Gaussian 09 18-Jul-2023 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 RB3LYP GenECP SP #p b3lyp genecp scrf=(solvent=dichloromethane,pcm) nosymm empiricaldispersion=gd3 scf=(xqc,maxcyc=1024) 455.5645109999999 0 1 AuxInfo=1/0/N:13,17,4,35,37,3,9,8,39,1,2,12,7,40;22,26,30,21;34/E:(1,2);(1,2,3);/CRV:3.3,4.3,5.3,6.3,8.2,9.3,10.3,11.3,12.3,13.3;;/rA:40nC3C3C3C3HHC3C3CHHC3CHHHCHHHP4CHHHCHHHCHHHAuC3HC3HC3Cl/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;s7s9;;s13;s13;s13;;s17;s17;s17;;s21;s22;s22;s22;s21;s26;s26;s26;s21;s30;s30;s30;s8s21;s3s4;s35;s1s4;s37;s12s13s17;s8;/rC:2.0285,2.9179,-.3841;1.4239,1.7613,.1442;2.22,.7552,.7018;4.2083,2.0364,.1359;1.7668,-.1224,1.1533;5.2904,2.1368,.1381;-.0527,1.8771,-.028;-.8565,.8023,-.229;.9761,3.8918,-.8709;.9117,3.8746,-1.9702;1.2029,4.9214,-.5787;-.2955,3.3386,-.2212;-2.3531,3.565,1.2182;-2.4612,4.2537,2.0678;-3.334,3.5039,.7292;-2.1098,2.5725,1.6038;-1.4075,5.5734,.0116;-2.4233,5.8132,-.3318;-1.2478,6.1543,.9315;-.7093,5.9338,-.7473;.0626,-3.506,-.0547;-1.0818,-4.5125,.9728;-.7779,-5.5646,.9669;-1.0735,-4.1368,2;-2.0977,-4.4252,.577;1.7269,-3.8712,.634;1.9135,-4.9502,.6403;2.4879,-3.3726,.0269;1.7881,-3.4859,1.6558;.0538,-4.3431,-1.691;-.9382,-4.247,-2.1417;.784,-3.8627,-2.3486;.3035,-5.4038,-1.5825;-.4345,-1.2163,-.133;3.6112,.8988,.6917;4.2328,.1233,1.1321;3.4131,3.056,-.4018;3.8718,3.9503,-.8172;-1.2949,4.0907,.2822;-2.5608,1.1331,-.7926;/R:/0/N:13,17,22,26,30,4,35,37,3,9,39,1,2,12,7,8,34,40,21/E:(1,2)(3,4,5)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.4 g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10797.inp" -scrdir="/scratch/" nprocshared=20 mem=41GB #p b3lyp genecp scrf=(solvent=dichloromethane,pcm) nosymm empiricaldis 1/38=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,72=9,74=-5,124=31/1,2,3 4//1 5/5=2,7=1024,8=3,13=1,38=5,53=9/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 single point 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 12 12 12 12 1 1 12 12 12 1 1 12 12 1 1 1 12 1 1 1 31 12 1 1 1 12 1 1 1 12 1 1 1 197 12 1 12 1 12 35 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 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 12.0000000 1.0078250 1.0078250 1.0078250 196.9666000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 34.9688527 0 0 0 0 1 1 0 0 0 1 1 0 0 1 1 1 0 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 3 0 1 0 1 0 3 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) 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. (5D, 7F) 1 2 3 4 7 8 9 12 13 17 22 26 30 35 37 39 5 6 10 11 14 15 16 18 19 20 23 24 25 27 28 29 31 32 33 36 38 21 40 6-311+G(d,p) 34 SDD 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 1 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 15 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 79 19 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 2 13.2051000 6.6025500 426.84667900 37.00708300 0.00000000 0.00000000 P - G 2 2 10.4520200 5.2260100 261.19958000 26.96249600 0.00000000 0.00000000 D - G 2 2 7.8511000 3.9255500 124.79066600 16.30072600 0.00000000 0.00000000 F - G 2 2 4.7898200 2.3949100 30.49008900 5.17107400 0.00000000 0.00000000 35 6 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 6 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 6 No pseudopotential on this center. 