Task GeometryOptimization
System
    Atoms
        H -0.06710916544068 4.01650087689893 2.62079696876517 adf.R=1.30
        H 1.17069832361405 3.11840707651781 3.54564603473859 adf.R=1.30
        N 1.91355409921809 4.28806132672812 6.52933918256807 adf.R=1.83
        C 3.00402106560513 4.91297217376174 6.92140775439826 adf.R=2.00
        C 4.25004222466131 4.2934363344778 7.12469628030271 adf.R=2.00
        C 4.57056407133089 2.94107792422644 6.93006680457048 adf.R=2.00
        N 3.75289777455516 1.99178229843022 6.478285435078 adf.R=1.83
        Cu 1.9471733644855 2.3279801488157 6.084726473243 adf.R=1.883
        C 2.937339121472 6.42531532179697 7.1663170030817 adf.R=2.00
        F 2.03815070709165 6.7432205760391 8.14425101123306 adf.R=1.72
        C 6.01211905264464 2.54681589212071 7.28019663599127 adf.R=2.00
        C -1.61388892227671 5.10313557405355 7.23403829618086 adf.R=2.00
        F 2.54471439335549 7.08617182081132 6.03675506547655 adf.R=1.72
        F 4.13092211344887 6.96971544103467 7.54309058217142 adf.R=1.72
        H 5.05238281429181 4.9320388820495 7.47256292814667 adf.R=1.30
        F 6.69394217948868 2.08842447621207 6.18938630950726 adf.R=1.72
        F 6.04306105138013 1.55975765919054 8.223033267287359 adf.R=1.72
        F 6.74758351299555 3.58109687146797 7.78402712251388 adf.R=1.72
        C 4.17446050825389 0.64409872420208 6.25335178497256 adf.R=2.00
        C 4.69473603484485 0.29080737132563 4.99014230628979 adf.R=2.00
        C 3.9558035858752 -0.32116324326119 7.25717747697055 adf.R=2.00
        C 5.02810602447847 -1.04709814034895 4.76389489735826 adf.R=2.00
        C 4.77761474735856 1.32303464980958 3.88089796753832 adf.R=2.00
        C 4.30513875908996 -1.64706187219151 6.98755712225996 adf.R=2.00
        C 3.2580916380403 0.05538006785076 8.550837673364059 adf.R=2.00
        C 4.84784539717822 -2.01239652507966 5.75547547179053 adf.R=2.00
        H 5.43235566217807 -1.34434310788322 3.79499188100975 adf.R=1.30
        C 6.03253362094468 1.19171433029348 3.01060367538761 adf.R=2.00
        H 4.79889327610416 2.31957568074416 4.34883279218524 adf.R=1.30
        C 3.495322367504 1.24188870080937 3.03320429853578 adf.R=2.00
        H 4.14537371305879 -2.41061020091234 7.75093931774912 adf.R=1.30
        H 3.27928345008611 1.15391255232369 8.634813151568091 adf.R=1.30
        C 3.93601319699608 -0.52365115023513 9.798364497931759 adf.R=2.00
        C 1.78314944246545 -0.37651866473442 8.46117437169513 adf.R=2.00
        H -1.51280228249849 5.81586788826139 3.91060699030064 adf.R=1.30
        H 6.08457415493515 2.029838791542 2.29815949218743 adf.R=1.30
        H 6.02491792170173 0.25981808359103 2.42376911018872 adf.R=1.30
        H 6.9416009059283 1.20176208005847 3.63034821254389 adf.R=1.30
        H 3.46234375740527 2.04918489762006 2.28555198910843 adf.R=1.30
        H 2.6062867033279 1.33371923088472 3.67826639010153 adf.R=1.30
        H 3.43911571029431 0.27131922590669 2.51338851126548 adf.R=1.30
        H 3.8759114882665 -1.62320562025231 9.81760276007301 adf.R=1.30
        H 3.43874123550252 -0.14831983894211 10.70658481451868 adf.R=1.30
        H 4.99709801271781 -0.23651045818008 9.835647912142139 adf.R=1.30
        H 1.32181974044777 0.04045398266153 7.55138488781775 adf.R=1.30
        H 1.21310368106123 -0.02488290767144 9.33482158304793 adf.R=1.30
        H 1.70628629954906 -1.47489215222438 8.40631150369938 adf.R=1.30
        C 1.16931590815872 5.26868585366178 3.92226004749341 adf.R=2.00
        N 0.08941399220314 1.84209384303522 5.59977184984252 adf.R=1.83
