%nproc=8 %Mem=24000MB #p SCRF(SMD,Solvent=acetone) B3LYP/genecp EmpiricalDispersion=GD3 nosymm scf(maxcyc=400,XQC) Title Card Required 0 1 C 1.06572700 -4.34634900 0.54583800 C 1.87029800 -6.00250000 -0.79329300 C 2.88052000 -5.11749300 -0.60440600 H 1.81814500 -6.92054300 -1.35712400 H 3.90079300 -5.10389200 -0.95551600 N 2.37172500 -4.12069200 0.21863600 N 0.77372100 -5.52031700 -0.07839200 C 3.15681400 -3.06976200 0.81822300 C 3.81053900 -3.35681800 2.03424300 C 3.22627900 -1.81544100 0.17977200 C 4.58313300 -2.33565400 2.60322000 C 4.02167700 -0.83315000 0.78601400 C 4.69510700 -1.09157600 1.98071500 H 5.09147800 -2.50869400 3.54735000 H 4.10504000 0.14826800 0.33011400 H 5.29733400 -0.31095600 2.43940000 C -0.46432300 -6.25464200 0.00271800 C -0.66340200 -7.11527400 1.10239700 C -1.38893100 -6.12358500 -1.04902000 C -1.84610400 -7.86714300 1.11983300 C -2.55068200 -6.90697600 -0.98818000 C -2.77735900 -7.76844000 0.08407000 H -2.04578900 -8.53677600 1.95033300 H -3.28907700 -6.83526100 -1.78145200 H -3.68956000 -8.35921400 0.11986000 C 2.48126600 -1.54773000 -1.12175200 H 1.62810600 -2.23085100 -1.16043900 C 3.63625200 -4.69480800 2.74655000 C 0.38243000 -7.26314900 2.20475100 C -1.14836300 -5.18205300 -2.22214800 Ni 0.23575800 -2.87953200 1.55079400 C 0.13076000 -1.21058500 2.51139800 C 1.23753800 -0.97784700 3.34682100 C -0.51908600 -0.10348600 1.92845000 C 1.71184200 0.31678300 3.57511600 H 1.72788300 -1.82081100 3.82316700 C -0.05181500 1.19566600 2.16914200 C 1.05364200 1.40727600 2.99759100 H 2.58002100 0.47011500 4.21104200 H 1.40013700 2.42074400 3.18275500 H -0.55483000 2.03397100 1.69371200 N -1.63685300 -0.25918200 1.06728300 H -2.34349300 0.47625200 1.12042400 C -1.65629100 -1.05103300 -0.04142300 C -2.86704800 -0.90527700 -0.93068200 H -2.56618200 -1.04610300 -1.97174100 H -3.58308400 -1.69609200 -0.67551400 H -3.36384600 0.06197600 -0.81141500 O -0.75982900 -1.87171700 -0.30251900 I -4.10776700 2.54936800 1.54165300 H 0.94227100 -6.32481300 2.26706800 H -0.32806000 -4.50940300 -1.95436500 H 3.21548500 -5.41243600 2.03610500 C -1.04076700 -2.71470100 3.39010800 H -0.42337000 -2.80197400 4.27843300 C -1.22528300 -3.85140700 2.56862400 H -0.75807400 -4.78061800 2.88472000 C -2.46650100 -3.97391000 1.71689100 H -2.84801800 -2.97246600 1.48693100 H -2.22871600 -4.45390400 0.76582200 C -3.56429800 -4.79134200 2.42555100 H -3.16424300 -5.78228600 2.67941500 H -3.83019600 -4.30304300 3.37444900 C -4.81612200 -4.95363700 1.55493600 H -4.52185900 -5.37089900 0.58144100 H -5.24831800 -3.96213300 1.35168900 C -5.88118700 -5.85749200 2.18657200 H -5.43955200 -6.84540100 2.39000700 H -6.18133000 -5.44585000 3.16257000 C -7.12565600 -6.03486000 1.30689200 H -6.81953900 -6.43214700 0.32751100 H -7.57601300 -5.04987400 1.11418300 C -8.17350800 -6.96373600 1.92972600 H -9.05335500 -7.06997200 1.28195700 H -7.76018200 -7.96755700 2.09826800 H -8.51732200 -6.57914200 2.89963200 C 2.62765200 -4.55708100 3.90433400 H 2.47220000 -5.52774100 4.39138600 H 2.99548300 -3.85087700 4.65955200 H 1.65887600 -4.19612500 3.54075200 C 4.96756900 -5.28181400 3.24481400 H 5.41229100 -4.67104100 4.03949900 H 4.80009400 -6.28566600 3.65451500 H 5.69741600 -5.36322800 2.42999600 C 3.38754800 -1.84681800 -2.33233000 H 4.25600800 -1.17497100 -2.34449000 H 3.75767200 -2.87858800 -2.30963900 H 2.83377000 -1.70436100 -3.26924900 C 1.90972600 -0.12348900 -1.20016300 H 2.69932300 0.63237200 -1.29360300 H 1.26193700 -0.03450100 -2.08052800 H 1.30999200 0.11067400 -0.31473700 C -0.72144900 -5.97414500 -3.47306100 H -1.51838400 -6.65972600 -3.78904200 H -0.51099600 -5.29034200 -4.30540300 H 0.18066300 -6.56731300 -3.28138000 C -2.37462300 -4.30273600 -2.52178800 H -2.11867300 -3.55571100 -3.28291600 H -3.21492400 -4.89423100 -2.90547300 H -2.70824400 -3.77209700 -1.62511400 C 1.38819200 -8.37893300 1.85236400 H 2.16845700 -8.44254900 2.62153200 H 0.88040700 -9.35069400 1.79798200 H 1.87623400 -8.19613500 0.88907800 C -0.22344400 -7.52406500 3.59377700 H -0.98958100 -6.78417800 3.85157500 H -0.67955000 -8.51918600 3.66026000 H 0.56557800 -7.47522100 4.35370400 H -1.84325800 -1.98409500 3.44628800 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** **** I 0 S 2 1.00 0.7242000 -2.9731048 0.4653000 3.4827643 S 1 1.00 0.1336000 1.0000000 P 2 1.00 1.2900000 -0.2092377 0.3180000 1.1035347 P 1 1.00 0.1053000 1.0000000 P 1 1.00 0.0308000 1.0000000 D 1 1.00 0.2940000 1.0000000 **** 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 I 0 I-ECP 3 46 f-ul potential 5 0 1.0715702 -0.0747621 1 44.1936028 -30.0811224 2 12.9367609 -75.3722721 2 3.1956412 -22.0563758 2 0.8589806 -1.6979585 s-ul potential 5 0 127.9202670 2.9380036 1 78.6211465 41.2471267 2 36.5146237 287.8680095 2 9.9065681 114.3758506 2 1.9420086 37.6547714 p-ul potential 5 0 13.0035304 2.2222630 1 76.0331404 39.4090831 2 24.1961684 177.4075002 2 6.4053433 77.9889462 2 1.5851786 25.7547641 d-ul potential 5 0 40.4278108 7.0524360 1 28.9084375 33.3041635 2 15.6268936 186.9453875 2 4.1442856 71.9688361 2 0.9377235 9.3630657