%nprocshared=8 %mem=8000MB %chk=BL_1sty_real_2 #p SCRF(SMD,Solvent=1,4-Dioxane) oniom(wB97xD/genecp:uff) nosymm # scf(maxcyc=400,XQC) gfinput gfprint pop=full geom=(connectivity) opt freq 0 1 0 1 0 1 Ni-Ni4+2 0 -1.84239200 -0.94286700 -0.39955400 H C-C_R 0 -0.46434200 -2.31508900 0.22112300 H H-H_ 0 -0.20455000 -2.99352900 -0.58995600 H C-C_3 0 0.02717400 -1.00280500 0.18403800 H H-H_ 0 0.69206000 -0.69413700 -0.61826100 H H-H_ 0 0.14525000 -0.45766800 1.11497600 H C-C_R 0 -2.01469800 0.98952500 -0.44345700 H N-N_R 0 -1.85792000 1.94321000 0.52430100 H C-C_R 0 -2.43244400 3.08457500 -1.25616600 H C-C_R 0 -2.12902000 3.22151100 0.04781900 H H-H_ 0 -2.67846100 3.81364100 -2.01099700 H H-H_ 0 -2.08512900 4.09053900 0.68426900 H N-N_R 0 -2.36406000 1.72636000 -1.54049600 H C-C_R 0 -0.87594300 -2.97228800 1.48073400 H C-C_R 0 -0.92827900 -4.36940600 1.56282300 H C-C_R 0 -1.23087200 -2.23994200 2.62399900 H C-C_R 0 -1.32924000 -5.01208400 2.73099700 H H-H_ 0 -0.64305700 -4.96147300 0.69612300 H C-C_R 0 -1.63579700 -2.87767000 3.78890400 H H-H_ 0 -1.20599700 -1.15494000 2.59687600 H C-C_R 0 -1.69124900 -4.26967300 3.85100400 H H-H_ 0 -1.35868100 -6.09817900 2.76410100 H H-H_ 0 -1.91251400 -2.28067400 4.65447500 H H-H_ 0 -2.00899500 -4.76795800 4.76252000 H C-C_R 0 -2.54580200 1.25294200 -2.89392800 H C-C_R 0 -1.41017300 1.05309900 -3.70635400 H C-C_R 0 -3.85162700 1.15598300 -3.42027700 H C-C_R 0 -1.61212000 0.74800900 -5.05739900 H C-C_R 0 -3.99420900 0.87237800 -4.78212600 H C-C_R 0 -2.88788100 0.66231700 -5.58997200 H H-H_ 0 -0.77047500 0.59421100 -5.72602400 H H-H_ 0 -4.97688200 0.81110600 -5.23956400 H H-H_ 0 -3.02180200 0.44156200 -6.64431200 H C-C_R 0 -1.37960900 1.73019900 1.86776300 H C-C_R 0 -2.29425800 1.38308300 2.88174000 H C-C_R 0 -0.01710900 1.98588900 2.15768000 H C-C_R 0 -1.80982800 1.24962400 4.18990400 H C-C_R 0 0.40798400 1.84899100 3.48303000 H C-C_R 0 -0.47343300 1.46518800 4.48294000 H H-H_ 0 -2.47518600 0.99458400 5.00895300 H H-H_ 0 1.43684100 2.05055300 3.76378400 H H-H_ 0 -0.11895800 1.35937600 5.50337400 H C-C_3 0 0.01220600 1.20884400 -3.17710100 L H-H_ 26 0.0000 C-C_3 0 0.68457000 2.44265100 -3.78712100 L C-C_3 0 0.85116200 -0.05096800 -3.42997800 L H-H_ 0 0.01111100 1.36511800 -2.08248000 L H-H_ 0 0.07806600 3.34976900 -3.57685200 L H-H_ 0 1.69030000 2.59201000 -3.33879000 L H-H_ 0 0.80052900 2.33715300 -4.88683200 L H-H_ 0 0.32433700 -0.94892600 -3.04503600 L H-H_ 0 1.05537800 -0.19732600 -4.51132000 L H-H_ 0 1.82743100 0.03018000 -2.90583200 L C-C_3 0 -3.78707200 1.23606200 2.60860900 L H-H_ 35 0.0000 C-C_3 0 -4.56206300 2.40000000 3.23369400 L C-C_3 0 -4.33042900 -0.10717500 3.11307200 L H-H_ 0 -3.99123700 1.26961100 1.51945300 L H-H_ 0 -4.17735900 3.36750400 2.84530500 L H-H_ 0 -5.63921100 2.32955300 2.97008000 L H-H_ 0 -4.46889200 2.39764300 4.34084000 L H-H_ 0 -3.73731900 -0.94311800 2.69213600 L H-H_ 0 -4.30333000 -0.17296400 4.22052800 L H-H_ 0 -5.38636800 -0.23405700 2.79289400 L C-C_3 0 0.96317500 2.48183600 1.09423000 L H-H_ 36 0.0000 C-C_3 0 2.30201500 1.72454300 