        C 0.20449047889475 4.34155817853789 8.84080352939003 adf.R=2.00
        C 0.96591460076355 4.05269352385396 3.00365754725108 adf.R=2.00
        H 2.18742556172272 5.19868198269738 4.33542927997664 adf.R=1.30
        C 1.07481434205716 6.58237297753324 3.13243495038398 adf.R=2.00
        H 1.28269553331124 4.55229331430964 8.90673810856739 adf.R=1.30
        C 0.03598308326158 2.82129196840021 9.00196081906047 adf.R=2.00
        C -0.47896927993179 5.09817254950528 9.987086399693579 adf.R=2.00
        H -0.40719830712937 6.18612142044634 9.83653740887112 adf.R=1.30
        H 0.00484256228588 4.84390586442104 10.9428589922846 adf.R=1.30
        H -1.54372268068907 4.830658607693 10.07483403843592 adf.R=1.30
        H -1.01102837849281 2.5211882065491 8.832464612769879 adf.R=1.30
        H 0.33339048488503 2.50109311412484 10.01310671731982 adf.R=1.30
        H 0.67657735222917 2.28497223574341 8.28692510429706 adf.R=1.30
        H 1.87485619049855 6.62735972852317 2.37696345963325 adf.R=1.30
        H 1.17531682260944 7.44848788946657 3.80291039570368 adf.R=1.30
        H 0.11199295268261 6.6663679239648 2.60418423081523 adf.R=1.30
        H 1.65517030200411 4.09425635324989 2.14566801325566 adf.R=1.30
        C -0.27157727078996 4.79442515760436 7.46985657184383 adf.R=2.00
        C -2.06255929202643 5.46231575158034 5.96149071482559 adf.R=2.00
        C -1.15739708318706 5.53160662133191 4.90294922244341 adf.R=2.00
        H 5.12170707911389 -3.05208994033066 5.56377561908375 adf.R=1.30
        H -3.1177858977656 5.68970881508173 5.79690177157834 adf.R=1.30
        C 0.19716476178413 5.2350792688532 5.08912651000002 adf.R=2.00
        C 0.62879319961734 4.85491960378132 6.37970365869819 adf.R=2.00
        H -2.32899314215062 5.05638668701836 8.05675402187617 adf.R=1.30
        H -0.45180780681148 2.69615232806051 5.38581525412684 adf.R=1.30
        H -0.41567843921681 1.38288428775797 6.3708048728684 adf.R=1.30
        H -0.02050763132454 1.21856492017063 4.78854139997386 adf.R=1.30
    End
    BondOrders
         1 51 1.0
         2 51 1.0
         3 4 1.5
         3 73 1.0
         4 5 1.5
         4 9 1.0
         5 6 1.5
         5 15 1.0
         6 7 1.5
         6 11 1.0
         7 19 1.0
         8 3 1.0
         8 7 1.0
         8 49 1.0
         9 10 1.0
         9 13 1.0
         9 14 1.0
         11 16 1.0
         11 17 1.0
         11 18 1.0
         12 67 1.5
         12 68 1.5
         12 74 1.0
         19 20 1.5
         19 21 1.5
         20 22 1.5
         20 23 1.0
         21 24 1.5
         21 25 1.0
         22 26 1.5
         22 27 1.0
         23 28 1.0
         23 29 1.0
         23 30 1.0
         24 26 1.5
         24 31 1.0
         25 32 1.0
         25 33 1.0
         25 34 1.0
         26 70 1.0
         28 36 1.0
         28 37 1.0
         28 38 1.0
         30 39 1.0
         30 40 1.0
         30 41 1.0
         33 42 1.0
         33 43 1.0
         33 44 1.0
         34 45 1.0
         34 46 1.0
         34 47 1.0
         35 69 1.0
         48 51 1.0
         48 52 1.0
         48 53 1.0
         48 72 1.0
         49 75 1.0
         49 76 1.0
         49 77 1.0
         50 54 1.0
         50 55 1.0
         50 56 1.0
         50 67 1.0
         51 66 1.0
         53 63 1.0
         53 64 1.0
         53 65 1.0
         55 60 1.0
         55 61 1.0
         55 62 1.0
         56 57 1.0
         56 58 1.0
         56 59 1.0
         67 73 1.5
         68 69 1.5
         68 71 1.0
         69 72 1.5
         72 73 1.5
    End
End

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