%nprocshared=20 %mem=20000MB %chk=BL_c6_T #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 3 0 3 0 3 Ni-Ni4+2 0 -2.44583400 -1.12964400 -0.51254800 H C-C_R 0 -2.27194600 0.87314300 -0.45826600 H N-N_R 0 -1.92805900 1.74716000 0.51634200 H C-C_R 0 -2.65924400 3.00438200 -1.13360300 H C-C_R 0 -2.16677700 3.05750800 0.12277400 H H-H_ 0 -2.96672700 3.77947900 -1.81711400 H H-H_ 0 -1.95009000 3.89256200 0.76941200 H N-N_R 0 -2.69540100 1.66239000 -1.47754900 H C-C_R 0 -2.93596500 1.16634500 -2.81222600 H C-C_R 0 -1.88094800 1.22122600 -3.75072200 H C-C_R 0 -4.20080300 0.64222500 -3.14379800 H C-C_R 0 -2.12470600 0.72172000 -5.03408500 H C-C_R 0 -4.39212400 0.17199100 -4.44977800 H C-C_R 0 -3.36474500 0.20548200 -5.37919500 H H-H_ 0 -1.34353100 0.72127500 -5.78751900 H H-H_ 0 -5.35148800 -0.22721400 -4.76349300 H H-H_ 0 -3.53044800 -0.17574300 -6.38170500 H C-C_R 0 -1.25254700 1.45126800 1.76127400 H C-C_R 0 -1.98845200 1.47227800 2.96199400 H C-C_R 0 0.15496800 1.32503100 1.75314900 H C-C_R 0 -1.27841300 1.41455900 4.16711700 H C-C_R 0 0.81160500 1.26993700 2.98721300 H C-C_R 0 0.10410500 1.32112600 4.17856500 H H-H_ 0 -1.79423400 1.45648600 5.12115500 H H-H_ 0 1.89360000 1.20439600 3.04194100 H H-H_ 0 0.63588100 1.29181100 5.12430500 H C-C_3 0 -0.51074000 1.81122000 -3.42053200 L H-H_ 10 0.0000 C-C_3 0 -0.20485400 3.02161400 -4.31023200 L C-C_3 0 0.59854400 0.75882700 -3.53182700 L H-H_ 0 -0.47619800 2.18216700 -2.37913000 L H-H_ 0 -1.02393400 3.76876700 -4.23610300 L H-H_ 0 0.73588900 3.51114700 -3.97824700 L H-H_ 0 -0.08635400 2.72465200 -5.37377700 L H-H_ 0 0.40052000 -0.07920900 -2.83432600 L H-H_ 0 0.68136000 0.35924800 -4.56421300 L H-H_ 0 1.57700700 1.20407700 -3.25131900 L C-C_3 0 -3.50803500 1.58094500 2.97773300 L H-H_ 19 0.0000 C-C_3 0 -3.94349800 2.96841400 3.45882500 L C-C_3 0 -4.14422500 0.48623000 3.84624000 L H-H_ 0 -3.91566600 1.44636500 1.95392900 L H-H_ 0 -3.51064800 3.75565400 2.80620300 L H-H_ 0 -5.05008800 3.05879500 3.41623800 L H-H_ 0 -3.61383300 3.15255800 4.50386600 L H-H_ 0 -3.72819500 -0.50864500 3.58219400 L H-H_ 0 -3.96518700 0.66512300 4.92720000 L H-H_ 0 -5.24302400 0.46587400 3.68547200 L C-C_3 0 0.96436600 1.31218000 0.45911400 L H-H_ 20 0.0000 C-C_3 0 2.03214800 0.20838300 0.44621200 L C-C_3 0 1.60027100 2.68232400 0.21075900 L H-H_ 0 0.30602100 1.09806700 -0.40190500 L H-H_ 0 1.60858200 -0.74723100 0.81443500 L H-H_ 0 2.40206400 0.04863000 -0.58950000 L H-H_ 0 2.90290600 0.47426300 1.08208500 L H-H_ 0 0.81567000 3.46709200 0.16425800 L H-H_ 0 2.31436500 2.94188400 1.02162100 L H-H_ 0 2.14484400 2.68350900 -0.75791600 L