Gaussian 16 22-Mar-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 87 87 (5D, 7F) def2TZVP RwB97XD def2TZVP SP #p nosymm gfinput gfprint scf(maxcyc=200,xqc) wb97xd/def2tzvp guess=read geom=checkpoint sp scrf(smd,solvent=1,4-dioxane) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 679.9962830000001 AuxInfo=1/0/N:1;2;3;4;7;8;9;10;12;13;18;19;20;21;23;25;29;30;31;32;34;36;41;45;50;53;55;60;65;66;67;68;70;72;80;84;64;49;54;59;76;78;79;17;40;77;5;6;11;14;15;16;22;24;26;27;28;33;35;37;38;39;42;43;44;46;47;48;51;52;56;57;58;61;62;63;69;71;73;74;75;81;82;83;85;86;87/rA:87nC0C0C0C0H0H0C0C0C0C0H0C0C0H0H0H0P0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0P0C0H0H0H0C0H0H0H0O0C0H0H0C0O0C0H0H0H0O0C0H0H0H0NiC0C0C0C0H0C0H0C0H0H0H0O0P0O0O0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2937,.8831,1.3242;-3.0443,.0166,-1.1745;-3.4749,-1.2473,-.4237;-3.9132,-.8798,.9982;-4.3403,-1.6871,-.9431;-2.6519,-1.9748,-.3797;-.8969,2.1172,-1.0151;-1.7311,3.0714,-1.6139;.4964,2.3279,-.989;-1.1879,4.2262,-2.1705;-2.806,2.8871,-1.663;1.0289,3.4877,-1.5629;.1909,4.4364,-2.1429;-1.8444,4.9608,-2.6419;2.1117,3.6356,-1.5796;.6176,5.3362,-2.5913;1.5447,.9939,-.2553;3.0467,1.0863,-1.2845;2.9054,.7949,-2.6467;4.3142,1.3657,-.7676;4.0162,.7993,-3.4827;1.9216,.5434,-3.0512;5.4272,1.3624,-1.6072;4.4379,1.578,.2964;5.2798,1.0807,-2.9637;3.8982,.5613,-4.5416;6.4159,1.5768,-1.1957;6.1537,1.0737,-3.6189;2.0609,1.6474,1.3769;2.2737,.7095,2.3947;2.2401,3.0087,1.6491;2.6747,1.1291,3.6623;2.094,-.3518,2.2013;2.63,3.4253,2.9205;2.0659,3.7545,.8711;2.8512,2.486,3.9279;2.8396,.3883,4.4476;2.7606,4.4901,3.1255;3.157,2.8148,4.9237;-1.449,.5158,-.3255;-2.8308,-.2255,-2.6553;-3.7728,-.566,-3.1105;-2.5096,.6942,-3.1653;-2.0611,-.997,-2.8014;-1.2913,1.3258,2.3688;-.4951,.5783,2.4777;-.8285,2.283,2.0866;-1.7995,1.4469,3.3372;-2.8428,-.3519,1.7624;-3.432,1.8837,1.1368;-3.8646,2.1066,2.1244;-3.0685,2.8247,.7015;-4.532,1.2644,.2661;-4.0567,1.0108,-1.0449;-5.7443,2.1535,.1162;-5.4606,3.1037,-.3563;-6.4845,1.6437,-.5141;-6.1857,2.3533,1.1012;-4.9514,.0745,.8904;-4.4359,-2.0645,1.7734;-5.2994,-2.503,1.2567;-3.6384,-2.8142,1.8636;-4.7425,-1.7334,2.7744;.3141,-.8181,-.1921;1.8098,-2.1613,-.3966;3.1959,-2.0173,-.0697;1.5159,-2.4859,-1.7618;4.1804,-2.1663,-1.0283;3.4798,-1.7801,.959;2.5303,-2.6245,-2.7065;.4813,-2.693,-2.0509;3.8722,-2.4741,-2.3628;5.2248,-2.029,-.7334;2.2564,-2.8701,-3.7372;4.6614,-2.587,-3.1077;-.6912,-2.424,.3112;.5887,-3.0541,.9362;.9915,-2.2732,2.3192;.09,-4.4532,1.6965;-.5207,-5.4602,.9247;.1574,-5.8456,.1429;-.7774,-6.2898,1.5979;-1.443,-5.0978,.4404;.0155,-2.1008,3.3336;-.1508,-3.0431,3.8766;.4012,-1.3403,4.0274;-.9382,-1.7491,2.9073; g16 Output=NiOPOMe2_PAdDP_i2_02_opt_r_s4_r_132ts_bb.log nprocshared=20 mem=80GB oldchk=NiOPOMe2_PAdDP_i2_02_opt_r_s4_r_132ts chk=NiOPOMe2_PAdDP_i2_02_opt_r_s4_r_132ts_bb #p nosymm gfinput gfprint scf(maxcyc=200,xqc) wb97xd/def2tzvp guess=re 1/29=2,38=1,172=1/1 2/12=2,15=1,40=1/2 