%chk=Ni_PMe3_Ph_Br.chk %mem=16GB %nprocshared=6 #p b3lyp/gen scrf=(smd,solvent=1,4-dioxane) nosymm pop=full cphf=conver=7 empiricaldispersion=gd3 int=(acc2e=11,grid=ultrafine) pseudo=cards Title Card Required 0 1 C -0.64691600 2.26383800 0.00787300 C -0.61407800 2.98439400 -1.19817100 C -0.58302900 2.97175600 1.22036100 C -0.47490100 4.37601700 -1.19267600 H -0.68653100 2.45515700 -2.14631400 C -0.44296000 4.36314800 1.22587400 H -0.63282900 2.43279000 2.16453700 C -0.38981900 5.06671600 0.01930900 H -0.43624200 4.92025900 -2.13363200 H -0.37913500 4.89739600 2.17117300 H -0.28815000 6.14897500 0.02376900 P -2.49806100 0.19415000 -0.00145200 C -3.39887700 0.93963300 1.41199000 H -3.25793500 2.02325700 1.40859500 H -4.46808900 0.70787200 1.34793400 H -3.00245300 0.53814400 2.34993200 C -2.98302900 -1.57679100 0.04869700 H -4.07473500 -1.67947600 0.04592700 H -2.56423800 -2.09314400 -0.81933300 H -2.57408100 -2.04126200 0.95009700 C -3.35326900 0.85036500 -1.48598400 H -4.42205900 0.61074800 -1.44975800 H -3.22418200 1.93454300 -1.53344700 H -2.91666400 0.40590000 -2.38588200 Br 0.81130300 -1.51682400 -0.01231900 Ni -0.39628400 0.42555000 0.00258900 H 0 S 3 1.00 34.0613410 0.60251978D-02 5.1235746 0.45021094D-01 1.1646626 0.20189726 S 1 1.00 0.32723041 1.0000000 S 1 1.00 0.10307241 1.0000000 P 1 1.00 1.40700000 1.0000000 P 1 1.00 0.38800000 1.0000000 P 1 1.00 0.95774129632D-01 1.0000000 D 1 1.00 1.05700000 1.0000000 **** C 0 S 6 1.00 13575.3496820 0.22245814352D-03 2035.2333680 0.17232738252D-02 463.22562359 0.89255715314D-02 131.20019598 0.35727984502D-01 42.853015891 0.11076259931 15.584185766 0.24295627626 S 2 1.00 6.2067138508 0.41440263448 2.5764896527 0.23744968655 S 1 1.00 0.57696339419 1.0000000 S 1 1.00 0.22972831358 1.0000000 S 1 1.00 0.95164440028D-01 1.0000000 S 1 1.00 0.48475401370D-01 1.0000000 P 4 1.00 34.697232244 0.53333657805D-02 7.9582622826 0.35864109092D-01 2.3780826883 0.14215873329 0.81433208183 0.34270471845 P 1 1.00 0.28887547253 .46445822433 P 1 1.00 0.10056823671 .24955789874 D 1 1.00 1.09700000 1.0000000 D 1 1.00 0.31800000 1.0000000 D 1 1.00 0.90985336424D-01 1.0000000 F 1 1.00 0.76100000 1.0000000 **** P 0 S 7 1.00 52426.9992330 0.55207164100D-03 7863.2660552 0.42678595308D-02 1789.5227333 0.21931529186D-01 506.27300165 0.85667168373D-01 164.60698546 0.24840686605 58.391918722 0.46336753971 21.643663201 0.35350558156 S 3 1.00 99.013837620 0.21895679958D-01 30.550439817 0.95650470295D-01 5.4537087661 -0.29454270186 S 2 1.00 2.6503362563 1.3294381200 1.2726688867 0.66109396473 S 1 1.00 0.31645005203 1.0000000 S 1 1.00 0.11417466938 1.0000000 S 1 1.00 0.48831315225D-01 1.0000000 P 5 1.00 472.27219248 0.25710623052D-02 111.58882756 0.20250297999D-01 35.445936418 0.91580716787D-01 12.990776875 0.25749454014 5.0486221658 0.42862899758 P 1 1.00 1.9934049566 .34359817849 P 1 1.00 