Gaussian 16 28-Oct-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 93 93 (5D, 7F) def2TZVP RwB97XD def2TZVP SP #p nosymm gfinput gfprint scf(maxcyc=200,xqc) wb97xd/def2tzvp spscrf(smd,solvent=1,4-dioxane) guess=read geom=checkpoint 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 0 0 0 0 0 0 704.0176830000001 AuxInfo=1/0/N:1;2;3;4;7;8;9;10;12;13;18;19;20;21;22;24;28;29;30;31;32;34;39;43;48;51;53;58;63;64;65;66;67;69;72;76;86;90;62;47;52;57;83;84;85;17;38;82;5;6;11;14;15;16;23;25;26;27;33;35;36;37;40;41;42;44;45;46;49;50;54;55;56;59;60;61;68;70;71;73;74;75;77;78;79;80;81;87;88;89;91;92;93/rA:93nC0C0C0C0H0H0C0C0C0C0H0C0C0H0H0H0P0C0C0C0C0C0H0C0H0H0H0C0C0C0C0C0H0C0H0H0H0P0C0H0H0H0C0H0H0H0O0C0H0H0C0O0C0H0H0H0O0C0H0H0H0NiC0C0C0C0C0H0C0H0H0C0H0H0H0C0H0H0H0H0H0P0O0O0O0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.4383,.1103,1.359;3.1803,1.1949,-1.146;3.3843,2.5284,-.4202;4.2715,2.3154,.8129;3.8965,3.2278,-1.0988;2.4205,2.9599,-.1235;2.0123,-1.508,-.7315;2.9426,-2.0579,-1.6262;.8413,-2.2294,-.433;2.7122,-3.3014,-2.2086;3.8359,-1.4887,-1.8867;.6175,-3.4748,-1.029;1.55,-4.013,-1.9103;3.4402,-3.7115,-2.9121;-.3051,-4.0185,-.8099;1.3638,-4.9829,-2.3765;-.4074,-1.4381,.678;-1.9743,-1.9303,-.1401;-2.2748,-1.3625,-1.3989;-2.8851,-2.8049,.4653;-3.5106,-1.6632,-1.9842;-4.1028,-3.1017,-.1413;-2.6378,-3.2689,1.4231;-4.4182,-2.5189,-1.3665;-3.7602,-1.1873,-2.9349;-4.8004,-3.7872,.3449;-5.3751,-2.7342,-1.8481;-.3215,-2.4557,2.2121;-1.1133,-2.1074,3.3311;.5805,-3.523,2.3227;-.9738,-2.851,4.5084;.709,-4.2455,3.5061;1.2048,-3.7971,1.4714;-.0747,-3.9092,4.6052;-1.5856,-2.5833,5.3738;1.4223,-5.0702,3.5639;.0145,-4.4663,5.5403;2.113,.1751,.0161;2.5108,1.3601,-2.4964;1.515,1.8099,-2.3702;3.1246,2.0102,-3.138;2.3911,.3894,-2.9981;2.9393,-.6391,2.5769;2.7697,-1.6988,2.3364;3.6842,-.5721,3.3842;1.9901,-.2127,2.932;3.6482,1.4644,1.7555;4.7474,-.4499,.8107;5.4762,-.5175,1.6336;4.6036,-1.4569,.3957;5.3187,.5027,-.2473;4.4615,.6058,-1.3686;6.6648,.0659,-.7764;6.5814,-.921,-1.2514;7.0104,.7961,-1.5197;7.3914,.0147,.0449;5.4897,1.7596,.3664;4.5943,3.5986,1.5415;5.1128,4.2935,.8681;3.669,4.0631,1.9073;5.2449,3.3698,2.3956;.1301,.6862,.6694;-1.307,1.9108,1.2226;-2.5022,1.7477,.4502;-.1839,2.6229,.6479;-2.5945,2.2233,-.8339;-.3611,3.1753,-.6774;.5305,3.1279,1.3089;-1.4949,2.9609,-1.4038;.4337,3.7959,-1.102;-1.5907,3.3749,-2.4105;-2.1001,-.9733,3.2857;-2.9893,-1.2357,2.6907;-2.4351,-.6966,4.2942;-1.6503,-.0954,2.8055;-1.2998,-.4988,-2.1537;-.7239,.151,-1.4743;-.5716,-1.125,-2.6955;-1.8289,.1403,-2.8726;-1.4069,1.8458,2.3118;-3.3565,1.2336,.8965;-4.0505,1.9985,-1.8364;-5.0646,1.2569,-.8129;-4.688,3.4747,-2.041;-3.8994,1.3438,-3.1599;-6.2211,.6031,-1.3017;-6.4488,-.2257,-.6186;-7.0741,1.2997,-1.3297;-6.0474,.205,-2.3126;-4.9388,4.3248,-.9418;-4.0049,4.5909,-.4191;-5.4027,5.2387,-1.3349;-5.6253,3.854,-.2192; g16 Output=NiPOOMe2Ph_PAdDPi2_06_opt_re_17ts_1irc_n2_rcfc_mp098_opt_rcfcms1b_s.log nprocshared=20 mem=90GB