Task GeometryOptimization
GeometryOptimization
    Method FIRE
End
System
    Atoms
        C -7.41089694660228 4.72005988042351 3.66699211727942 adf.R=2.00
        C -6.81545393673411 5.5435943103452 4.6373663650364 adf.R=2.00
        C -5.50219117456587 5.32790624633101 5.04691718419674 adf.R=2.00
        C -4.72440791617946 4.31709293770709 4.46483101646112 adf.R=2.00
        C -5.29285552507043 3.53427081163534 3.45017757888596 adf.R=2.00
        C -6.62740658043737 3.70959565240904 3.09068131678093 adf.R=2.00
        H -7.41002179855016 6.31742549363771 5.12676650324069 adf.R=1.30
        H -5.07498047232616 5.93225167952182 5.850017414551 adf.R=1.30
        H -4.24496864874045 3.18932361658544 6.80859576376898 adf.R=1.30
        H -4.69950581751494 2.75122347739669 2.97262730225918 adf.R=1.30
        C -3.3848842022697 4.00445001310659 5.02107505024271 adf.R=2.00
        C -2.19949077590714 4.27733324303653 4.33433405203784 adf.R=2.00
        C -0.95086012892962 3.97287250898541 4.88573433731125 adf.R=2.00
        C -0.90718654822806 3.32739399683646 6.14274709050858 adf.R=2.00
        C -2.09435614503708 3.02933372265501 6.85100837056969 adf.R=2.00
        C -3.31350809809911 3.39964782786003 6.28253694942829 adf.R=2.00
        H -2.2624297202756 4.74214166290052 3.34888320773583 adf.R=1.30
        C 0.321479684575 4.20623100687337 4.09320477993314 adf.R=2.00
        H 2.6943164483767 -2.31926391591646 10.63986332567957 adf.R=1.30
        C -2.02152513376037 2.33665118006885 8.199749277735981 adf.R=2.00
        C 0.5540223956627101 2.96454779899102 3.22441980058761 adf.R=2.00
        H 1.16897597062268 4.27193123541031 4.79149802302417 adf.R=1.30
        C 0.3131822005503 5.50599481252024 3.28309035798798 adf.R=2.00
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        C -3.23723533996102 1.45461225925053 8.502082820071021 adf.R=2.00
        C -1.79487680780004 3.3732042996962 9.314541206238671 adf.R=2.00
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        H -2.64404539119314 4.07424156483208 9.35224735465308 adf.R=1.30
        H -4.14425606837394 2.05681319862552 8.66683487486196 adf.R=1.30
        H -3.05658264210856 0.87226680898345 9.41807375973651 adf.R=1.30
        H -3.44352417489846 0.74967617209694 7.68126948033131 adf.R=1.30
        H 1.26784268437668 5.62442460138817 2.74794123540172 adf.R=1.30
        H 0.17106763026617 6.3756252522225 3.9421752477977 adf.R=1.30
        H -0.48567951018252 5.51709681204319 2.52887196406194 adf.R=1.30
        H 1.49162476887693 3.0353665309677 2.65151774509561 adf.R=1.30
        H -0.28349883539442 2.82313289476709 2.52544119753508 adf.R=1.30
        H 0.60991000191764 2.07396019851535 3.86568686577961 adf.R=1.30
        N 0.30228333527793 2.76758705374175 6.62000646908858 adf.R=1.83
        C 1.32996685480378 3.40480563923169 7.13916033364277 adf.R=2.00
        H -1.99720920293673 0.96122443389228 5.65564449388236 adf.R=1.30
        H -1.65360426635423 -0.63871601967825 5.89438232031708 adf.R=1.30
        H -1.26505728715172 0.08202375176956 4.47514451200228 adf.R=1.30
        C 2.57806839394475 2.82761279711761 7.44765966600924 adf.R=2.00
        C 3.009128306436 1.52111277817466 7.19604597458724 adf.R=2.00
        N 2.25727528709081 0.52429063457059 6.73344039213631 adf.R=1.83
        Cu 0.46008980599078 0.80521032302622 6.23955615320909 adf.R=1.883
        C 1.28974306520893 4.91206356290026 7.45074691369058 adf.R=2.00
        F 0.07183363013902 5.47937127104393 7.30682144684683 adf.R=1.72