C-C_3 0 -5.35005400 0.59944300 -2.14357700 L H-H_ 11 0.0000 C-C_3 0 -5.90863300 -0.82246500 -1.99464300 L C-C_3 0 -6.45697600 1.57642700 -2.55106800 L H-H_ 0 -5.00668600 0.91187100 -1.13561200 L H-H_ 0 -5.08889800 -1.53847300 -1.77338300 L H-H_ 0 -6.64160000 -0.85821100 -1.16077700 L H-H_ 0 -6.42949200 -1.15618600 -2.91642800 L H-H_ 0 -6.04676900 2.60627800 -2.62941400 L H-H_ 0 -6.90390700 1.29485000 -3.52833900 L H-H_ 0 -7.26126600 1.58455700 -1.78447300 L C-C_R 0 -3.62587000 -1.86580000 0.86271800 H C-C_R 0 -3.37176800 -3.04796000 1.57566200 H N-N_R 0 -4.80165800 -1.21812400 1.00837700 H C-C_R 0 -4.32814000 -3.55891100 2.44453700 H H-H_ 0 -2.42749900 -3.56611800 1.43000300 H C-C_R 0 -5.72891000 -1.72918400 1.82689700 H C-C_R 0 -5.54132000 -2.88749400 2.57222900 H H-H_ 0 -4.14027900 -4.47207100 3.00425400 H H-H_ 0 -6.66584100 -1.17795700 1.89633000 H H-H_ 0 -6.32499600 -3.25098600 3.23003900 H C-C_R 0 0.57157600 -3.34816700 -2.25545800 H C-C_R 0 -0.64486600 -2.61158600 -2.24814200 H C-C_R 0 -1.33123400 -2.32918200 -3.43745600 H C-C_R 0 -0.78496200 -2.76710000 -4.63201600 H C-C_R 0 0.42561300 -3.48898300 -4.65390700 H C-C_R 0 1.10058200 -3.78562700 -3.48115700 H C-C_R 0 0.97104500 -3.45488200 -0.88452600 H C-C_R 0 0.01074000 -2.79317300 -0.15811300 H H-H_ 0 -2.27107300 -1.77914100 -3.42446100 H H-H_ 0 -1.29983800 -2.55600100 -5.56589200 H H-H_ 0 0.82917200 -3.82320700 -5.60633400 H H-H_ 0 2.03112500 -4.34801600 -3.50980300 H H-H_ 0 1.84793900 -3.95402100 -0.49289000 H H-H_ 0 -0.04037400 -2.65034200 0.91540600 H N-N_R 0 -0.97345200 -2.26531500 -0.95471100 H 1 2 1.0 2 3 1.5 8 1.5 3 5 1.0 18 1.0 4 5 2.0 6 1.0 8 1.0 5 7 1.0 6 7 8 9 1.0 9 10 1.5 11 1.5 10 12 1.5 27 1.0 11 13 1.5 57 1.0 12 14 1.5 15 1.0 13 14 1.5 16 1.0 14 17 1.0 15 16 17 18 19 1.5 20 1.5 19 21 1.5 37 1.0 20 22 1.5 47 1.0 21 23 1.5 24 1.0 22 23 1.5 25 1.0 23 26 1.0 24 25 26 27 28 1.0 29 1.0 30 1.0 28 31 1.0 32 1.0 33 1.0 29 34 1.0 35 1.0 36 1.0 30 31 32 33 34 35 36 37 38 1.0 39 1.0 40 1.0 38 41 1.0 42 1.0 43 1.0 39 44 1.0 45 1.0 46 1.0 40 41 42 43 44 45 46 47 48 1.0 49 1.0 50 1.0 48 51 1.0 52 1.0 53 1.0 49 54 1.0 55 1.0 56 1.0 50 51 52 53 54 55 56 57 58 1.0 59 1.0 60 1.0 58 61 1.0 62 1.0 63 1.0 59 64 1.0 65 1.0 66 1.0 60 61 62 63 64 65 66 67 68 1.5 69 1.5 68 70 1.5 71 1.0 69 72 1.5 70 73 1.5 74 1.0 71 72 73 1.5 75 1.0 73 76 1.0 74 75 76 77 78 1.5 82 1.5 83 1.5 78 79 1.5 91 1.5 79 80 1.5 85 1.0 80 81 1.5 86 1.0 81 82 1.5 87 1.0 82 88 1.0 83 84 1.5 89 1.0 84 90 1.0 91 1.5 85 86 87 88 89 90 91 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 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