oldchk=NiPOOMe2Ph_PAdDPi2_06_opt_re_17ts_1irc_n2_rcfc_mp098_opt_rcfcms1b chk=NiPOOMe2Ph_PAdDPi2_06_opt_re_17ts_1irc_n2_rcfc_mp098_opt_rcfcms1b_s #p nosymm gfinput gfprint scf(maxcyc=200,xqc) wb97xd/def2tzvp sp scrf( 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 NiPOOMe2Ph_PAdDPi2_06_opt_re_17ts_1irc_n2_rcfc_mp098 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 88 89 90 91 92 93 12 12 12 12 1 1 12 12 12 12 1 12 12 1 1 1 31 12 12 12 12 12 1 12 1 1 1 12 12 12 12 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 12 1 12 1 1 12 1 1 1 12 1 1 1 1 1 31 16 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 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 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 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 30.9737634 15.9949146 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 0 1 0 1 1 1 0 0 0 0 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 0 1 0 1 1 0 1 1 1 0 1 1 1 1 1 1 0 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 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 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 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 12.9400000 5.6000000 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 93 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 -0.1206761176 PCM SMD-Coulomb. Total charges None On-the-fly selection 1,4-Dioxane 2.209900 2.023222 0.0850958 0.0519423 0.0423792 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= 1865 1857 1860 1860 1865 MxSgAt= 93 MxSgA2= 93. 1 Closed 1 1 1 -4458.16618718970 -4458.43167554437 -0.265488354675 -4459.25192242751 -0.820246883139 -4459.25092926748 0.000993160029 -4459.25548905784 -0.004559790359 -4459.25572755256 -0.000238494717 -4459.25575985168 -0.000032299124 -4459.25576173402 -0.000001882339 -4459.25576226876 -0.000000534745 -4459.25576237929 -0.000000110527 -4459.25576240880 -0.000000029509 -4459.25576241645 -0.000000007654 -4459.25576241714 -0.000000000684 -4459.25576241771 -0.000000000575 -4459.25576242 14 4.444552491296e+03 -2.806234806573e+04 1.039173984564e+04 Using DIIS extrapolation, IDIIS= 1040. NGot= 12079595520 LenX= 12071281484 LenY= 12067150428 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. PT95095.400S 2024-10-28T17:19:57.000 -31.25858 -31.25518 -31.24240 -19.26856 -19.26458 -19.26309 -19.26209 -19.25906 -19.19219 -10.39320 -10.39211 -10.35333 -10.35283 -10.32804 -10.32702 -10.30777 -10.30689 -10.30567 -10.30278 -10.29941 -10.29881 -10.29841 -10.29763 -10.29622 -10.29432 -10.29372 -10.29305 -10.29042 -10.28988 -10.28928 -10.28760 -10.28510 -10.28410 -10.28408 -10.28298 -10.27940 -10.27810 -10.27765 -10.27679 -10.27632 -10.27580 -10.27508 -10.27491 -10.27479 -10.27447 -10.27311 -10.26082 -6.73588 -6.67798 -6.66696 -4.88521 -4.88339 -4.88102 -4.82529 -4.82486 -4.82103 -4.81410 -4.81336 -4.81002 -4.04134 -2.63680 -2.62703 -2.60561 -1.20780 -1.16648 -1.14968 -1.12482 -1.10861 -1.04670 -0.97214 -0.96400 -0.95521 -0.94173 -0.93740 -0.89803 -0.88096 -0.87428 -0.86343 -0.85678 -0.84807 -0.84675 -0.84549 -0.84019 -0.83930 -0.83496 -0.80154 -0.80115 -0.79605 -0.78444 -0.78325 -0.77254 -0.75473 -0.74777 -0.71287 -0.71088 -0.70353 -0.70273 -0.69604 -0.68775 -0.68620 -0.68604 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0.14878 0.15162 0.15379 0.15823 0.15949 0.16425 0.16491 0.16909 0.17002 0.17178 0.17329 0.17512 0.17875 0.18044 0.18092 0.18380 0.18627 0.18946 0.19088 0.19388 0.19564 0.19665 0.19879 0.20014 0.20181 0.20371 0.20573 0.20855 0.21016 0.21103 0.21565 0.21682 0.21835 0.21989 0.22372 0.22471 0.22683 0.22908 0.23060 0.23202 0.23356 0.23485 0.23779 0.23988 0.24160 0.24768 0.25094 0.25225 0.25341 0.25712 0.25783 0.26284 0.26344 0.26481 0.26734 0.26990 0.27174 0.27459 0.27648 0.27908 0.28038 0.28240 0.28517 0.28777 0.28857 0.29016 0.29183 0.29367 0.29751 0.29777 0.29941 0.30238 0.30612 0.30770 0.30967 0.31249 0.31274 0.31601 0.31656 0.31984 0.32313 0.32365 0.32475 0.32727 0.32965 0.33116 0.33368 0.33669 0.33744 0.34349 0.34661 0.34690 0.35108 0.35114 0.35240 0.35617 0.35824 0.36395 0.36564 0.36643 0.36868 0.37083 0.37281 0.37462 0.37956 0.38199 0.38382 0.38525 0.39031 0.39189 0.39330 0.39488 0.39609 0.39782 0.40467 0.40743 0.40909 0.40986 0.41413 0.41687 0.41739 0.42066 0.42343 0.42431 0.42865 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0.70141 0.70237 0.70598 0.70972 0.71525 0.71805 0.71964 0.72047 0.72391 0.72990 0.73223 0.73276 0.73530 0.73906 0.73992 0.74381 0.74734 0.74837 0.75181 0.75458 0.75648 0.76131 0.76330 0.76620 0.76959 0.77568 0.77594 0.78003 0.78162 0.78448 0.78521 0.78946 0.79058 0.79276 0.79453 0.79854 0.80045 0.80322 0.80830 0.81048 0.81555 0.81715 0.81977 0.82429 0.82747 0.83066 0.83661 0.83864 0.83911 0.84053 0.84593 0.84809 0.85031 0.85375 0.85545 0.85600 0.86114 0.86173 0.86754 0.86947 0.87235 0.87603 0.87694 0.87920 0.88249 0.88558 0.88877 0.89342 0.89543 0.89936 0.90116 0.90436 0.90512 0.90787 0.91178 0.91519 0.91647 0.91930 0.92239 0.92451 0.92567 0.92999 0.93358 0.93571 0.93853 0.93990 0.94327 0.94697 0.94928 0.95177 0.95384 0.95623 0.95755 0.96116 0.96235 0.96425 0.96865 0.96938 0.96986 0.97540 0.97811 0.98088 0.98889 0.99040 0.99279 0.99445 0.99765 0.99996 1.00487 1.00804 1.00875 1.01403 1.01430 1.01791 1.01947 1.02402 1.02695 1.02861 1.03050 1.03614 1.03678 1.03745 1.04488 1.04775 1.05159 1.05363 1.05638 1.05960 1.05994 1.06188 1.06644 1.06964 1.07713 1.07903 1.08216 1.08658 1.08733 1.09214 1.09443 1.09879 1.10183 1.10607 1.11164 1.11427 1.11518 1.11970 1.12209 1.12558 1.12657 1.13209 1.13689 1.14316 1.14499 1.14592 1.15120 1.15472 1.15619 1.16525 1.16894 1.17168 1.17429 1.17720 1.18178 1.18285 1.18856 1.19152 1.19620 1.20204 1.20332 1.20834 1.21045 1.21572 1.21887 1.22120 1.22650 1.22783 1.23186 1.23506 1.24058 1.24311 1.24547 1.24829 1.25058 1.25468 1.25699 1.25895 1.26197 1.26690 1.26999 1.27313 1.27660 1.28361 1.28687 1.29376 1.29797 1.30089 1.30552 