40 17 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 40 40 40 1.00e+00 60 F Grimme-D3 -0.0448927176 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 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 0 455.5645109999999 AuxInfo=1/0/N:13,17,4,35,37,3,9,8,39,1,2,12,7,40;22,26,30,21;34/E:(1,2);(1,2,3);/CRV:3.3,4.3,5.3,6.3,8.2,9.3,10.3,11.3,12.3,13.3;;/rA:40nC3C3C3C3HHC3C3CHHC3CHHHCHHHP4CHHHCHHHCHHHAuC3HC3HC3Cl/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;s7s9;;s13;s13;s13;;s17;s17;s17;;s21;s22;s22;s22;s21;s26;s26;s26;s21;s30;s30;s30;s8s21;s3s4;s35;s1s4;s37;s12s13s17;s8;/rC:2.0285,2.9179,-.3841;1.4239,1.7613,.1442;2.22,.7552,.7018;4.2083,2.0364,.1359;1.7668,-.1224,1.1533;5.2904,2.1368,.1381;-.0527,1.8771,-.028;-.8565,.8023,-.229;.9761,3.8918,-.8709;.9117,3.8746,-1.9702;1.2029,4.9214,-.5787;-.2955,3.3386,-.2212;-2.3531,3.565,1.2182;-2.4612,4.2537,2.0678;-3.3339,3.5039,.7292;-2.1098,2.5725,1.6038;-1.4075,5.5734,.0116;-2.4233,5.8132,-.3318;-1.2478,6.1543,.9315;-.7093,5.9338,-.7473;.0626,-3.506,-.0547;-1.0818,-4.5125,.9728;-.7779,-5.5646,.9669;-1.0735,-4.1368,2;-2.0977,-4.4252,.577;1.7269,-3.8712,.634;1.9135,-4.9502,.6403;2.4879,-3.3726,.0269;1.7881,-3.4858,1.6558;.0538,-4.3431,-1.691;-.9382,-4.247,-2.1417;.784,-3.8627,-2.3486;.3035,-5.4038,-1.5825;-.4345,-1.2163,-.133;3.6112,.8988,.6917;4.2328,.1233,1.1321;3.4131,3.056,-.4018;3.8718,3.9503,-.8172;-1.2949,4.0907,.2822;-2.5607,1.1331,-.7926;/R:/0/N:13,17,22,26,30,4,35,37,3,9,39,1,2,12,7,8,34,40,21/E:(1,2)(3,4,5)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.4 0.000000 1.407988 0.000000 2.427580 1.398851 0.000000 2.408113 2.797940 2.432090 0.000000 3.416946 2.164252 1.086010 3.414152 0.000000 3.394575 3.884693 3.413796 1.086777 4.307014 0.000000 2.354034 1.491142 2.637491 4.267121 2.950245 5.352011 0.000000 3.580960 2.501896 3.214621 5.225781 3.106097 6.300858 1.357084 0.000000 1.514253 2.402112 3.722746 3.860475 4.564674 4.765684 2.414111 3.649045 0.000000 2.162934 3.033043 4.310680 4.322301 5.144268 5.161243 2.948255 3.949345 1.101388 0.000000 2.175646 3.249296 4.475639 4.226854 5.362618 4.997597 3.338825 4.618501 1.094006 1.765484 0.000000 2.367353 2.361781 3.722052 4.701843 4.256876 5.725031 1.494145 2.597666 1.531309 2.191696 2.208633 0.000000 4.710060 4.321261 5.392154 6.823519 5.529489 7.850514 3.113594 3.459355 3.943926 4.573933 4.208776 2.521327 0.000000 5.287072 5.000659 6.001567 7.289061 6.153245 8.263922 3.980195 4.445540 4.536667 5.274992 4.568921 3.281343 1.099000 