3/5=44,7=101,11=2,14=-4,24=110,25=1,30=1,70=32201,72=31,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,7=200,8=3,13=1,38=6,53=31/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 [Ni(Ph)(OP(OMe)2)(PAd-DalPhos)] isomer 2 - Ph trans to PCg scan 3 - 13 Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 12 12 12 12 1 1 12 12 12 12 1 12 12 1 1 1 31 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 31 12 1 1 1 12 1 1 1 16 12 1 1 12 16 12 1 1 1 16 12 1 1 1 58 12 12 12 12 1 12 1 12 1 1 1 16 31 16 16 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 30.9737634 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 30.9737634 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 57.9353471 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 30.9737634 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 0 0 0 1 0 0 1 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 1 0 1 1 1 0 1 1 1 0 0 1 1 0 0 0 1 1 1 0 0 1 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 1 0 0 0 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 12.9400000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 12.9400000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 25.4800000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 12.9400000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /opt/software/gaussian/g16/l101.exe) 0.10000e-02 0.10000e-05 F 87 1.00e+00 60 T IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Grimme-D2 -0.1105429533 PCM SMD-Coulomb. Total charges None On-the-fly selection 1,4-Dioxane 2.209900 2.023222 0.0885246 0.0650132 0.0541910 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1832 1832 1832 1832 1832 MxSgAt= 87 MxSgA2= 87. 1 Closed 1 1 1 -4379.50089673785 -4379.75326644360 -0.252369705753 -4380.53147692490 -0.778210481298 -4380.53155869764 -0.000081772747 -4380.53525269581 -0.003693998167 -4380.53548195928 -0.000229263471 -4380.53550648900 -0.000024529721 -4380.53550904063 -0.000002551629 -4380.53550976796 -0.000000727325 -4380.53550994400 -0.000000176044 -4380.53551001987 -0.000000075865 -4380.53551005384 -0.000000033975 -4380.53551006294 -0.000000009100 -4380.53551006528 -0.000000002339 -4380.53551006611 -0.000000000824 -4380.53551006597 0.000000000131 -4380.53551006608 -0.000000000109 -4380.53551006625 -0.000000000167 -4380.53551007 18 4.366410153211e+03 -2.717617023177e+04 1.001476044119e+04 Using DIIS extrapolation, IDIIS= 1040. NGot= 10737418240 LenX= 10729868610 LenY= 10726118578 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT107349.400S 2024-03-23T00:43:35.000 -31.28776 -31.28043 -31.26346 -19.26562 -19.26206 -19.25859 -19.25468 -19.24736 -19.21029 -10.39423 -10.39007 -10.35718 -10.35698 -10.31756 -10.31676 -10.31426 -10.31342 -10.30498 -10.30469 -10.30432 -10.30402 -10.30350 -10.30032 -10.30000 -10.29821 -10.29791 -10.29641 -10.29432 -10.29346 -10.29188 -10.29066 -10.28978 -10.28832 -10.28735 -10.28677 -10.27867 -10.27724 -10.27591 -10.27581 -10.26970 -10.26339 -10.26177 -10.25286 -10.25000 -10.24313 -6.71559 -6.68608 -6.67459 -4.86411 -4.86313 -4.85998 -4.83328 -4.83284 -4.82931 -4.82171 -4.82077 -4.81772 -4.06692 -2.66505 -2.65442 -2.62440 -1.20787 -1.15130 -1.14834 -1.10926 -1.10396 -1.04970 -0.97648 -0.96538 -0.95780 -0.93784 -0.92149 -0.90120 -0.88339 -0.86216 -0.85493 -0.85127 -0.84775 -0.84599 -0.84387 -0.84064 -0.81814 -0.81322 -0.80278 -0.79635 -0.79142 -0.76614 -0.76082 -0.75537 -0.71560 -0.71211 -0.70665 -0.70318 -0.69958 -0.69180 -0.68742 -0.68290 -0.67542 -0.66512 -0.65659 -0.64126 -0.62054 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0.17537 0.17852 0.18021 0.18291 0.18648 0.18770 0.18841 0.19075 0.19424 0.19576 0.19806 0.19934 0.20038 0.20192 0.20428 0.20633 0.20667 0.20965 0.21158 0.21361 0.21638 0.21839 0.22202 0.22417 0.22632 0.22979 0.23061 0.23272 0.23732 0.24035 0.24106 0.24177 0.24246 0.24783 0.25143 0.25494 0.25862 0.26141 0.26266 0.26733 0.26845 0.27054 0.27263 0.27375 0.27719 0.27913 0.28224 0.28543 0.28602 0.28709 0.28847 0.28918 0.29374 0.29657 0.29866 0.29892 0.30009 0.30301 0.30692 0.31130 0.31223 0.31328 0.31432 0.31802 0.31993 0.32168 0.32414 0.32542 0.32665 0.32989 0.33043 0.33389 0.33620 0.34009 0.34321 0.34759 0.34887 0.35055 0.35257 0.35402 0.35557 0.35990 0.36179 0.36284 0.36562 0.36949 0.36980 0.37292 0.37676 0.37788 0.38273 0.38336 0.38634 0.38850 0.39137 0.39430 0.39633 0.39988 0.40188 0.40428 0.40740 0.41276 0.41451 0.41544 0.41678 0.42115 0.42249 0.42910 0.43158 0.43250 0.43421 0.43647 0.43781 0.44054 0.44137 0.44257 0.44963 0.45242 0.45600 0.45769 0.45992 0.46058 0.46204 0.46767 0.46895 0.47012 0.47241 0.47533 0.47782 0.48049 0.48131 0.48211 0.48329 0.48593 0.48938 0.49048 0.49319 0.49389 0.49530 0.49654 0.49859 0.49987 0.50234 0.50426 0.50583 0.50893 0.51144 0.51305 0.51362 0.51490 0.51596 0.51779 0.52112 0.52222 0.52258 0.52421 0.52646 0.52871 0.53005 0.53074 0.53394 0.53580 0.53899 0.53960 0.54125 0.54215 0.54578 0.54791 0.54938 0.55037 0.55347 0.55533 0.55881 0.56069 0.56206 0.56490 0.56544 0.56848 0.56995 0.57063 0.57389 0.57616 0.57816 0.58004 0.58312 0.58350 0.58607 0.58824 0.59162 0.59199 0.59526 0.59686 0.60120 0.60483 0.60575 0.60791 0.61136 0.61301 0.61468 0.61707 0.61904 0.62126 0.62281 0.62508 0.63019 0.63337 0.63766 0.64155 0.64316 0.64426 0.64861 0.65023 0.65316 0.65823 0.66053 0.66300 0.66813 0.67019 0.67423 0.67622 0.67991 0.68269 0.68643 0.69004 0.69188 0.69408 0.70221 0.70329 0.70418 0.70840 0.71039 0.71227 0.71324 0.72158 0.72331 0.72704 0.72891 0.73303 0.73494 0.74157 0.74468 0.74688 0.74935 0.75149 0.75613 0.76064 0.76253 0.76582 0.76727 0.76832 0.77198 0.77648 0.78130 0.78261 0.78422 0.78705 0.78835 0.79102 0.79711 0.79845 0.80492 0.80568 0.80823 0.81072 0.81412 0.81496 0.82052 0.82192 0.82379 0.82763 0.83114 0.83704 0.83892 0.83992 0.84145 0.84427 0.84636 0.85202 0.85288 0.85649 0.86025 0.86442 0.86613 0.86802 0.87180 0.87390 0.87700 0.88052 0.88744 0.89014 0.89193 0.89226 0.89641 0.89735 0.90061 0.90507 0.90594 0.91028 0.91206 0.91309 0.91788 0.92313 