1.30679 1.31014 1.31426 1.31983 1.32342 1.32550 1.33046 1.33313 1.33408 1.33854 1.34103 1.34530 1.34878 1.35192 1.35717 1.36307 1.36701 1.37060 1.37132 1.37472 1.37531 1.37844 1.38282 1.38946 1.39204 1.39572 1.39642 1.39734 1.40072 1.40532 1.40778 1.41138 1.41398 1.41723 1.42452 1.42871 1.43109 1.43393 1.43661 1.43714 1.44562 1.44667 1.44944 1.45196 1.45730 1.46055 1.46483 1.46691 1.46856 1.47384 1.47787 1.48178 1.48331 1.48940 1.49197 1.49579 1.49868 1.50190 1.50832 1.50989 1.51423 1.51740 1.52179 1.52394 1.52901 1.53092 1.53411 1.53913 1.54184 1.54538 1.54762 1.55148 1.55423 1.56127 1.56339 1.56868 1.57066 1.57335 1.57691 1.57980 1.58492 1.58899 1.59223 1.59568 1.59676 1.60178 1.60406 1.60661 1.61017 1.61096 1.61544 1.61614 1.62169 1.62336 1.62911 1.63193 1.63593 1.63799 1.64105 1.64300 1.65100 1.65202 1.65498 1.65759 1.66135 1.66214 1.66599 1.66914 1.67086 1.67494 1.67805 1.67872 1.68169 1.68404 1.68618 1.68789 1.69231 1.69786 1.69806 1.69970 1.70234 1.70739 1.71016 1.71252 1.71678 1.71879 1.71988 1.72257 1.72475 1.72817 1.73026 1.73302 1.73523 1.73873 1.74493 1.74747 1.74771 1.75242 1.75451 1.75756 1.76174 1.76327 1.76487 1.76941 1.77089 1.77302 1.77357 1.77698 1.78259 1.78411 1.78641 1.78875 1.79074 1.79592 1.79870 1.80036 1.80155 1.80904 1.80947 1.81331 1.81864 1.82080 1.82313 1.82611 1.82626 1.83085 1.83461 1.83905 1.84227 1.84574 1.84967 1.85372 1.85623 1.86052 1.86255 1.86702 1.86849 1.87014 1.87516 1.87971 1.88547 1.89092 1.89270 1.89458 1.89823 1.90163 1.90460 1.90594 1.90949 1.91532 1.92036 1.92445 1.92548 1.92997 1.93473 1.93938 1.94277 1.94468 1.94874 1.95791 1.95925 1.96252 1.96414 1.97139 1.97395 1.98043 1.98343 1.98782 1.99028 1.99300 1.99574 2.00198 2.00482 2.00849 2.01128 2.01373 2.01871 2.02070 2.02766 2.03042 2.03363 2.03768 2.03956 2.04422 2.05026 2.05202 2.05562 2.06083 2.06408 2.06917 2.07157 2.07888 2.08075 2.08537 2.09087 2.09188 2.09571 2.09979 2.10306 2.10938 2.11205 2.11572 2.11957 2.12288 2.12722 2.12756 2.13138 2.13969 2.14096 2.14545 2.14943 2.15106 2.15679 2.15979 2.16552 2.16785 2.17252 2.17589 2.18040 2.18387 2.18732 2.18820 2.19092 2.19363 2.19411 2.19593 2.20060 2.20516 2.20771 2.20991 2.21641 2.21813 2.21999 2.22577 2.22759 2.23112 2.23382 2.23628 2.23899 2.24325 2.25097 2.25594 2.26012 2.26157 2.26257 2.26679 2.27224 2.27693 2.28146 2.28537 2.28663 2.29188 2.29370 2.29775 2.29974 2.30076 2.30562 2.31324 2.31388 2.31602 2.31857 2.32636 2.32703 2.32775 2.33749 2.34029 2.34210 2.34512 2.34710 2.35180 2.35305 2.35694 2.36544 2.36659 2.37032 2.37404 2.37499 2.37808 2.38131 2.38459 2.39137 2.39535 2.39921 2.40470 2.40968 2.41274 2.41388 2.41697 2.42341 2.42555 2.42781 2.43092 2.43158 2.44152 2.44445 2.44813 2.44946 2.45619 2.46335 2.46501 2.47058 2.47737 2.48037 2.48192 2.48852 2.49024 2.49323 2.49648 2.49879 2.50850 2.51403 2.51826 2.52152 2.52216 2.52427 2.53110 2.53399 2.53563 2.54186 2.54578 2.54719 2.54798 2.55170 2.55412 2.55916 2.56384 2.56899 2.57101 2.57695 