0.000000 5.508031 5.100614 6.196942 7.706541 6.272734 8.752033 3.739862 3.788713 4.613783 5.044775 4.929789 3.187923 1.097644 1.765178 0.000000 4.603978 3.908452 4.781581 6.508511 4.742753 7.556572 2.716331 2.839698 4.169804 4.857843 4.610269 2.685048 1.092247 1.779090 1.769413 0.000000 4.360485 4.750442 6.070399 6.637952 6.619776 7.529151 3.936988 4.808826 3.047566 3.491684 2.754529 2.506957 2.526596 2.660811 2.917060 3.468969 0.000000 5.310744 5.607687 6.943490 7.645997 7.415792 8.557976 4.604931 5.251148 3.941856 4.191039 3.742413 3.265489 2.731610 2.862107 2.699633 3.787740 1.098822 0.000000 4.789402 5.201545 6.420880 6.881723 6.966564 7.714762 4.543488 5.490293 3.648630 4.275501 3.131491 3.187982 2.829841 2.524984 3.378979 3.744846 1.099603 1.759036 0.000000 4.089352 4.770268 6.123591 6.336571 6.813280 7.155260 4.172012 5.159726 2.650547 2.891947 2.170186 2.680100 3.489494 3.717085 3.869583 4.334465 1.092375 1.767820 1.776768 0.000000 6.726061 5.443970 4.835767 6.923987 3.976480 7.694698 5.384342 4.408678 7.498537 7.672237 8.520317 6.856002 7.579935 8.431341 7.828727 6.664709 9.197855 9.649025 9.798453 9.496591 0.000000 8.168626 6.806295 6.222898 8.460157 5.236460 9.247450 6.548843 5.453648 8.846841 9.109272 9.829840 7.980254 8.180677 8.941409 8.330295 7.186995 10.136836 10.493898 10.668134 10.593544 1.838044 0.000000 9.036248 7.693693 6.999822 9.128410 6.010635 9.839834 7.542798 6.478700 9.791687 10.028926 10.782775 8.995086 9.267939 10.022212 9.424795 8.269966 11.196583 11.569268 11.728301 11.625672 2.447004 1.095105 0.000000 8.066889 6.668422 6.038529 8.335484 4.989928 9.128163 6.428145 5.423099 8.769297 9.158898 9.689272 7.837135 7.846444 8.504749 8.068700 6.800415 9.917288 10.308311 10.347809 10.444946 2.431096 1.093825 1.786987 0.000000 8.477618 7.131699 6.744965 9.039489 5.812100 9.891223 6.653273 5.432902 8.984232 9.188613 9.979366 8.010093 8.019956 8.813496 8.026262 7.072635 10.038280 10.283762 10.619408 10.535166 2.431207 1.093762 1.786693 1.776841 0.000000 6.871703 5.661883 4.653181 6.426998 3.784889 7.002960 6.053767 5.409313 7.943129 8.212450 8.891340 7.536818 8.502130 9.252614 8.945009 7.561949 9.970589 10.580420 10.461723 10.197149 1.837774 2.900800 3.041696 3.127052 3.864887 0.000000 7.935352 6.747557 5.713976 7.371111 4.857214 7.866446 7.136104 6.443600 9.019057 9.257170 9.971930 8.621283 9.541890 10.290190 9.950626 8.585282 11.053057 11.644903 11.549340 11.281221 2.448395 3.045348 2.779890 3.381224 4.045940 1.094987 0.000000 6.320666 5.244288 4.191226 5.677093 3.514664 6.182234 5.832381 5.355424 7.474184 7.680810 8.414794 7.269775 8.543186 9.317717 9.037322 7.679228 9.757313 10.422472 10.273009 9.870703 2.430349 3.864838 4.043973 4.142533 4.736911 1.093789 1.787437 0.000000 6.725133 5.472650 4.368458 6.217974 3.400872 6.795880 5.914785 5.379116 7.840499 8.251815 8.718807 7.378222 8.188797 8.838951 8.714927 7.204189 9.746028 10.399955 