0.66527284430 1.0000000 P 1 1.00 0.25516832128 1.0000000 P 1 1.00 0.90357762251D-01 1.0000000 D 1 1.00 3.12000000 1.0000000 D 1 1.00 0.648000000 1.0000000 D 1 1.00 0.218000000 1.0000000 D 1 1.00 0.73569545334D-01 1.0000000 F 1 1.00 0.452000000 1.0000000 **** Ni 0 S 8 1.00 351535.7293500 0.22529386884D-03 52695.8092830 0.17468616223D-02 11992.4682930 0.90849992136D-02 3394.5776689 0.36940748447D-01 1105.3594585 0.12032819950 397.14677769 0.28596715057 154.27542974 0.40983020196 61.018723780 0.21620642851 S 4 1.00 384.45559739 -0.24651279268D-01 119.04879199 -0.11658505277 19.137012223 0.54864126676 8.1526718562 0.52640051122 S 2 1.00 12.579408642 -0.22797884293 2.0870866081 0.70703738215 S 1 1.00 0.86432568555 1.0000000 S 1 1.00 0.13283169217 1.0000000 S 1 1.00 0.46845327726D-01 1.0000000 P 6 1.00 1883.0907486 0.23748258443D-02 445.95155320 0.19289457172D-01 143.08430815 0.90718211507D-01 53.372920722 0.26181414117 21.321919357 0.42309149832 8.6643561994 0.24641686015 P 3 1.00 34.144255211 -0.29677129163D-01 4.7122455921 0.55616824096 1.8709231845 0.96357766460 P 1 1.00 0.70370016267 1.0000000 P 1 1.00 0.2646000 1.0000000 P 1 1.00 0.0995500 1.0000000 P 1 1.00 0.36887339850D-01 1.0000000 D 4 1.00 74.591603465 0.12077454672D-01 21.590632752 0.74637262154D-01 7.6246142580 0.23236775502 2.8632206762 0.39042651680 D 1 1.00 1.0311063388 .39509498921 D 1 1.00 0.33060760691 .21138769167 D 1 1.00 0.1060000 1.0000000 F 1 1.00 4.4460000 1.0000000 F 1 1.00 1.0870000 1.0000000 G 1 1.00 2.8720000 1.0000000 **** Br 0 S 8 1.00 565073.2525600 0.23660314690D-03 84701.7231790 0.18348332508D-02 19276.2719000 0.95465849860D-02 5456.4284576 0.38877142153D-01 1776.9503500 0.12718314231 639.19398276 0.30437662191 248.78823961 0.44490940497 98.678305494 0.24381643058 S 4 1.00 606.07824568 -0.26527158709D-01 188.45598484 -0.12484584809 31.497144506 0.56468683559 13.736008320 0.55555268564 S 2 1.00 21.203212766 -0.24940920493 3.7616420178 0.71213119743 S 1 1.00 1.7735933962 1.0000000 S 1 1.00 0.45197413664 1.0000000 S 1 1.00 0.16613377099 1.0000000 S 1 1.00 0.52769579657D-01 1.0000000 P 6 1.00 3019.6955723 0.24971049798D-02 715.35481126 0.20419267596D-01 229.98328751 0.96897148309D-01 86.167844615 0.28053901252 34.667870802 0.44606390473 14.113870307 0.24410073923 P 4 1.00 57.085653082 -0.21855950710D-01 8.8193845840 0.32707075320 3.9340302872 0.57855229520 1.7998830384 0.33570987698 P 1 1.00 0.66899410512 1.0000000 P 1 1.00 0.27136238231 1.0000000 P 1 1.00 0.10083790243 1.0000000 P 1 1.00 0.29005224647D-01 1.0000000 D 5 1.00 168.85370257 0.89663981988D-02 49.977949919 0.62062059316D-01 18.274913338 0.21474732384 7.2455694631 0.40335336746 2.8562315025 0.42208813080 D 1 1.00 1.0459621144 .17874813267 D 1 1.00 0.56865655 1.0000000 D 1 1.00 0.22031490 1.0000000 D 1 1.00 0.75865567476D-01 1.0000000 F 1 1.00 0.57083312 1.0000000 ****