0.92824 0.93037 0.93204 0.93291 0.93560 0.93920 0.94309 0.94425 0.94723 0.94854 0.95142 0.95336 0.95896 0.96093 0.96498 0.97071 0.97131 0.97419 0.97471 0.97789 0.98112 0.98387 0.98700 0.98748 0.99103 0.99926 1.00017 1.00297 1.00640 1.00823 1.01094 1.01573 1.01736 1.02075 1.02616 1.02982 1.03107 1.03390 1.03762 1.03949 1.04399 1.04535 1.05064 1.05636 1.05794 1.06155 1.06535 1.06935 1.07251 1.07692 1.07985 1.08208 1.08624 1.08747 1.09395 1.09451 1.09764 1.10256 1.10805 1.10967 1.11362 1.11756 1.11867 1.12359 1.13081 1.13454 1.13639 1.13961 1.14294 1.14758 1.15058 1.15610 1.16084 1.16456 1.16700 1.17172 1.17605 1.17753 1.18189 1.18624 1.18956 1.19098 1.19650 1.19994 1.20092 1.20508 1.20562 1.21069 1.21568 1.22175 1.22673 1.22968 1.23126 1.23560 1.23971 1.24860 1.25081 1.25318 1.25403 1.26220 1.26365 1.26901 1.27465 1.27598 1.27872 1.28845 1.28941 1.29056 1.29346 1.29769 1.30150 1.30297 1.30739 1.31444 1.31500 1.31836 1.32247 1.32361 1.32611 1.33020 1.33643 1.33886 1.34411 1.34621 1.34992 1.35177 1.35418 1.35785 1.35967 1.36368 1.36994 1.37336 1.37455 1.37855 1.38476 1.38728 1.39270 1.39546 1.39717 1.39934 1.40225 1.40585 1.40851 1.41345 1.41517 1.41954 1.42373 1.42580 1.42822 1.43757 1.44045 1.44255 1.44899 1.45429 1.45601 1.46028 1.46050 1.46362 1.46612 1.47430 1.47880 1.48139 1.48520 1.48731 1.49231 1.49439 1.49497 1.49757 1.50073 1.50398 1.51331 1.51581 1.51847 1.51950 1.52840 1.53199 1.53380 1.53950 1.54018 1.54339 1.54820 1.55347 1.55457 1.55879 1.56306 1.56681 1.57029 1.57572 1.58083 1.58299 1.58670 1.59039 1.59205 1.59564 1.60172 1.60604 1.60786 1.61027 1.61262 1.61392 1.61542 1.61583 1.62595 1.62845 1.63018 1.63251 1.63870 1.64055 1.64525 1.64669 1.64955 1.65102 1.65618 1.66069 1.66296 1.66346 1.66971 1.67139 1.67308 1.67750 1.68149 1.68306 1.68768 1.69078 1.69196 1.69634 1.69775 1.70444 1.70597 1.70996 1.71217 1.71268 1.71426 1.71897 1.72074 1.72556 1.72646 1.72986 1.73438 1.73709 1.73836 1.74239 1.74560 1.74876 1.75046 1.75517 1.75639 1.76067 1.76163 1.76448 1.76873 1.77242 1.77491 1.77805 1.77931 1.78434 1.78582 1.78958 1.79535 1.79579 1.80001 1.80266 1.80602 1.80762 1.80985 1.81308 1.81681 1.82366 1.82511 1.82671 1.82938 1.83408 1.83855 1.84121 1.84259 1.84541 1.85117 1.85815 1.86031 1.86274 1.86515 1.87391 1.87570 1.87681 1.87845 1.87859 1.88678 1.89198 1.89679 1.89906 1.90156 1.90775 1.91096 1.91260 1.91819 1.92181 1.92906 1.93122 1.93581 1.93835 1.94334 1.94805 1.94962 1.95010 1.95751 1.95932 1.96284 1.96751 1.97203 1.97357 1.98156 1.98879 1.99004 1.99523 1.99976 2.00259 2.00620 2.00803 2.01380 2.01962 2.02413 2.02458 2.02914 2.03698 2.04182 2.04349 2.04708 2.05382 2.05874 2.06260 2.06686 2.07326 2.07794 2.07964 2.08942 2.09341 2.09373 2.09742 2.10143 2.10919 2.11371 2.11589 2.11666 2.12076 2.12419 2.12587 2.13423 2.13658 2.14031 2.14451 2.14821 2.15560 2.15848 2.16335 2.16756 2.16920 2.17302 2.18117 2.18414 2.18833 2.18856 2.19232 2.19416 2.19479 2.19725 2.20033 2.20396 2.20668 2.20976 2.21112 2.21353 2.21978 