2.58043 2.58516 2.58787 2.59163 2.59207 2.59660 2.59977 2.60574 2.60924 2.61387 2.61708 2.61861 2.61987 2.62275 2.62901 2.63062 2.63231 2.63486 2.63813 2.64412 2.64571 2.64887 2.64901 2.65284 2.65500 2.66032 2.66267 2.66551 2.66933 2.67106 2.67538 2.67599 2.68278 2.68821 2.68922 2.69290 2.69403 2.69753 2.70080 2.70433 2.70965 2.71736 2.71914 2.72104 2.72345 2.72742 2.73111 2.73366 2.73826 2.74108 2.74446 2.74642 2.74948 2.75139 2.75393 2.75466 2.75641 2.76027 2.76141 2.76591 2.76928 2.77273 2.77464 2.77756 2.78005 2.78344 2.78510 2.78881 2.79105 2.79468 2.79707 2.80087 2.80388 2.80628 2.80810 2.81267 2.81496 2.82158 2.82438 2.82523 2.82702 2.82932 2.83516 2.83784 2.84259 2.84392 2.84769 2.84856 2.84927 2.85307 2.85531 2.85955 2.86071 2.86687 2.86980 2.87160 2.87305 2.87446 2.87884 2.88200 2.88718 2.88880 2.89079 2.89230 2.89602 2.89824 2.90409 2.90534 2.90754 2.91101 2.91208 2.91345 2.91825 2.92194 2.92444 2.92774 2.93142 2.93310 2.93676 2.93856 2.94336 2.94825 2.94913 2.95669 2.95763 2.96136 2.96550 2.97533 2.97636 2.97962 2.98335 2.98830 2.99009 2.99176 2.99821 3.00138 3.00645 3.01133 3.01163 3.01762 3.02112 3.02175 3.02621 3.02973 3.03200 3.03253 3.03728 3.04060 3.04772 3.05111 3.05360 3.06148 3.06686 3.06939 3.07211 3.07516 3.07957 3.08170 3.08620 3.08837 3.09589 3.10091 3.10329 3.10435 3.11272 3.11501 3.12065 3.12434 3.12721 3.13333 3.13482 3.13928 3.13980 3.14331 3.15172 3.15459 3.15673 3.15787 3.16122 3.16746 3.17628 3.17722 3.18112 3.18537 3.19208 3.19410 3.19505 3.20313 3.20697 3.20895 3.21123 3.21495 3.21898 3.22438 3.22530 3.22885 3.23445 3.23744 3.23980 3.24320 3.24674 3.24903 3.25373 3.25699 3.25998 3.26422 3.26870 3.27284 3.27365 3.27565 3.27886 3.28349 3.28517 3.28643 3.29023 3.29220 3.29315 3.30287 3.30434 3.30877 3.30955 3.31344 3.31509 3.31701 3.32021 3.32231 3.32784 3.32848 3.32975 3.33245 3.33688 3.33868 3.34225 3.34472 3.35087 3.35505 3.35734 3.36085 3.36306 3.36648 3.37171 3.37326 3.37554 3.37973 3.38188 3.38511 3.38659 3.39418 3.39542 3.39836 3.40186 3.40333 3.40516 3.40974 3.41204 3.41348 3.41593 3.41800 3.41862 3.42204 3.42368 3.42895 3.42975 3.43278 3.43407 3.44130 3.44335 3.44699 3.44896 3.45249 3.45419 3.45612 3.45848 3.46209 3.46468 3.46473 3.46960 3.47158 3.47404 3.47692 3.47841 3.47991 3.48514 3.48859 3.49137 3.49310 3.49601 3.49727 3.49793 3.50246 3.50495 3.51181 3.51365 3.51484 3.51632 3.52093 3.52473 3.52495 3.53320 3.53492 3.53783 3.54097 3.54542 3.54701 3.54877 3.55181 3.55375 3.55655 3.55819 3.56561 3.56766 3.56770 3.57211 3.57437 3.57637 3.57730 3.57925 3.58392 3.58776 3.58976 3.59158 3.59529 3.60393 3.60569 3.60682 3.61035 3.61285 3.61913 3.62015 3.62482 3.62615 3.63328 3.63376 3.63900 3.64248 3.64442 3.64569 3.64724 3.64871 3.65129 3.65437 3.65895 3.66068 3.66560 3.66819 3.67535 3.67621 3.67739 3.68110 3.68374 3.68606 3.69136 3.69354 3.69782 3.70194 3.70523 3.70903 3.71337 3.71480 3.71891 3.72026 3.72572 3.72986 3.73151 3.73614 3.74431 3.74615 3.75322 3.75736 