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        F 2.15576342853645 5.59670811011688 6.63938576781369 adf.R=1.72
        F 1.68943665289574 5.14301689663282 8.73848513434033 adf.R=1.72
        H 3.30841389199416 3.50128906342434 7.8830352607393 adf.R=1.30
        F 5.14597128304852 0.9501600823285 6.28735359396549 adf.R=1.72
        F 4.68647990969529 0.19850694078515 8.30020661570169 adf.R=1.72
        F 5.15021307660971 2.31144880385342 7.99993627445005 adf.R=1.72
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        C 0.78552222200058 -1.98461400658778 8.6082590391552 adf.R=2.00
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        C 0.01328533 2.4587324 0.0 region=Region_1 adf.R=2.00
        C -1.41162191 2.47083287 0.0 region=Region_1 adf.R=2.00
        C 4.32975365 -9.848741990000001 0.0 region=Region_1 adf.R=2.00
        C -2.11912287 1.23563093 0.0 region=Region_1 adf.R=2.00
        C 0.7286872 3.69048133 0.0 region=Region_1 adf.R=2.00
        C 4.31624837 -4.94224411 0.0 region=Region_1 adf.R=2.00
        C 0.02211564 4.91968287 0.0 region=Region_1 adf.R=2.00
        C -1.40785601 4.92470351 0.0 region=Region_1 adf.R=2.00
        C -2.12400189 3.7046771 0.0 region=Region_1 adf.R=2.00
        C 0.74248443 6.15579947 0.0 region=Region_1 adf.R=2.00
        C 0.04189457 7.39765006 0.0 region=Region_1 adf.R=2.00
        C -1.40980007 7.39403155 0.0 region=Region_1 adf.R=2.00
        C -2.11985265 6.16477665 0.0 region=Region_1 adf.R=2.00
        C 0.77390923 8.59253421 0.0 region=Region_1 adf.R=2.00
        C -12.13103908 6.18488142 0.0 region=Region_1 adf.R=2.00
        C -12.84871946 7.41675472 0.0 region=Region_1 adf.R=2.00
        C 2.8980314 -9.851832529999999 0.0 region=Region_1 adf.R=2.00
        C 2.19387767 -11.08245369 0.0 region=Region_1 adf.R=2.00
        C 5.01473133 -3.71067752 0.0 region=Region_1 adf.R=2.00
        C 4.30276699 -2.4857642 0.0 region=Region_1 adf.R=2.00
        C 2.87015566 -2.48498757 0.0 region=Region_1 adf.R=2.00
        C 2.1774203 -3.7177154 0.0 region=Region_1 adf.R=2.00
        H 6.06322219 3.71101976 0.0 region=Region_1 adf.R=1.30
        H 4.87382493 5.77844067 0.0 region=Region_1 adf.R=1.30
        H 7.00819339 2.08778755 0.0 region=Region_1 adf.R=1.30
        H 3.94333256 7.41111639 0.0 region=Region_1 adf.R=1.30
        H 7.02442844 -14.45794774 0.0 region=Region_1 adf.R=1.30
        H 4.86095509 -15.69549388 0.0 region=Region_1 adf.R=1.30
        H 0.22159226 -14.47083229 0.0 region=Region_1 adf.R=1.30
        H 2.39005815 -15.70016788 0.0 region=Region_1 adf.R=1.30
        C -8.847236947676979 4.87603679862325 3.34944618619326 adf.R=2.00
        C -9.42296828592545 6.15287499398061 3.22970405228461 adf.R=2.00
        C -10.79880842105718 6.2990890652034 3.06218909933824 adf.R=2.00
        C -11.62423493608947 5.17402430734469 3.00048255410629 adf.R=2.00
        C -11.05688547861021 3.90014787696962 3.06364329050997 adf.R=2.00
        C -9.68070102032083 3.75130261717481 3.23517694591319 adf.R=2.00
        H -8.78082483680833 7.03570707923188 3.24193342805204 adf.R=1.30
        H -11.22740745169129 7.29652279580803 2.94254139553169 adf.R=1.30
        H -12.69947037589275 5.29021097237808 2.85464055134991 adf.R=1.30
        H -11.68872046394237 3.0149720834859 2.96428125521239 adf.R=1.30
        H -9.25148658842598 2.75025649636666 3.305942430125 adf.R=1.30
        H -7.07602486851159 3.03787050639696 2.36281630471713 adf.R=1.30
    End
    BondOrders
         1 2 1.5
