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 1 1 AuxInfo=1/0/N:15,19,7,37,39,5,9,2,4,3,12,14,1,41;25,29,33,24;23/E:(1,2);(1,2,3);/CRV:3.3,4.3,5.3,6.3,8.2,9.3,10.3;;/rA:41nCC3C3C3C3HC3HCHHCHCCHHHCHHHAuP4CHHHCHHHCHHHC3HC3HCl/rB:s1;s2;s3;s3;s5;;s7;s4;s9;s9;s1s9;s12;s1s12;s14;s15;s15;s15;s14;s19;s19;s19;s2;s23;s24;s25;s25;s25;s24;s29;s29;s29;s24;s33;s33;s33;s5s7;s37;s4s7;s39;s1;/rC:-1.8381,-1.0206,-.5676;-1.0956,.1894,-.3656;-1.8087,1.4378,-.32;-3.1637,1.5546,-.7626;-1.144,2.607,.147;-.1168,2.518,.4865;-3.1114,3.928,-.2543;-3.6204,4.8872,-.2366;-3.9107,.3664,-1.3111;-3.9261,.445,-2.4062;-4.9593,.4123,-.9911;-3.3435,-.9811,-.9278;-3.6387,-1.7873,-1.5945;-3.0341,-1.4003,.4594;-3.1371,-2.8822,.7888;-2.3561,-3.1775,1.4968;-3.0759,-3.5242,-.0904;-4.1093,-3.0519,1.2656;-3.2963,-.5404,1.6838;-4.3284,-.7206,2.0055;-3.1878,.5304,1.524;-2.6315,-.8394,2.5006;.9677,.1032,-.1258;3.2903,.0015,.2187;3.9809,1.4724,1.0721;3.7781,2.3676,.4775;5.0618,1.3606,1.2049;3.5038,1.5831,2.05;4.2667,-.1459,-1.3289;3.9725,-1.0554,-1.8601;5.336,-.1877,-1.0972;4.0667,.717,-1.9703;3.8167,-1.4274,1.2432;3.3369,-1.3699,2.2242;4.9042,-1.4234,1.3686;3.5095,-2.3568,.7556;-1.7867,3.8316,.1937;-1.2676,4.7093,.5642;-3.7856,2.8007,-.7286;-4.8114,2.8929,-1.0735;-.8877,-2.4002,-1.2275;/R:/0/N:15,19,25,29,33,7,37,39,5,9,4,3,12,2,14,1,23,41,24/E:(1,2)(3,4,5)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,17.2,19.4 g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-458192.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 41 12 12 12 12 12 1 12 1 12 1 1 12 1 12 12 1 1 1 12 1 1 1 197 31 12 1 1 1 12 1 1 1 12 1 1 1 12 1 12 1 35 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 196.9666000 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 12.0000000 1.0078250 12.0000000 1.0078250 34.9688527 0 0 0 0 0 1 0 1 0 1 1 0 1 0 0 1 1 1 0 1 1 1 3 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 0 1 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 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 5 7 9 12 14 15 19 25 29 33 37 39 6 8 10 11 13 16 17 18 20 21 22 26 27 28 30 31 32 34 35 36 38 40 24 41 6-311+G(d,p) 23 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 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 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 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 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 24 15 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 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 1 No pseudopotential on this center. 