10.132755 10.037027 2.429719 3.123598 3.373404 2.954766 4.140713 1.093849 1.786441 1.776527 0.000000 7.637408 6.519869 6.034145 7.829160 5.370190 8.529754 6.439510 5.425983 8.326902 8.267085 9.401538 7.828894 8.763328 9.713888 8.883111 7.960113 10.167166 10.542025 10.897991 10.348339 1.838034 2.900688 3.041066 3.864813 3.127238 2.902922 3.043303 3.133304 3.865696 0.000000 7.951459 6.848621 6.563637 8.435308 5.931777 9.205705 6.538734 5.399978 8.456887 8.331323 9.543892 7.851269 8.620807 9.607345 8.605646 7.868103 10.064589 10.328981 10.850125 10.278359 2.430251 3.129054 3.380106 4.145356 2.960999 3.866210 4.045474 4.147894 4.736316 1.093816 0.000000 7.168292 6.184834 5.717692 7.259336 5.217176 7.904756 6.247338 5.380100 7.896359 7.747553 8.970385 7.586143 8.816699 9.793430 8.983087 8.087475 9.970545 10.391159 10.734302 10.038160 2.430969 3.864566 4.040836 4.736604 4.144817 3.128030 3.375176 2.964169 4.145533 1.093790 1.776582 0.000000 8.582759 7.454925 6.842915 8.576620 6.125362 9.202800 7.453502 6.457055 9.347088 9.306424 10.412843 8.868074 9.764347 10.688163 9.895562 8.921843 11.223545 11.611261 11.929624 11.413389 2.448309 3.040239 2.773947 4.041782 3.374466 3.047570 2.781897 3.389377 4.045952 1.095077 1.786793 1.786880 0.000000 4.818856 3.520898 3.410348 5.675257 2.774391 6.640181 3.118603 2.064464 5.350429 5.577173 6.367986 4.557911 5.326167 6.234749 5.606244 4.492039 6.860569 7.308118 7.491294 7.181707 2.344340 3.536488 4.498360 3.672481 3.683339 3.508368 4.478093 3.635373 3.645664 3.527431 3.670592 3.660155 4.492351 0.000000 2.781925 2.414061 1.398618 1.399863 2.158164 2.158444 3.859932 4.562638 4.282929 4.819593 4.857486 4.695560 6.554327 7.072672 7.417724 6.030192 6.892116 7.849477 7.161473 6.788842 5.705431 7.168386 7.817617 7.001057 7.807007 5.129092 6.090617 4.466415 4.845468 6.768298 7.429917 6.317290 7.472396 4.639165 0.000000 3.868827 3.398324 2.153091 2.157114 2.478277 2.482103 4.773576 5.311770 5.368412 5.892913 5.926996 5.716228 7.431534 7.921202 8.297362 6.815430 7.922877 8.878193 8.151666 7.856112 5.654235 7.054132 7.581927 6.859852 7.814819 4.741726 5.600073 4.060446 4.390517 6.736604 7.520304 6.316393 7.304625 5.017853 1.087097 0.000000 1.391633 2.435421 2.816894 1.400292 3.902634 2.158832 3.679879 4.831046 2.618773 3.063904 2.897661 3.723763 6.011105 6.483897 6.855865 5.895688 5.454043 6.455358 5.753350 5.039412 7.376036 8.909313 9.682548 8.810993 9.343160 7.204347 8.211777 6.508950 7.047687 8.227607 8.677205 7.653107 9.090250 5.755795 2.426563 3.409576 0.000000 2.156638 3.421706 3.904393 2.164390 4.990043 2.492801 4.508050 5.710757 2.896779 3.177624 2.850068 4.253861 6.560539 6.965729 7.383290 6.598405 5.584946 6.582875 5.841657 4.992503 8.407590 9.968012 10.739427 9.889022 10.379151 8.239128 9.229183 7.500177 8.108887 9.171751 9.596083 8.539441 10.040845 6.760639 3.414131 4.310015 1.087550 0.000000 3.586670 3.582930 4.863755 