3.76247 3.76331 3.76600 3.76960 3.77344 3.78071 3.78368 3.79084 3.79185 3.79982 3.80371 3.80734 3.80928 3.82256 3.82433 3.82695 3.83080 3.83332 3.83883 3.84231 3.84322 3.84642 3.85359 3.85600 3.85798 3.86968 3.87911 3.88021 3.89145 3.89401 3.89942 3.90635 3.90888 3.91182 3.92236 3.92920 3.93869 3.95151 3.95387 3.96697 3.96946 3.97524 3.98608 3.98913 3.99380 3.99531 4.00074 4.00796 4.01230 4.01685 4.02003 4.02171 4.02763 4.03111 4.04006 4.04670 4.05772 4.06078 4.06636 4.07818 4.08425 4.09007 4.09091 4.09446 4.10057 4.11277 4.11479 4.12589 4.13884 4.14624 4.14702 4.15163 4.15823 4.16060 4.17173 4.18066 4.18474 4.18997 4.19009 4.20121 4.20346 4.21050 4.21994 4.22222 4.22400 4.22935 4.23358 4.23936 4.24232 4.24795 4.25575 4.25959 4.26289 4.26744 4.27097 4.27265 4.27551 4.27938 4.28066 4.28648 4.28983 4.29391 4.29649 4.29882 4.30121 4.30491 4.30892 4.30972 4.31431 4.31587 4.32077 4.32195 4.32540 4.32683 4.33249 4.33845 4.34212 4.34397 4.34960 4.35394 4.35559 4.35897 4.36724 4.36902 4.37668 4.37955 4.38684 4.39491 4.40239 4.40813 4.41707 4.42104 4.42915 4.43272 4.43542 4.44255 4.44741 4.45217 4.45643 4.46225 4.46722 4.47834 4.48226 4.48895 4.49156 4.49817 4.49949 4.50608 4.51141 4.52251 4.52845 4.53571 4.54052 4.54788 4.55258 4.56628 4.57235 4.57782 4.58160 4.60310 4.61387 4.61743 4.62666 4.62838 4.64312 4.64601 4.66756 4.67813 4.68148 4.68586 4.68985 4.69871 4.70176 4.70605 4.71460 4.71915 4.72831 4.73111 4.74680 4.75557 4.76929 4.77520 4.78418 4.78783 4.80541 4.81077 4.81225 4.82483 4.85179 4.85740 4.86384 4.87113 4.88032 4.88835 4.89304 4.90626 4.90961 4.91339 4.92769 4.93090 4.93395 4.95273 4.96434 4.97382 4.99077 5.01262 5.01659 5.04020 5.04857 5.05341 5.05442 5.08548 5.09252 5.10078 5.10526 5.11658 5.13067 5.14414 5.16947 5.18037 5.19582 5.20604 5.22487 5.22789 5.23062 5.24358 5.25258 5.26092 5.26780 5.27108 5.27379 5.27539 5.28354 5.28629 5.29311 5.29948 5.30332 5.30841 5.31424 5.31801 5.32533 5.33718 5.34589 5.38312 5.39948 5.40369 5.43132 5.44437 5.44985 5.45847 5.47621 5.47928 5.48745 5.50305 5.54669 5.55158 5.56141 5.56631 5.57352 5.57814 5.58769 5.60756 5.61004 5.62055 5.63671 5.64264 5.64901 5.65506 5.67865 5.68022 5.69631 5.70669 5.74617 5.75612 5.79161 5.81018 5.81599 5.84691 5.85794 5.87496 5.88981 5.89758 5.93748 5.94404 5.97782 6.00877 6.02097 6.04115 6.10347 6.10550 6.12836 6.18263 6.21282 6.26385 6.31670 6.32070 6.37643 6.37905 6.44610 6.45339 6.51744 6.55759 6.64508 6.70043 6.75968 6.78646 6.83219 6.86361 6.89388 6.91211 6.92910 6.93487 6.96342 6.97002 7.00389 7.02776 7.05178 7.08523 7.11487 7.13223 7.14247 7.18852 7.28431 7.31892 7.46680 7.49239 7.51892 7.55157 7.63065 7.65942 8.04652 8.08115 8.10942 8.12509 8.17579 8.19471 8.20369 8.30602 8.34310 16.10955 16.46469 17.04284 22.26482 22.34620 22.36412 22.43841 22.48785 22.49986 22.51415 22.56908 22.59120 22.60825 22.63354 22.68282 22.73857 22.74953 22.76887 22.78069 22.79049 22.79546 22.80340 22.82265 22.83446 22.85249 22.87826 22.90822 