1.11448600 L C-C_3 0 1.20987100 3.98515300 1.26045000 L H-H_ 0 0.53910200 2.32915000 0.08173300 L H-H_ 0 2.88199300 1.96063300 0.19638300 L H-H_ 0 2.92203700 2.01216600 1.98960900 L H-H_ 0 2.14839400 0.62856600 1.14320600 L H-H_ 0 1.69231100 4.20414700 2.23721600 L H-H_ 0 1.86845800 4.35898800 0.44722900 L H-H_ 0 0.25321300 4.54483000 1.20818100 L C-C_3 0 -5.09175700 1.37763600 -2.56085000 L H-H_ 27 0.0000 C-C_3 0 -6.11655000 0.24317800 -2.72620000 L C-C_3 0 -5.73872700 2.72790900 -2.88610300 L H-H_ 0 -4.81401100 1.39943200 -1.48698500 L H-H_ 0 -5.62176700 -0.74880200 -2.68512800 L H-H_ 0 -6.87182100 0.29110600 -1.91270400 L H-H_ 0 -6.65563500 0.31910400 -3.69412200 L H-H_ 0 -5.01456300 3.55351800 -2.72574100 L H-H_ 0 -6.08553000 2.76218300 -3.94114800 L H-H_ 0 -6.61057400 2.90431700 -2.22016400 L C-C_3 0 -2.93187300 -2.44631100 -1.20005000 H C-C_R 0 -3.22749600 -3.70128500 -0.56973700 H N-N_R 0 -3.67487200 -1.33912700 -1.00229600 H Cl-Cl 0 -2.21171800 -2.60191500 -2.86679800 H C-C_R 0 -4.22502800 -3.73992600 0.35362900 H H-H_ 0 -2.63264900 -4.57330000 -0.81253500 H C-C_R 0 -4.63866200 -1.40970200 -0.03013500 H C-C_R 0 -4.96337400 -2.55628500 0.63435800 H H-H_ 0 -4.45079000 -4.66458500 0.87578300 H H-H_ 0 -5.17979600 -0.48350900 0.14284400 H H-H_ 0 -5.78082200 -2.56505700 1.34699200 H 1 2 3 1.0 4 2.0 14 1.0 3 4 5 1.0 6 1.0 5 6 7 8 1.5 13 1.5 8 10 1.0 34 1.0 9 10 2.0 11 1.0 13 1.0 10 12 1.0 11 12 13 25 1.0 14 15 1.5 16 1.5 15 17 1.5 18 1.0 16 19 1.5 20 1.0 17 21 1.5 22 1.0 18 19 21 1.5 23 1.0 20 21 24 1.0 22 23 24 25 26 1.5 27 1.5 26 28 1.5 43 1.0 27 29 1.5 73 1.0 28 30 1.5 31 1.0 29 30 1.5 32 1.0 30 33 1.0 31 32 33 34 35 1.5 36 1.5 35 37 1.5 53 1.0 36 38 1.5 63 1.0 37 39 1.5 40 1.0 38 39 1.5 41 1.0 39 42 1.0 40 41 42 43 44 1.0 45 1.0 46 1.0 44 47 1.0 48 1.0 49 1.0 45 50 1.0 51 1.0 52 1.0 46 47 48 49 50 51 52 53 54 1.0 55 1.0 56 1.0 54 57 1.0 58 1.0 59 1.0 55 60 1.0 61 1.0 62 1.0 56 57 58 59 60 61 62 63 64 1.0 65 1.0 66 1.0 64 67 1.0 68 1.0 69 1.0 65 70 1.0 71 1.0 72 1.0 66 67 68 69 70 71 72 73 74 1.0 75 1.0 76 1.0 74 77 1.0 78 1.0 79 1.0 75 80 1.0 81 1.0 82 1.0 76 77 78 79 80 81 82 83 84 1.5 85 1.5 84 87 1.5 88 1.0 85 89 1.5 86 87 90 1.5 91 1.0 88 89 90 1.5 92 1.0 90 93 1.0 91 92 93 Ni 0 S 1 1.00 7.6200000 1.0000000 S 1 1.00 2.2940000 1.0000000 S 1 1.00 0.8760000 1.0000000 S 1 1.00 0.1153000 1.0000000 S 1 1.00 0.0396000 1.0000000 P 1 1.00 23.6600000 1.0000000 P 1 1.00 2.8930000 1.0000000 P 1 1.00 0.9435000 1.0000000 P 1 1.00 0.0840000 1.0000000 P 1 1.00 0.0240000 1.0000000 D 3 1.00 42.7200000 0.0372699 11.7600000 0.1956103 3.8170000 0.4561273 D 1 1.00 1.1690000 1.0000000 D 1 1.00 0.2836000 1.0000000 F 1 1.00 3.1300000 1.0000000 **** C N H Cl 0 6-311+G** **** NI 0 NI-ECP 2 10 d-ul potential 3 1 469.9324331 -10.0000000 2 85.4236411 -69.4084805 2 21.2674984 -12.0951020 s-ul potential 4 0 162.1686097 3.0000000 1 176.5333232 22.0253618 2 68.9562010 443.0181088 2 13.5792838 145.5696411 p-ul potential 4 0 69.0181506 5.0000000 1 275.5955596 4.9882824 2 47.1315453 256.6945853 2 12.9874075 78.4754450