5.875934 5.280445 6.870594 2.557268 3.356679 2.554673 3.160540 2.769480 1.348281 1.507426 2.138977 2.168401 2.171576 1.511362 2.148792 2.163777 2.190843 7.724390 8.633539 9.693350 8.407824 8.558715 8.523365 9.600016 8.371147 8.294343 8.765966 8.690184 8.631276 9.807068 5.392318 5.867338 6.856989 4.868684 5.284196 0.000000 4.941007 4.141242 5.023109 6.891885 4.908208 7.969601 2.725501 1.825202 4.486178 4.578250 5.344341 3.212838 3.162417 4.234426 2.921374 2.831656 4.657578 4.704739 5.468858 5.145575 5.380278 6.097264 7.150752 6.146707 5.743195 6.742550 7.686251 6.816282 6.800125 6.134486 5.779067 6.210125 7.180459 3.236574 6.352233 7.132756 6.287888 7.022429 3.391929 0.000000 0.3725250 0.1524760 0.1157260 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 79. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 582 582 583 583 583 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1558.73991322201 -1559.12608801522 -0.386174793205 -1559.93901323314 -0.812925217918 -1559.95895394876 -0.019940715623 -1559.98549630994 -0.026542361176 -1559.98767241440 -0.002176104462 -1559.98781303827 -0.000140623874 -1559.98782109743 -0.000008059156 -1559.98782262939 -0.000001531966 -1559.98782272066 -0.000000091266 -1559.98782274009 -0.000000019429 -1559.98782274136 -0.000000001268 -1559.98782274152 -0.000000000164 -1559.98782274163 -0.000000000108 -1559.98782274149 0.000000000135 -1559.98782274154 -0.000000000049 -1559.98782274 16 1.464982067539e+03 -7.298806756498e+03 2.441593193635e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1096175 IEndB= 1096175 NGot= 5502926848 MDV= 5502201934 LenX= 5502201934 LenY= 5501847314 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. PT3497S 2023-07-18T11:26:09.000 -10.18436 -10.18185 -10.18042 -10.17999 -10.17823 -10.17598 -10.17557 -10.17529 -10.17521 -10.17467 -10.17366 -10.16214 -10.15624 -9.44413 -7.20788 -7.19966 -7.19885 -6.58732 -4.74841 -4.74839 -4.74582 -4.15964 -2.34767 -2.32651 -2.32634 -0.88154 -0.83957 -0.81876 -0.79048 -0.78560 -0.76114 -0.71421 -0.71235 -0.71198 -0.70787 -0.68604 -0.63749 -0.62128 -0.58056 -0.56942 -0.54918 -0.50944 -0.48009 -0.46867 -0.46394 -0.45615 -0.44762 -0.44731 -0.44280 -0.43560 -0.42876 -0.42180 -0.42141 -0.42109 -0.41827 -0.40648 -0.40452 -0.39176 -0.38285 -0.37920 -0.36969 -0.36400 -0.36326 -0.35727 -0.35508 -0.34679 -0.33857 -0.33389 -0.31533 -0.31091 -0.30600 -0.30120 -0.29796 -0.28771 -0.27293 -0.25392 -0.24144 -0.23810 -0.20503 -0.04869 -0.02020 -0.01142 -0.00911 -0.00806 0.00441 0.00855 0.01388 0.01753 0.01978 0.03095 0.03230 0.03665 0.03881 0.03965 0.04038 0.04554 0.04659 0.04725 0.05390 0.05583 0.05814 0.06366 0.06706 0.07277 0.07323 0.07535 0.07793 0.08168 0.08684 0.08780 0.09423 0.09588 0.09682 0.09916 0.10318 0.10419 0.10788 0.10867 0.11185 0.11471 0.12038 0.12407 0.12472 0.12690 0.12802 0.13500 0.13688 0.14171 0.14252 0.14418 0.14948 0.15082 0.15258 0.15539 0.15975 