2.22040 2.22440 2.22890 2.23073 2.23782 2.23933 2.24188 2.25097 2.25232 2.25447 2.25975 2.26394 2.26702 2.27174 2.27417 2.27599 2.27787 2.28536 2.28994 2.29194 2.29740 2.29810 2.30320 2.30839 2.30954 2.31197 2.31423 2.31901 2.32071 2.32656 2.33055 2.33596 2.33876 2.34230 2.34853 2.35202 2.35879 2.36379 2.36525 2.36813 2.37175 2.37436 2.37559 2.38081 2.38736 2.39094 2.39475 2.39971 2.40232 2.40935 2.41041 2.41422 2.41918 2.42425 2.42711 2.42979 2.43643 2.44406 2.44734 2.45189 2.45605 2.45939 2.46341 2.47194 2.47393 2.47871 2.48179 2.48743 2.49048 2.49324 2.49991 2.50336 2.50761 2.51165 2.51472 2.51644 2.52185 2.52283 2.52895 2.53126 2.53733 2.53855 2.54066 2.54194 2.54559 2.55358 2.55688 2.55969 2.56522 2.56846 2.56983 2.57354 2.58264 2.58510 2.59040 2.59227 2.59387 2.59610 2.60008 2.61194 2.61451 2.61764 2.62083 2.62611 2.62906 2.63294 2.63643 2.64027 2.64522 2.64842 2.65005 2.65190 2.65432 2.65943 2.66094 2.66264 2.66514 2.67107 2.67505 2.68052 2.68588 2.68889 2.69410 2.69580 2.69935 2.70252 2.70417 2.70791 2.71410 2.71966 2.72158 2.72444 2.73056 2.73226 2.73665 2.73932 2.74284 2.74483 2.74561 2.74886 2.75042 2.75236 2.75312 2.75674 2.75998 2.76373 2.76439 2.76848 2.76954 2.77486 2.77654 2.77747 2.77995 2.78235 2.78780 2.78951 2.79335 2.79766 2.79901 2.80111 2.80567 2.81113 2.81259 2.81462 2.81619 2.82058 2.82667 2.82803 2.83188 2.83308 2.83541 2.83668 2.83752 2.84333 2.84641 2.85152 2.85441 2.85608 2.85728 2.86133 2.86487 2.86663 2.87216 2.87354 2.87566 2.87574 2.88226 2.88428 2.88580 2.88947 2.89438 2.89847 2.89857 2.90325 2.90440 2.90848 2.91014 2.91293 2.91511 2.91730 2.92053 2.92434 2.92765 2.93146 2.93470 2.94140 2.94656 2.94783 2.94829 2.95177 2.95732 2.96085 2.96740 2.97035 2.97594 2.98001 2.98181 2.98714 2.99030 2.99342 2.99797 2.99946 3.00050 3.00505 3.00972 3.01096 3.01692 3.01874 3.02376 3.02666 3.03071 3.03166 3.03711 3.04260 3.04616 3.04968 3.05095 3.05836 3.05997 3.06365 3.06451 3.07678 3.08405 3.08842 3.09342 3.09889 3.10612 3.11161 3.11630 3.12142 3.12485 3.13097 3.13256 3.13800 3.14154 3.14963 3.15393 3.15832 3.16093 3.17083 3.17377 3.17881 3.17981 3.18692 3.19148 3.19561 3.20247 3.20619 3.20947 3.21114 3.21476 3.21891 3.22231 3.22550 3.22771 3.23334 3.23710 3.23768 3.24288 3.24551 3.24614 3.24763 3.25020 3.25499 3.25877 3.26378 3.26693 3.27013 3.27215 3.27432 3.27665 3.27919 3.28644 3.28831 3.28979 3.29493 3.29558 3.30241 3.30383 3.30934 3.31051 3.31291 3.31538 3.31860 3.32070 3.32522 3.32733 3.33506 3.33956 3.34041 3.34316 3.34915 3.35050 3.35109 3.35256 3.35725 3.36091 3.36273 3.36714 3.37063 3.37564 3.37656 3.37862 3.38154 3.38684 3.38920 3.39163 3.39564 3.39852 3.40699 3.40815 3.41183 3.41294 3.41420 3.41897 3.42296 3.42585 3.42688 3.42911 3.43047 3.43500 3.43662 3.43896 3.44142 3.44796 3.44916 3.45258 3.45637 3.45788 3.45953 3.46219 3.46423 3.47068 3.47318 3.47653 3.47929 3.48168 3.48356 3.48545 3.48829 3.49037 3.49545 3.50005 3.50249 3.50478 3.50887 3.51113 3.51471 3.51807 3.51851 3.52568 3.52963 