         1 6 1.5
         1 268 1.0
         2 3 1.5
         2 7 1.0
         3 4 1.5
         3 8 1.0
         4 5 1.5
         4 11 1.0
         5 6 1.5
         5 10 1.0
         6 279 1.0
         9 16 1.0
         11 12 1.5
         11 16 1.5
         12 13 1.5
         12 17 1.0
         13 14 1.5
         13 18 1.0
         14 15 1.5
         14 39 1.0
         15 16 1.5
         15 20 1.0
         18 21 1.0
         18 22 1.0
         18 23 1.0
         19 72 1.0
         20 24 1.0
         20 25 1.0
         20 26 1.0
         21 36 1.0
         21 37 1.0
         21 38 1.0
         23 33 1.0
         23 34 1.0
         23 35 1.0
         25 30 1.0
         25 31 1.0
         25 32 1.0
         26 27 1.0
         26 28 1.0
         26 29 1.0
         39 40 1.5
         40 44 1.5
         40 48 1.0
         41 74 1.0
         42 74 1.0
         43 74 1.0
         44 45 1.5
         44 54 1.0
         45 46 1.5
         45 50 1.0
         46 58 1.0
         47 39 1.0
         47 46 1.0
         47 74 1.0
         48 49 1.0
         48 52 1.0
         48 53 1.0
         50 55 1.0
         50 56 1.0
         50 57 1.0
         51 98 1.0
         58 59 1.5
         58 60 1.5
         59 61 1.5
         59 62 1.0
         60 63 1.5
         60 64 1.0
         61 65 1.5
         61 66 1.0
         62 67 1.0
         62 68 1.0
         62 69 1.0
         63 65 1.5
         63 70 1.0
         64 71 1.0
         64 72 1.0
         64 73 1.0
         65 75 1.0
         67 76 1.0
         67 77 1.0
         67 101 1.0
         69 102 1.0
         69 103 1.0
         69 104 1.0
         72 78 1.0
         72 105 1.0
         73 79 1.0
         73 80 1.0
         73 81 1.0
         75 82 1.5
         75 83 1.5
         82 84 1.5
         82 85 1.0
         83 86 1.5
         83 87 1.0
         84 88 1.5
         84 89 1.0
         86 88 1.5
         86 90 1.0
         88 91 1.0
         91 92 1.5
         91 93 1.5
         92 94 1.5
         92 95 1.0
         93 96 1.5
         93 97 1.0
         94 98 1.5
         94 99 1.0
         96 98 1.5
         96 100 1.0
         106 236 1.0
         107 108 2.0
         107 110 1.0
         107 168 1.0
         108 113 1.0
         108 177 1.0
         109 143 1.0
         110 111 2.0
         110 212 1.0
         111 112 1.0
         111 114 1.0
         112 113 2.0
         112 117 1.0
         113 179 1.0
         114 115 2.0
         114 220 1.0
         115 116 1.0
         115 118 1.0
         116 117 2.0
         116 121 1.0
         117 191 1.0
         118 119 2.0
         118 228 1.0
         119 120 1.0
         119 122 1.0
         120 121 2.0
         120 126 1.0
         121 252 1.0
         122 144 1.0
         122 236 2.0
         123 125 1.0
         123 174 2.0
         123 199 1.0
         124 165 1.5
         124 178 1.0
         124 187 1.5
         125 148 1.5
         125 237 1.5
         126 189 2.0
         126 192 1.0
         127 131 1.5
         127 132 1.5
         127 151 1.0
         128 134 2.0
         128 158 1.0
         128 219 1.0
         129 197 1.0
         129 229 2.0
         129 249 1.0
         130 190 1.0
         131 166 1.5
         131 261 1.0
         132 161 1.5
         132 242 1.0
         133 251 1.0
         134 135 1.0
         134 259 1.0
         135 140 2.0
         135 223 1.0
         136 200 1.0
         137 164 1.0
         137 185 2.0
         137 253 1.0
         138 185 1.0
         139 229 1.0
         140 142 1.0
         140 206 1.0