0.16184 0.16533 0.16795 0.16985 0.17182 0.17490 0.17937 0.18064 0.18574 0.18629 0.18915 0.19260 0.19458 0.20276 0.20727 0.20958 0.20988 0.21624 0.21652 0.21909 0.21957 0.22561 0.22827 0.23199 0.23572 0.23618 0.23953 0.24669 0.25101 0.25324 0.25462 0.25619 0.25739 0.26429 0.26595 0.26792 0.27260 0.27407 0.28157 0.28324 0.28522 0.28635 0.28802 0.29277 0.29722 0.30188 0.30433 0.30593 0.31130 0.31633 0.31702 0.32011 0.32366 0.33351 0.33612 0.33994 0.34305 0.34372 0.34915 0.35425 0.35972 0.36687 0.37499 0.39200 0.39286 0.40605 0.41174 0.42137 0.42780 0.43671 0.44564 0.45168 0.45404 0.45917 0.48176 0.48990 0.49597 0.51103 0.51385 0.51887 0.52202 0.52362 0.52781 0.53095 0.53577 0.53845 0.54259 0.54781 0.54999 0.55632 0.55981 0.56625 0.57157 0.57779 0.58641 0.59087 0.60446 0.60798 0.61593 0.62154 0.62662 0.63301 0.63706 0.64146 0.64480 0.65032 0.65342 0.65531 0.65911 0.66432 0.66647 0.67138 0.67383 0.67754 0.68189 0.69092 0.69369 0.70099 0.70696 0.71074 0.71213 0.71528 0.72279 0.72619 0.73070 0.73226 0.73623 0.74417 0.74626 0.75167 0.75628 0.76173 0.76825 0.78185 0.78570 0.79429 0.80034 0.80907 0.81146 0.82540 0.83542 0.83793 0.83856 0.84243 0.85219 0.85658 0.86905 0.87322 0.88852 0.89566 0.90440 0.90715 0.91359 0.91863 0.92475 0.93634 0.94254 0.94649 0.95596 0.96073 0.96909 0.97872 0.99082 0.99675 1.00257 1.00523 1.01483 1.02982 1.03800 1.04361 1.04920 1.05559 1.06517 1.08427 1.09683 1.10647 1.11228 1.11562 1.12379 1.12546 1.13871 1.18372 1.20295 1.22422 1.23249 1.24203 1.25068 1.25625 1.27779 1.29026 1.29792 1.32128 1.33102 1.35205 1.37713 1.38547 1.39664 1.39728 1.43143 1.43534 1.43730 1.44113 1.45005 1.46077 1.47086 1.47784 1.48344 1.50017 1.50236 1.51663 1.52438 1.53702 1.55153 1.55697 1.56748 1.57074 1.57140 1.57268 1.57549 1.58059 1.58518 1.59099 1.59197 1.60328 1.60734 1.61685 1.62647 1.63063 1.63942 1.64634 1.65563 1.66351 1.67267 1.68404 1.68831 1.70301 1.71839 1.72614 1.73085 1.73265 1.74168 1.74794 1.75425 1.76027 1.76358 1.78289 1.79611 1.80939 1.81444 1.82004 1.82421 1.84345 1.86154 1.86466 1.88190 1.89062 1.89597 1.90761 1.92536 1.93031 1.94591 1.95190 1.96138 1.97286 1.97949 1.98448 2.00659 2.01506 2.01998 2.02353 2.02661 2.03992 2.04538 2.06657 2.09387 2.09655 2.10280 2.10980 2.14783 2.14825 2.16813 2.17274 2.17560 2.19629 2.21681 2.22268 2.22878 2.23324 2.23627 2.27715 2.29245 2.30325 2.30727 2.30916 2.33295 2.36134 2.38578 2.40313 2.41047 2.41699 2.42697 2.44144 2.44426 2.44687 2.44995 2.46745 2.48500 2.48768 2.49495 2.50134 2.50205 2.51147 2.51337 2.52914 2.53397 2.53861 2.55604 2.56329 2.57135 2.57580 2.58854 2.60521 2.62395 2.62963 2.64127 2.64815 2.65543 2.66396 2.68095 2.68893 2.69403 2.70031 2.70194 2.71157 2.72439 2.73790 2.74803 2.75933 2.77607 2.78194 2.79341 2.80012 2.82591 2.85292 2.85465 2.87107 2.89051 2.89986 2.91291 2.93092 2.93804 2.94177 2.95277 2.95709 2.95961 2.96964 2.99589 3.02714 3.06896 3.11309 3.13433 3.13645 3.16984 