3.53488 3.53648 3.53818 3.54007 3.54492 3.54751 3.55179 3.55246 3.55553 3.55763 3.56134 3.56224 3.56547 3.56894 3.57017 3.57353 3.57828 3.58148 3.58357 3.58655 3.59207 3.59410 3.59879 3.59956 3.60230 3.60592 3.60953 3.61245 3.61455 3.61837 3.62045 3.62176 3.62989 3.63352 3.63544 3.63667 3.63933 3.64138 3.64424 3.64461 3.64897 3.65446 3.65684 3.65908 3.66391 3.66493 3.66942 3.67115 3.67549 3.67764 3.68182 3.68385 3.68906 3.69089 3.69295 3.69891 3.70170 3.70765 3.71266 3.71694 3.71854 3.72511 3.73115 3.73479 3.73699 3.74642 3.75385 3.75851 3.75951 3.76349 3.76964 3.77091 3.77639 3.78192 3.78828 3.79132 3.79584 3.79964 3.80205 3.81093 3.81282 3.81949 3.82203 3.82645 3.82904 3.83528 3.83841 3.84453 3.84848 3.85343 3.85620 3.86016 3.86541 3.87244 3.87540 3.87965 3.88168 3.89057 3.89288 3.90344 3.90924 3.91948 3.92284 3.94684 3.95628 3.96216 3.97376 3.97936 3.99305 4.00230 4.00657 4.01290 4.01816 4.02150 4.02449 4.02694 4.03766 4.04023 4.04656 4.05522 4.05759 4.06374 4.06805 4.07997 4.08749 4.09272 4.10329 4.10964 4.12098 4.12758 4.13162 4.13554 4.14431 4.14739 4.14880 4.15700 4.15804 4.17216 4.18014 4.18348 4.18830 4.18988 4.19261 4.20349 4.20864 4.21406 4.21793 4.22199 4.22394 4.22764 4.23071 4.24484 4.24767 4.25203 4.25637 4.26292 4.27238 4.27340 4.27776 4.28629 4.28712 4.28816 4.29189 4.29399 4.29756 4.29882 4.30087 4.30218 4.30750 4.30844 4.31111 4.31715 4.31935 4.32210 4.32608 4.33255 4.33971 4.34244 4.34742 4.34875 4.35448 4.36132 4.36249 4.36932 4.37238 4.37726 4.37984 4.38430 4.38917 4.39616 4.40013 4.40794 4.41170 4.41904 4.42375 4.42962 4.43631 4.44275 4.45331 4.45598 4.46310 4.46444 4.47059 4.47854 4.49175 4.49492 4.50142 4.50596 4.51583 4.52360 4.52711 4.53805 4.54193 4.55075 4.56397 4.57568 4.58251 4.60071 4.61924 4.62274 4.62859 4.65053 4.65908 4.67099 4.68269 4.69572 4.70081 4.70302 4.70833 4.71532 4.71801 4.71933 4.72727 4.73360 4.73865 4.74436 4.75159 4.75624 4.76180 4.77031 4.80739 4.81163 4.82583 4.82831 4.83783 4.85000 4.86320 4.86445 4.87220 4.87856 4.88239 4.88550 4.89524 4.90226 4.93919 4.95336 4.95934 4.96301 4.97128 4.97633 5.00572 5.01779 5.01996 5.03092 5.03586 5.04399 5.05149 5.06647 5.07933 5.09065 5.10103 5.11942 5.14101 5.17921 5.19614 5.21538 5.22069 5.22664 5.24276 5.24618 5.24736 5.25238 5.25885 5.26097 5.27043 5.28372 5.29491 5.30356 5.31100 5.32010 5.32970 5.33493 5.34774 5.35881 5.36944 5.37833 5.39581 5.40267 5.40462 5.41318 5.43333 5.44281 5.45562 5.46573 5.47721 5.48037 5.49160 5.50226 5.50786 5.52346 5.52700 5.53932 5.56563 5.56697 5.58673 5.59925 5.60671 5.62833 5.63624 5.64179 5.64643 5.65641 5.66631 5.67551 5.70574 5.73860 5.74642 5.75322 5.78221 5.81051 5.81358 5.84267 5.88309 5.88806 5.89538 5.90059 5.91940 5.94445 5.98127 5.99038 6.04061 6.10204 6.12365 6.13148 6.13868 6.21409 6.26927 6.31583 6.32304 6.37521 6.38193 6.44664 6.44932 6.60273 6.66884 6.69432 6.72181 6.76145 6.83152 6.84953 6.87085 6.89006 6.92481 6.94412 6.95558 6.96231 6.97117 7.01644 7.03710 7.08482 7.11324 7.12105 