%chk=Pd_PMe3_PhBr_bis.chk %mem=12GB %nprocshared=8 #p b3lyp/gen scrf=(smd,solvent=1,4-dioxane) nosymm pop=full cphf=conver=7 empiricaldispersion=gd3 int=(acc2e=11,grid=ultrafine) pseudo=cards scf=maxcycles=1000 Title Card Required 0 1 C 2.48467200 4.32644400 4.04405800 C 2.76507600 3.02050800 3.55558100 C 3.21868800 2.82948400 2.23322900 C 3.31928800 3.92590300 1.38007100 C 2.91768100 5.20357700 1.78993800 C 2.48781300 5.39851800 3.11138800 H 2.34214200 4.51176000 5.10631000 H 2.76309200 2.17492500 4.23628000 H 3.47593100 1.83513700 1.88606800 H 2.94246700 6.03620500 1.09589900 H 2.23577200 6.40086300 3.44258400 Br 3.94186800 3.67115600 -0.41248700 Ni 0.78292400 3.87484800 3.14567100 C -3.18175400 3.08924000 2.46133000 C -2.66658300 2.58923800 1.32397200 H -4.19772400 3.13626900 2.81555400 H -3.14261800 2.11132100 0.48433700 C -2.21405400 4.21594200 4.47611400 C -0.35438100 2.38490600 0.38460300 C -0.87901700 3.43474700 2.55586600 N -2.10080200 3.60025200 3.19533900 N -1.28215100 2.80695700 1.38533500 F -1.03153100 1.86741600 -0.65498000 F 0.38982100 3.40369500 -0.06149100 F 0.47942000 1.43928100 0.84749800 F -3.50858100 4.26809100 4.83146500 F -1.72979800 5.46785200 4.47115900 F -1.54905300 3.52993400 5.42035100 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 **** N 0 S 6 1.00 19730.8006470 0.21887984991D-03 2957.8958745 0.16960708803D-02 673.22133595 0.87954603538D-02 190.68249494 0.35359382605D-01 62.295441898 0.11095789217 22.654161182 0.24982972552 S 2 1.00 8.9791477428 0.40623896148 3.6863002370 0.24338217176 S 1 1.00 0.84660076805 1.0000000 S 1 1.00 0.33647133771 1.0000000 S 1 1.00 0.13647653675 1.0000000 S 1 1.00 0.68441605847D-01 1.0000000 P 4 1.00 49.200380510 0.55552416751D-02 11.346790537 0.38052379723D-01 3.4273972411 0.14953671029 1.1785525134 0.34949305230 P 1 1.00 0.41642204972 .45843153697 P 1 1.00 0.14260826011 .24428771672 D 1 1.00 1.65400000 1.0000000 D 1 1.00 0.46900000 1.0000000 D 1 1.00 0.12829642058 1.0000000 F 1 1.00 1.09300000 1.0000000 **** F 0 S 6 1.00 35479.1004410 0.21545014888D-03 5318.4728983 0.16700686527D-02 1210.4810975 0.86733211476D-02 342.85518140 0.35049933175D-01 112.01943181 0.11165320133 40.714740248 0.25988506647 S 2 1.00 16.039678111 0.39422966880 6.5038186740 0.24998238551 S 1 1.00 1.5440477509 1.0000000 S 1 1.00 0.61223452862 1.0000000 S 1 1.00 0.24027979698 1.0000000 S 1 1.00 0.90918446478D-01 1.0000000 P 4 1.00 80.233900483 0.63685999134D-02 18.594010743 0.44303143530D-01 5.6867902653 0.16867248708 1.9511006294 0.36166346255 P 1 1.00 0.66970211298 .44202901491 P 1 1.00 0.21651300410 .24319875730 P 1 1.00 0.59613282472D-01 1.0000000 D 1 1.00 3.10700000 1.0000000 D 1 1.00 0.85500000 1.0000000 D 1 1.00 0.18608388111 1.0000000 F 1 1.00 1.91700000 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 ****