3.18124 3.19840 3.21424 3.25464 3.27486 3.28094 3.28978 3.30087 3.37991 3.40083 3.42262 3.50965 3.53689 3.59524 3.66503 3.70370 3.72686 3.72999 3.75131 3.75432 3.75651 3.77097 3.78024 3.79105 3.82563 3.84330 3.85589 3.90760 4.02974 4.05298 4.12949 4.20212 4.27162 4.30292 4.42318 4.50089 4.84904 7.19428 9.83893 14.00686 14.02050 14.10573 23.51017 23.66679 23.70008 23.90351 23.91676 23.92012 23.92638 23.93888 23.95504 23.96247 23.99068 24.06310 24.09104 24.13722 24.17940 24.23335 25.99129 26.31180 26.58499 43.73476 43.80585 44.02933 88.06004 163.37207 215.84005 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 C C C C H H C C C H H C C H H H C H H H P C H H H C H H H C H H H Au C H C H C Cl 0.730312 0.167819 -0.057583 -0.273101 0.142457 0.139535 1.092847 -2.061976 -1.358204 0.201067 0.170058 1.214751 -0.510130 0.141321 0.169374 0.149688 -0.665710 0.154000 0.157237 0.144068 0.627045 -0.713154 0.185211 0.203270 0.205267 -0.680180 0.182877 0.207647 0.207076 -0.716623 0.204658 0.204273 0.183933 0.491827 -0.306954 0.138713 -0.440075 0.133964 -0.402179 0.235575 0.00000 3.1508 -8.7649 0.8898 9.3564 -150.0074 -102.8139 -148.9820 -0.3624 -3.2330 -1.8791 -16.0730 31.1205 -15.0476 -0.3624 -3.2330 -1.8791 -41.8726 -303.1754 19.5519 -19.8725 -73.3910 12.7989 -29.2234 -83.0805 -4.8335 -15.6382 -3256.2701 -7367.3757 -643.5038 19.7465 -37.2784 -36.6115 -32.9453 -55.8115 -10.0937 -1867.2064 -707.2205 -1466.7660 -24.3320 -67.4275 -23.2379 GINC-KIMIK6008 EGARCIA 2023-07-18T00:00:00.000 0 single point 0 1 Version=EM64L-G09RevD.01 HF=-1559.9878227 RMSD=4.055e-09 Dipole=1.2396165,-3.4483772,0.3500806 Quadrupole=-11.9498574,23.1373597,-11.1875023,-0.2694167,-2.4036298,-1.3970618 PG=C01 [X(C16H21Au1Cl1P1)] 0 2.028479 2.917929 -0.384085 0 1.423929 1.761275 0.144215 0 2.22 0.755231 0.701826 0 4.208293 2.036436 0.135906 0 1.766808 -0.122373 1.15332 0 5.290424 2.136795 0.138105 0 -0.052698 1.877059 -0.028041 0 -0.856537 0.802293 -0.229031 0 0.976069 3.891816 -0.87085 0 0.911673 3.874593 -1.970219 0 1.202871 4.921409 -0.578704 0 -0.295491 3.338636 -0.221209 0 -2.353138 3.56505 1.218206 0 -2.461167 4.253738 2.067818 0 -3.333946 3.503871 0.729233 0 -2.109814 2.572537 1.603841 0 -1.407479 5.573392 0.011566 0 -2.423344 5.813191 -0.331834 0 -1.247783 6.154253 0.931471 0 -0.70928 5.93381 -0.747315 0 0.062587 -3.505983 -0.054657 0 -1.081809 -4.51251 0.9728 0 -0.777874 -5.564577 0.966932 0 -1.073468 -4.13676 2.000027 0 -2.097707 -4.425153 0.577027 0 1.726858 -3.871247 0.633963 0 1.913523 -4.950188 0.640285 0 2.487903 -3.372608 0.026885 0 1.788085 -3.485847 1.655836 0 0.053831 -4.343121 -1.690961 0 -0.938168 -4.246961 -2.141655 0 0.783967 -3.862663 -2.348562 0 0.303455 -5.403838 -1.582514 0 -0.434545 -1.216299 -0.132999 0 3.611191 0.89882 0.691707 0 4.232789 0.12327 1.132068 0 3.413136 3.055971 -0.401765 0 3.87176 3.950309 -0.817204 0 -1.294897 4.090725 0.282191 0 -2.560748 1.133085 -0.792596