7.13779 7.14495 7.18876 7.23746 7.40159 7.47002 7.49127 7.51956 7.55466 7.63583 7.65922 7.99023 8.06389 8.08083 8.10470 8.15206 8.15812 8.18613 8.31160 8.32004 16.14625 16.26189 16.52501 22.25660 22.27819 22.32987 22.44550 22.49384 22.50715 22.53104 22.57226 22.57945 22.65693 22.70169 22.70798 22.71913 22.73529 22.73798 22.76142 22.77330 22.77732 22.79921 22.82958 22.84498 22.85936 22.88977 22.90258 22.91198 22.91955 22.93049 22.94888 22.98198 23.03580 23.05643 23.20829 23.22145 23.25878 23.29692 23.41450 44.10355 44.18953 44.26794 44.72349 44.74340 44.88767 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 C C C C H H C C C C H C C H H H P C C C C H C H C H H H C C C C H C H C H H H P C H H H C H H H O C H H C O C H H H O C H H H Ni C C C C H C H C H H H O P O O C H H H C H H H 0.428900 0.394839 -0.408660 0.348585 0.116959 0.178732 -0.087061 -0.299383 -0.025454 -0.140471 0.191877 -0.219401 -0.142327 0.142921 0.186615 0.144363 0.435633 0.070133 -0.187904 -0.160909 -0.183841 0.161175 -0.190504 0.168320 -0.084851 0.132464 0.135456 0.138415 -0.061592 -0.106497 -0.142915 -0.224233 0.226828 -0.171178 0.150402 -0.092045 0.141528 0.140683 0.142814 0.315541 -0.394980 0.137791 0.146392 0.153381 -0.423479 0.122121 0.149098 0.139444 -0.336609 -0.396389 0.114792 0.151313 0.333272 -0.363030 -0.383216 0.128470 0.137055 0.134641 -0.319828 -0.390557 0.131457 0.147371 0.130746 -0.344340 0.548831 -0.428770 -0.378650 -0.111214 0.127936 -0.184210 0.161157 -0.191286 0.112606 0.110346 0.110468 -0.586345 0.659444 -0.374661 -0.385672 -0.219619 0.126370 0.131452 0.125782 -0.242785 0.141563 0.130445 0.147937 -0.00000 -2.0015 7.1281 0.2286 7.4073 -293.3513 -284.6219 -282.3873 14.1619 5.2047 -0.2571 -6.5645 2.1649 4.3996 14.1619 5.2047 -0.2571 -83.9288 -14.6534 18.5779 -117.6586 33.5301 -14.2130 -7.3400 3.1933 -8.7088 3.7007 -14693.2756 -8930.8406 -6080.4996 171.3054 692.2148 287.7268 247.2914 849.4269 488.8457 -4083.0189 -3405.6815 -2595.7284 141.5218 376.6000 97.3760 GINC-NODE033 QSB14101 2024-03-23T00:00:00.000 0 [Ni(Ph)(OP(OMe)2)(PAd-DalPhos)] isomer 2 - Ph trans to PCg scan 3 - 132 ts 0 1 Version=ES64L-G16RevC.01 HF=-4380.5355101 RMSD=3.673e-09 Dipole=-0.7874333,2.8044122,0.0899376 Quadrupole=-4.8805331,1.6095743,3.2709588,10.5290256,3.869577,-0.1911269 PG=C01 [X(C36H41Ni1O6P3)] 0 -2.2936627749 0.8830863876 1.3242489903 0 -3.0442750915 0.0165966137 -1.1744964336 0 -3.474863152 -1.247293309 -0.4236615445 0 -3.9131551015 -0.8797924559 0.9981819198 0 -4.3403246762 -1.687062564 -0.943070501 0 -2.6519439267 -1.9748481383 -0.3797013174 0 -0.8968678076 2.1171684314 -1.0151342958 0 -1.7311485816 3.0714022021 -1.6138542211 0 0.4964356946 2.3279363216 -0.9889840244 0 -1.187869422 4.2262158583 -2.1704684374 0 -2.8060187049 2.8871314529 -1.6630061725 0 1.0289215078 3.487683139 -1.5628568526 0 0.1909275254 4.4363893082 -2.1429373607 0 -1.8443595188 4.9607757253 -2.6418726284 0 2.1116723442 3.6355609637 -1.5796236435 0 0.6175887358 5.3361864408 -2.5912779697 