41 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 41 41 41 1.00e+00 60 F Grimme-D3 -0.0480516487 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 0 455.5645109999999 AuxInfo=1/0/N:15,19,7,37,39,5,9,2,4,3,12,14,1,41;25,29,33,24;23/E:(1,2);(1,2,3);/CRV:3.3,4.3,5.3,6.3,8.2,9.3,10.3;;/rA:41nCC3C3C3C3HC3HCHHCHCCHHHCHHHAuP4CHHHCHHHCHHHC3HC3HCl/rB:s1;s2;s3;s3;s5;;s7;s4;s9;s9;s1s9;s12;s1s12;s14;s15;s15;s15;s14;s19;s19;s19;s2;s23;s24;s25;s25;s25;s24;s29;s29;s29;s24;s33;s33;s33;s5s7;s37;s4s7;s39;s1;/rC:-1.8381,-1.0206,-.5676;-1.0956,.1894,-.3656;-1.8087,1.4378,-.32;-3.1637,1.5546,-.7626;-1.144,2.607,.147;-.1168,2.518,.4865;-3.1114,3.928,-.2543;-3.6204,4.8872,-.2366;-3.9107,.3665,-1.3111;-3.9261,.445,-2.4062;-4.9593,.4123,-.9911;-3.3435,-.9811,-.9278;-3.6387,-1.7873,-1.5945;-3.0341,-1.4003,.4594;-3.1371,-2.8822,.7888;-2.356,-3.1775,1.4968;-3.0759,-3.5242,-.0904;-4.1092,-3.0519,1.2656;-3.2964,-.5404,1.6838;-4.3284,-.7206,2.0055;-3.1878,.5304,1.524;-2.6315,-.8394,2.5006;.9678,.1032,-.1259;3.2903,.0015,.2187;3.9808,1.4724,1.0721;3.7781,2.3676,.4775;5.0618,1.3606,1.2049;3.5038,1.5831,2.05;4.2666,-.1459,-1.3289;3.9725,-1.0554,-1.8601;5.336,-.1877,-1.0972;4.0667,.717,-1.9703;3.8167,-1.4274,1.2432;3.3369,-1.3699,2.2242;4.9042,-1.4234,1.3686;3.5095,-2.3568,.7556;-1.7867,3.8316,.1937;-1.2677,4.7093,.5642;-3.7856,2.8007,-.7286;-4.8115,2.8929,-1.0735;-.8877,-2.4002,-1.2275;/R:/0/N:15,19,25,29,33,7,37,39,5,9,4,3,12,2,14,1,23,41,24/E:(1,2)(3,4,5)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,17.2,19.4 0.000000 1.433894 0.000000 2.470988 1.438468 0.000000 2.902876 2.509682 1.430223 0.000000 3.761846 2.471825 1.423686 2.452353 0.000000 4.073738 2.665809 2.163293 3.431047 1.085534 0.000000 5.119363 4.248915 2.811130 2.427800 2.403496 3.391864 0.000000 6.179639 5.334873 3.897115 3.404643 3.388065 4.290841 1.086019 0.000000 2.602383 2.974932 2.558992 1.506822 3.847149 4.717441 3.800038 4.655748 0.000000 3.144553 3.498751 3.133862 2.124584 4.351196 5.213037 4.174397 4.953154 1.098028 0.000000 3.460446 3.920380 3.380592 2.140365 4.546249 5.483370 4.039507 4.731440 1.097273 1.752384 0.000000 1.548404 2.596000 2.928530 2.547445 4.343671 4.965455 4.960556 5.915391 1.511501 2.135164 2.134633 0.000000 2.210136 3.447446 3.921024 3.476452 5.344704 5.938843 5.893944 6.811233 2.189257 2.392582 2.635578 1.086976 0.000000 1.621457 2.639147 3.188052 3.200156 4.441609 4.885083 5.376403 6.352976 2.650319 3.523070 3.015968 1.481757 2.175716 0.000000 2.644362 3.864527 4.653646 4.700234 5.874955 6.194792 6.889649 7.851639 3.944802 4.679789 4.164434 2.569667 2.670301 1.521580 0.000000 3.030222 4.048821 4.990158 5.305631 6.062288 6.202723 7.356989 8.345227 4.781293 5.551654 5.084675 3.417270 3.624105 2.166705 1.094774 0.000000 2.833409 4.217608 5.126455 5.123855 6.432770 6.752620 7.454134 8.430317 4.162250 4.673364 4.455912 2.690750 2.365587 2.194390 1.090433 1.777011 0.000000 3.555947 4.716812 5.288099 5.121215 6.485866 6.897111 7.212796 8.094716 4.285266 5.073804 4.220931 3.112109 3.162390 2.129274 1.096002 1.772836 1.769108 0.000000 2.724993 3.094458 3.184621 3.223542 4.111012 4.571336 4.874138 5.766450 3.188876 4.253860 3.290660 2.648908 3.524050 1.518974 2.512003 2.805951 3.478451 2.672645 0.000000 3.593389 