 41.9453 12.2232 -22.9841 2.5914 -2.9906</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">89.5452 42.1999 -10.3021 -69.9089 -52.2262 97.7161 23.0277 -5.1752 2.6690 -18.7190</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-32402.2945 -5273.2613 -1519.8912 -843.0251 -56.2271 -53.2324 -5.1394 26.1711 -29.6781 -5136.8994 -4858.1893 -1180.7464 -40.6917 13.9239 39.8918</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" 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