22.92894 22.94338 22.97792 22.99602 23.00332 23.02156 23.04511 23.05582 23.07289 23.20874 23.23400 23.40647 23.46314 23.48849 43.96774 44.08085 44.15354 44.72766 44.73472 44.89126 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 88 89 90 91 92 93 C C C C H H C C C C H C C H H H P C C C C C H C H H H C C C C 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 C H C H H C H H H C H H H H H P O O O C H H H C H H H 0.459949 0.430399 -0.380287 0.329221 0.120907 0.111855 -0.036604 -0.296366 -0.034649 -0.151942 0.192155 -0.220056 -0.122498 0.140666 0.167692 0.142127 0.343309 -0.046272 0.044251 -0.169847 -0.255310 -0.186486 0.179733 -0.127602 0.161556 0.131779 0.139702 0.062031 -0.021107 -0.185109 -0.207422 -0.195660 0.173582 -0.114768 0.127620 0.136448 0.138747 0.120363 -0.391184 0.148950 0.135188 0.148317 -0.429390 0.135725 0.138348 0.161554 -0.336805 -0.399022 0.114252 0.151934 0.321213 -0.366657 -0.383335 0.129254 0.136805 0.134501 -0.319817 -0.380559 0.131220 0.135998 0.134068 -0.301197 -0.085276 -0.268733 0.057680 -0.002471 -0.344747 0.140485 -0.219447 0.151171 0.137449 -0.306332 0.154900 0.131293 0.066278 -0.381804 0.130420 0.149036 0.171626 0.150083 0.164077 0.838494 -0.358995 -0.352537 -0.573633 -0.218615 0.139554 0.136270 0.146019 -0.214648 0.139970 0.141065 0.129898 -0.00000 2.2243 -3.2956 4.0938 5.7068 -293.0322 -292.4313 -317.0767 -3.5964 -20.6500 3.2891 7.8145 8.4154 -16.2300 -3.5964 -20.6500 3.2891 -181.7276 102.8742 74.2032 -4.4608 -11.9643 24.2692 33.5392 -40.8451 -4.9305 -26.7914 -18744.6014 -9748.1551 -6626.2039 -107.1721 -1061.6304 -71.2747 1108.5761 -1376.7750 1044.5215 -4726.2260 -4649.0917 -2662.5272 523.6514 -409.8168 142.9583 GINC-NODE071 QHB17144 2024-10-28T00:00:00.000 0 NiPOOMe2Ph_PAdDPi2_06_opt_re_17ts_1irc_n2_rcfc_mp098 0 1 Version=ES64L-G16RevC.01 HF=-4459.2557624 RMSD=6.608e-09 Dipole=0.8751066,-1.2965745,1.6106358 Quadrupole=5.8099075,6.256667,-12.0665745,-2.6738283,-15.3527593,2.4453885 PG=C01 [X(C38H45Ni1O6P3)] 0 3.4382860869 0.1103373206 1.3590156686 0 3.1803367907 1.1949173276 -1.1459904493 0 3.3842756364 2.5283535691 -0.4201911784 0 4.2715319523 2.3154229791 0.8129086977 0 3.8965027622 3.2278143644 -1.0987896739 0 2.4204940487 2.9599346398 -0.1234610303 0 2.0122536501 -1.5079572744 -0.7314911022 0 2.9426071455 -2.0579113953 -1.626244127 0 0.8413195535 -2.2294368874 -0.4330335595 0 2.7121949153 -3.3014106066 -2.2086080567 0 3.8359443585 -1.4887415688 -1.8867393144 0 0.6174865393 -3.4748449584 -1.0289938215 0 1.5500084736 -4.0129864339 -1.9103492837 0 3.4401685013 -3.7115094558 -2.9120584607 0 -0.3050796119 -4.0185457192 -0.8099504459 0 1.3637525404 -4.9828942492 -2.3764603609 0 -0.4073739421 -1.4380844586 0.6779985477 0 -1.9743083336 -1.9302685476 -0.1400529197 0 -2.2747597349 -1.3625391858 -1.3988780357 0 -2.8850524305 -2.8049133088 0.465334093 0 -3.5106230923 -1.6632480798 -1.9842027902 0 -4.1028204275 -3.1016815407 -0.1412663076 0 -2.6378436219 -3.2688816647 1.4230720411 