4.111087 4.051642 3.767653 4.966595 5.525714 5.310105 6.080753 3.515102 4.580784 3.265229 3.105210 3.817560 2.127882 2.751765 3.191475 3.717852 2.455708 1.095943 0.000000 2.932899 2.839720 2.475026 2.505571 3.222621 3.802370 3.835599 4.718942 2.930378 3.999836 3.078678 2.884496 3.911532 2.210111 3.491260 3.800167 4.365687 3.707916 1.088125 1.760064 0.000000 3.174221 3.410555 3.717314 4.081966 4.430497 4.653193 5.527004 6.423700 4.197510 5.234680 4.379252 3.504383 4.322339 2.154801 2.712710 2.559334 3.757564 2.933267 1.094812 1.771650 1.771882 0.000000 3.054639 2.079022 3.086671 4.425031 3.286769 2.717033 5.593309 6.629470 5.027280 5.409868 5.997876 4.517284 5.191395 4.314811 5.157414 4.944070 5.432402 6.137315 4.676713 5.768071 4.491445 4.554223 0.000000 5.288018 4.428623 5.324748 6.710376 5.143622 4.244131 7.524832 8.475558 7.370744 7.691754 8.347967 6.803463 7.382314 6.482321 7.067659 6.604602 7.283879 8.072929 6.769351 7.858667 6.629422 6.401665 2.350154 0.000000 6.539395 5.429873 5.954677 7.376832 5.329855 4.269281 7.621649 8.435188 8.317429 8.699097 9.236205 7.979076 8.705999 7.605058 8.349119 7.871362 8.724451 9.271255 7.575175 8.644299 7.244372 7.148951 3.519741 1.835456 0.000000 6.641791 5.404465 5.719485 7.098384 4.938961 3.897750 7.101764 7.848257 8.143773 8.447864 9.073144 7.994109 8.750158 7.784774 8.687746 8.331572 9.056154 9.602183 7.743345 8.808329 7.279679 7.447146 3.659164 2.429742 1.093703 0.000000 7.511351 6.461568 7.038120 8.459766 6.417528 5.354740 8.690340 9.481294 9.371480 9.729387 10.302658 8.982281 9.666708 8.586130 9.241021 8.700830 9.579271 10.177524 8.584990 9.651327 8.297396 8.105868 4.484778 2.440948 1.094794 1.786393 0.000000 6.493584 5.378843 5.819002 7.236507 5.125611 4.053043 7.387103 8.179211 8.231164 8.738220 9.068823 7.894810 8.698135 7.360317 8.101274 7.570144 8.599945 8.947428 7.133392 8.164052 6.794257 6.611550 3.654587 2.429212 1.093698 1.778682 1.786386 0.000000 6.213905 5.458402 6.358910 7.643473 6.247544 5.441156 8.496304 9.419693 8.193429 8.284401 9.249014 7.666351 8.078353 7.620490 8.172339 7.812502 8.176811 9.237509 8.150503 9.237061 8.010303 7.920191 3.520229 1.835710 2.909526 3.133605 3.053179 3.871490 0.000000 5.952697 5.428488 6.481497 7.677353 6.604534 5.915863 8.808762 9.777621 8.029189 8.058362 9.093199 7.375515 7.650925 7.388547 7.803824 7.471431 7.675069 8.892134 8.103090 9.162949 8.076900 7.916690 3.657638 2.429732 3.871407 4.149610 4.051927 4.740312 1.093590 0.000000 7.241695 6.484084 7.368408 8.682925 7.165850 6.289839 9.434457 10.330200 9.265803 9.375550 10.313360 8.717356 9.129730 8.599522 9.089045 8.650760 9.105306 10.148856 9.076138 10.164251 8.946618 8.766389 4.484415 2.439752 3.049377 3.381854 2.787926 4.049489 1.094966 1.787190 0.000000 6.312936 5.431649 6.145172 7.378273 5.933513 5.175026 8.048637 8.915596 8.012267 8.009293 9.084066 7.673409 8.110844 7.797872 8.512394 8.272803 