         141 152 1.0
         141 153 2.0
         141 262 1.0
         142 143 2.0
         142 145 1.0
         143 241 1.0
         145 162 1.0
         145 238 2.0
         146 147 1.0
         146 163 2.0
         146 188 1.0
         147 170 2.0
         147 237 1.0
         148 149 1.0
         148 255 1.5
         149 196 2.0
         149 207 1.0
         150 151 1.5
         150 173 1.5
         150 263 1.0
         151 247 1.5
         152 154 1.5
         152 203 1.5
         153 169 1.0
         153 222 1.0
         154 161 1.0
         154 166 1.5
         155 201 1.0
         156 232 1.0
         157 160 1.0
         157 182 1.0
         157 233 2.0
         158 187 1.0
         158 227 2.0
         159 173 1.0
         160 167 1.0
         160 235 2.0
         161 162 1.5
         162 204 1.5
         163 176 1.0
         163 235 1.0
         165 226 1.0
         165 254 1.5
         166 260 1.0
         167 178 1.5
         167 243 1.5
         169 202 1.0
         169 232 2.0
         170 174 1.0
         170 234 1.0
         171 235 1.0
         172 175 2.0
         172 179 1.0
         172 194 1.0
         173 251 1.5
         174 264 1.0
         175 184 1.0
         175 195 1.0
         176 178 1.5
         176 240 1.5
         179 180 2.0
         180 183 1.0
         180 191 1.0
         181 189 1.0
         183 184 2.0
         183 210 1.0
         184 218 1.0
         185 198 1.0
         186 187 1.5
         186 243 1.0
         186 259 1.5
         189 253 1.0
         190 196 1.0
         190 211 2.0
         191 193 2.0
         193 198 1.0
         193 252 1.0
         196 266 1.0
         198 210 2.0
         199 207 2.0
         199 265 1.0
         200 201 2.0
         200 205 1.0
         201 212 1.0
         202 203 1.5
         202 257 1.5
         203 204 1.0
         204 206 1.5
         205 208 2.0
         205 241 1.0
         206 258 1.5
         207 267 1.0
         208 209 1.0
         208 213 1.0
         209 212 2.0
         209 220 1.0
         210 215 1.0
         211 214 1.0
         211 255 1.0
         213 216 2.0
         213 246 1.0
         214 226 2.0
         214 231 1.0
         216 217 1.0
         216 221 1.0
         217 220 2.0
         217 228 1.0
         221 224 2.0
         221 250 1.0
         224 225 1.0
         224 229 1.0
         225 228 2.0
         225 236 1.0
         226 227 1.0
         227 230 1.0
         232 233 1.0
         233 256 1.0
         237 240 1.5
         238 239 1.0
         238 242 1.0
         239 241 2.0
         239 246 1.0
         240 254 1.0
         242 244 2.0
         243 256 1.5
         244 245 1.0
         244 247 1.0
         245 246 2.0
         245 250 1.0
         247 248 1.5
         248 249 1.0
         248 251 1.5
         249 250 2.0
         252 253 2.0
         254 255 1.5
         256 257 1.5
         257 258 1.0
         258 259 1.5
         268 269 1.5
         268 273 1.5
         269 270 1.5
         269 274 1.0
         270 271 1.5
         270 275 1.0
         271 272 1.5
         271 276 1.0
         272 273 1.5
         272 277 1.0
         273 278 1.0
    End
End
Constraints
    FixedRegion Region_1
End

Engine ADF
    Basis
        Type DZP
        Core Small
    End
    XC
        GGA BP86
        DISPERSION Grimme3
    End
    Solvation
        Surf Delley
        Solv name=Tetrahydrofuran cav0=0.0 cav1=0.0067639
        Charged method=CONJ
        C-Mat POT
        SCF VAR ALL 
        CSMRSP
    End
    NumericalQuality Good
EndEngine