0 -4.4182398323 -2.5189428302 -1.3665027761 0 -3.7602121032 -1.1873118516 -2.9349345164 0 -4.8004312839 -3.7871638332 0.3448790069 0 -5.3751192719 -2.734178297 -1.8481342785 0 -0.32146694 -2.4557462382 2.2121203672 0 -1.1132699314 -2.1074043973 3.331086544 0 0.5805385968 -3.522951881 2.3227332805 0 -0.9738378725 -2.8510221931 4.5084251368 0 0.7089872208 -4.2454695339 3.5061307203 0 1.2047985679 -3.7970645774 1.4713844179 0 -0.0747101352 -3.9092034712 4.6051961186 0 -1.5855991232 -2.5833168538 5.3738346922 0 1.4223163842 -5.0702048256 3.563867718 0 0.0145000239 -4.4663429024 5.5403152853 0 2.1129798786 0.1751222804 0.0161382302 0 2.510834042 1.36007857 -2.4963577303 0 1.5150211607 1.8099306514 -2.3701995419 0 3.1245984101 2.0101994672 -3.1379762194 0 2.3910780565 0.3893985092 -2.9981275448 0 2.9393433264 -0.6391416752 2.5768655796 0 2.769698368 -1.6987616139 2.3364319868 0 3.6841543211 -0.5721281832 3.3841652378 0 1.9901013568 -0.2127139862 2.9320108021 0 3.6481926235 1.4643935862 1.7555455049 0 4.7473809495 -0.4499383165 0.8106993059 0 5.4761517142 -0.5174581321 1.6336080313 0 4.6036411131 -1.4569367662 0.3956570227 0 5.3187381072 0.5027008034 -0.2472647601 0 4.4614890466 0.6057959216 -1.368564921 0 6.6648086788 0.0658987432 -0.7764092597 0 6.5814180581 -0.9210492645 -1.2513676331 0 7.0104252218 0.7961028469 -1.5196859884 0 7.3913702092 0.0146856163 0.0449083728 0 5.4896787294 1.759592231 0.3664294966 0 4.5943104303 3.5986378809 1.5414709634 0 5.1127833071 4.2934693148 0.8680846718 0 3.6690454472 4.0631289996 1.9073375278 0 5.2449054523 3.3698121424 2.3955937431 0 0.1300586143 0.6862001761 0.6694276796 0 -1.3070106591 1.9108234138 1.2225836254 0 -2.5022125313 1.7476507372 0.4502315932 0 -0.1839032535 2.6228502454 0.6478754924 0 -2.5945355221 2.2233230612 -0.8339079845 0 -0.3610785889 3.1752546748 -0.6773742407 0 0.5304605411 3.1278551158 1.3088527034 0 -1.4948869722 2.9608908586 -1.4038400864 0 0.4336683011 3.7959001157 -1.101993728 0 -1.5906706193 3.3749193224 -2.4104782169 0 -2.100138292 -0.9732934528 3.2856713963 0 -2.9892733381 -1.2356511168 2.6907316176 0 -2.4351279437 -0.6965702658 4.2942244896 0 -1.6502509516 -0.0953600823 2.8054861135 0 -1.2997853901 -0.4987741544 -2.153671144 0 -0.7239470618 0.1510440538 -1.474319823 0 -0.5715655771 -1.1250101451 -2.6954746428 0 -1.8288949708 0.1403307542 -2.8725590454 0 -1.4069486018 1.8458203325 2.3117943812 0 -3.3565072883 1.2335782176 0.8964760334 0 -4.0505199453 1.9985389853 -1.8364335499 0 -5.0646478377 1.2568727303 -0.8129310735 0 -4.6879912359 3.4747459698 -2.0409638018 0 -3.8993779849 1.3438285886 -3.1598578441 0 -6.2211363969 0.6030652802 -1.3017008532 0 -6.4488250905 -0.2256892776 -0.6185943133 0 -7.0741410845 1.2996594635 -1.3296818159 0 -6.0473683079 0.2049998651 -2.3126027867 0 -4.9387692714 4.3247993073 -0.9418109667 0 -4.0049310596 4.5909030816 -0.419090691 0 -5.402698067 5.2386597931 -1.3348738732 0 -5.6253478069 3.8539995078 -0.2192292893