%nproc=8 %Mem=24000MB #p SCRF(SMD,Solvent=acetone) B3LYP/genecp EmpiricalDispersion=GD3 nosymm scf(maxcyc=400,XQC) Title Card Required 0 1 C 2.48655100 -2.22983100 0.87752900 C 4.69072800 -2.85689200 0.95347700 C 4.41957300 -2.20265300 2.11110300 H 5.59663100 -3.30870800 0.57960900 H 5.03972200 -1.96378700 2.96203900 N 3.08104000 -1.83033900 2.04635100 N 3.50728400 -2.86835500 0.21972500 C 2.41536300 -1.05392900 3.05802800 C 1.69705700 -1.72454900 4.06514700 C 2.49884200 0.34945600 2.98014200 C 1.04596900 -0.93844000 5.02694100 C 1.83318800 1.09186000 3.96546700 C 1.11537600 0.45510000 4.97997400 H 0.47041800 -1.42083200 5.81227300 H 1.86402100 2.17747200 3.93081100 H 0.60070600 1.04801500 5.73271700 C 3.41427500 -3.45135900 -1.09256300 C 3.24780600 -4.84702700 -1.19823700 C 3.54443600 -2.61042200 -2.21554500 C 3.24337300 -5.40336700 -2.48567300 C 3.52299400 -3.21468800 -3.48052800 C 3.38484600 -4.59645400 -3.61529900 H 3.12519200 -6.47636100 -2.60671700 H 3.60340400 -2.59758300 -4.37048500 H 3.37121700 -5.04458900 -4.60587600 C 3.22352500 1.05016500 1.83666300 H 3.77529700 0.29589300 1.26789300 C 1.56984300 -3.24299900 4.08695600 H 2.26936800 -3.65257100 3.35176700 C 3.10984900 -5.73447100 0.03411600 H 2.88275400 -5.08978400 0.88927400 C 3.65698000 -1.09566200 -2.08683400 H 3.82437800 -0.85216000 -1.03351100 C 4.24802700 2.08375700 2.33543500 H 3.76494100 2.90982600 2.87167500 H 4.98148300 1.62475800 3.01043800 H 4.79203100 2.51367300 1.48484900 C 2.20603100 1.68973400 0.87203800 H 1.48244700 0.94533800 0.52236900 H 1.64883200 2.49428300 1.37021400 H 2.72324400 2.12028200 0.00483200 C 2.33207000 -0.43018800 -2.50544300 H 2.09881300 -0.64392300 -3.55617700 H 1.50325500 -0.79830900 -1.88885200 H 2.39181100 0.65817700 -2.38113300 C 4.84273900 -0.52027100 -2.88056600 H 5.78618100 -0.99984500 -2.59142700 H 4.71295500 -0.64931200 -3.96197100 H 4.93434400 0.55537800 -2.68410400 C 4.43817300 -6.45851200 0.33101500 H 4.70505000 -7.13064100 -0.49488700 H 5.26034200 -5.74680100 0.46945800 H 4.35022100 -7.05940200 1.24517900 C 1.95996200 -6.74978200 -0.08932400 H 1.01294600 -6.25624400 -0.33234300 H 2.16106300 -7.50127500 -0.86228300 H 1.83122900 -7.28131300 0.86183700 C 1.93503100 -3.84665500 5.45437300 H 2.94586800 -3.55306300 5.76443700 H 1.23533000 -3.53042500 6.23761800 H 1.90129900 -4.94240900 5.40201800 C 0.15097000 -3.66226200 3.65637100 H -0.59638300 -3.30988700 4.37902600 H -0.09861800 -3.23991100 2.67646800 H 0.07623700 -4.75557800 3.59288800 Ni 0.66059000 -1.89381800 0.37331200 C -2.38610800 -3.89455200 -1.54412300 C -3.44568900 -4.45895400 -2.25650700 C -2.61988100 -2.82777600 -0.66214000 C -4.73775300 -3.93089700 -2.12701200 H -3.26123400 -5.29826100 -2.92347800 C -3.90882400 -2.28158400 -0.53983300 C -4.95916500 -2.83640500 -1.27778100 H -5.56335000 -4.36485600 -2.68574700 H -5.95983400 -2.42200400 -1.17635900 H -4.08383100 -1.45010700 0.13860300 N -1.53554700 -2.38457100 0.11515900 C -1.11761400 -1.05357200 0.00436100 C -1.41665600 -0.22279900 -1.22994600 H -1.59956300 -0.83181500 -2.11858100 H -2.30476900 0.40023300 -1.05764000 H -0.57266000 0.44766300 -1.42002900 O -0.59873500 -0.46404200 1.03242200 C -0.32228800 -3.84155700 -0.28436100 H 0.76954500 -3.80160600 -0.34920200 H -0.62704800 -4.43744400 0.57149000 C -0.92347000 -4.25047100 -1.61433300 H -0.79635900 -5.33804500 -1.72466900 C -0.18649400 -3.54979400 -2.77824500 H 0.88122300 -3.77389700 -2.67768200 H -0.28613700 -2.46539300 -2.64695100 C -0.65218900 -3.94802200 -4.18077100 H -0.50888500 -5.03136000 -4.31594900 H -1.72904000 -3.76063900 -4.28725200 C 0.09747800 -3.19078400 -5.28497400 H -0.06584900 -2.11020400 -5.15242500 H 1.17763400 -3.35468800 -5.16846400 C -0.32657100 -3.59559800 -6.70179900 H -0.16301600 -4.67636800 -6.83479600 H -1.40849500 -3.42965300 -6.82076500 C 0.42438800 -2.83435200 -7.80231400 H 1.50525800 -3.00184100 -7.68374800 H 0.26247100 -1.75440100 -7.66908900 C -0.00401800 -3.24416000 -9.21580400 H 0.54773800 -2.68473600 -9.98255200 H 0.17651800 -4.31396700 -9.38852200 H -1.07517600 -3.05790200 -9.37302200 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 -H -N -O 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