0 1.5447319569 0.9938905962 -0.25534623 0 3.0466948938 1.0862995253 -1.2844565172 0 2.9054256386 0.7948794453 -2.6466730161 0 4.3141774349 1.365671109 -0.7676029478 0 4.0161678511 0.7993482675 -3.4826573146 0 1.9216087969 0.5434345399 -3.051216791 0 5.4272059265 1.3623519849 -1.6072300799 0 4.4378568862 1.5779982398 0.2964300868 0 5.2797627042 1.0807173072 -2.9637289618 0 3.8982098065 0.561300652 -4.5416155615 0 6.4158613921 1.5767621502 -1.1956736554 0 6.1536905282 1.0736872326 -3.6188529814 0 2.0609384407 1.647374047 1.3769455605 0 2.2737383137 0.709530815 2.3947400305 0 2.240138713 3.0086519315 1.6491414629 0 2.6746930072 1.1291354861 3.6622607363 0 2.0940162181 -0.351770742 2.2012763317 0 2.6300198675 3.425325827 2.920498405 0 2.0658593493 3.7544968795 0.8710948115 0 2.8512440954 2.4860107673 3.9279399268 0 2.8396500508 0.3882725648 4.4476397943 0 2.7606050256 4.4901465199 3.1254744537 0 3.1570359099 2.8147584479 4.9237241484 0 -1.4489580389 0.5157944205 -0.3254927017 0 -2.8307850395 -0.2254855007 -2.6552997122 0 -3.7727684296 -0.5660427493 -3.1104724143 0 -2.5095816518 0.6942392679 -3.1652544266 0 -2.0610901059 -0.9970102376 -2.8013740146 0 -1.2912527169 1.3257748689 2.3687631643 0 -0.4951372323 0.5783444267 2.4776622008 0 -0.8284667295 2.2830396821 2.0865731507 0 -1.7994671538 1.4469014593 3.3372220917 0 -2.8427972112 -0.3518895935 1.7623926507 0 -3.431962364 1.8837235339 1.1367548863 0 -3.8646465712 2.10662293 2.1244418544 0 -3.0684977083 2.8247194335 0.7014723893 0 -4.5320479607 1.2644212853 0.2661073694 0 -4.0566572913 1.0108364443 -1.0449284828 0 -5.7443177216 2.153516914 0.116185698 0 -5.4606475407 3.1037384019 -0.3562727357 0 -6.4844890516 1.6436552058 -0.5141452971 0 -6.1856745229 2.3532973064 1.1012470129 0 -4.9513664659 0.0744761775 0.8904327714 0 -4.435864417 -2.0644598237 1.773405405 0 -5.2994210892 -2.5030342789 1.2566902829 0 -3.6384285359 -2.8141838231 1.8635526519 0 -4.7425020564 -1.7334205883 2.7743619815 0 0.3140947034 -0.8181275217 -0.1921288495 0 1.8097514935 -2.161256502 -0.3965868284 0 3.195859445 -2.0172504623 -0.0697469871 0 1.5159273535 -2.4859109305 -1.7617633706 0 4.1803708745 -2.1662581363 -1.0282836164 0 3.4798469663 -1.7800903363 0.9589874533 0 2.5302547236 -2.6245335571 -2.706458904 0 0.4813421506 -2.6929740613 -2.0508586142 0 3.8722432976 -2.474139551 -2.3628364335 0 5.2247809845 -2.0289796725 -0.7333622492 0 2.2564070045 -2.8700677913 -3.7372394943 0 4.6613576153 -2.5870419628 -3.1077081035 0 -0.6912215527 -2.4240462201 0.3111687082 0 0.5886577736 -3.0541310583 0.9361574002 0 0.9915439711 -2.273235999 2.3191561086 0 0.0899671039 -4.4532208659 1.6964557885 0 -0.520656563 -5.4601669262 0.9247103655 0 0.1574170558 -5.8455735994 0.1428787844 0 -0.7774384436 -6.2897672307 1.5978962645 0 -1.4429668374 -5.097825437 0.4404227561 0 0.015454787 -2.1008157365 3.3336175694 0 -0.1508331719 -3.0431182598 3.8766191594 0 0.4011920251 -1.3403310972 4.0273550078 0 -0.9381920112 -1.7490632188 2.9073381094