8.516950 9.566663 8.315513 9.399536 8.054346 8.202208 3.658156 2.430303 3.136018 2.966450 3.389207 4.150961 1.093613 1.778277 1.786616 0.000000 5.951559 5.415961 6.503694 7.851195 6.487396 5.622337 8.883762 9.867819 8.333969 8.762126 9.240959 7.495382 7.985328 6.895527 7.118863 6.421071 7.326912 8.090745 7.181666 8.211168 7.278370 6.595870 3.511901 1.835309 2.909450 3.871684 3.053640 3.132393 2.908616 3.129373 3.053289 3.871343 0.000000 5.890368 5.365175 6.390099 7.728590 6.341036 5.482978 8.705814 9.675245 8.248684 8.802581 9.074241 7.396874 7.963411 6.610957 6.801458 6.017151 7.150026 7.693690 6.706707 7.695836 6.831751 5.998245 3.647681 2.430023 3.133786 4.149079 3.386749 2.962827 3.871290 4.145403 4.052896 4.741479 1.093583 0.000000 7.026355 6.450276 7.490071 8.860114 7.370031 6.443837 9.773515 10.727033 9.385474 9.783374 10.306675 8.572845 9.049535 7.990225 8.193094 7.470256 8.380019 9.159966 8.253989 9.281204 8.325992 7.642571 4.478793 2.440764 3.053888 4.053932 2.793304 3.385966 3.051988 3.380505 2.791684 4.053498 1.094725 1.786478 0.000000 5.668556 5.380192 6.621083 7.882564 6.831122 6.081568 9.184468 10.212473 8.169830 8.551874 9.079610 7.189518 7.546112 6.619706 6.667360 5.968838 6.741349 7.667319 7.104907 8.103789 7.333451 6.561877 3.645385 2.428538 3.871075 4.740240 4.053518 4.147103 3.131514 2.958016 3.387350 4.145977 1.093613 1.777804 1.786705 0.000000 4.911758 3.749130 2.448358 2.827592 1.383771 2.144721 1.401742 2.159157 4.333910 4.775486 4.812535 5.181065 6.180533 5.385023 6.874005 7.151873 7.473331 7.343350 4.859384 5.519498 3.824956 5.277599 4.646470 6.359715 6.292998 5.761087 7.350502 6.040750 7.401449 7.827422 8.279759 6.974657 7.756018 7.578198 8.588557 8.164600 0.000000 5.868389 4.617798 3.431824 3.912522 2.146902 2.476383 2.163311 2.491657 5.418767 5.837394 5.874662 6.238312 7.244847 6.360672 7.821505 8.016000 8.455170 8.294729 5.738357 6.397588 4.698004 6.033033 5.166179 6.561857 6.187265 5.563285 7.189296 5.894684 7.601673 8.158934 8.387496 7.128677 7.998153 7.804736 8.737799 8.531543 1.084969 0.000000 4.291922 3.766538 2.435666 1.393068 2.789657 3.875129 1.396562 2.150119 2.506056 2.895362 2.674072 3.812766 4.671246 4.429885 5.917583 6.537179 6.396517 6.191431 4.149926 4.491031 3.253567 5.000970 5.498544 7.668186 8.082370 7.671452 9.169988 7.895469 8.595428 8.737120 9.605752 8.218398 8.919602 8.765985 9.887058 9.056497 2.430849 3.413865 0.000000 4.940852 4.649488 3.420741 2.145412 3.875742 4.961246 2.152353 2.469063 2.692709 2.924390 2.486327 4.145388 4.852908 4.892839 6.294681 7.034572 6.719981 6.426870 4.656791 4.771888 3.868401 5.608583 6.486872 8.698743 9.161109 8.744200 10.247920 8.978582 9.576607 9.662561 10.604810 9.184781 9.923538 9.769412 10.908172 10.007107 3.411153 4.305811 1.086186 0.000000 1.800588 2.737126 4.049920 4.586564 5.198699 5.264999 6.777750 7.845728 4.098783 4.326249 4.954231 2.852121 2.842302 2.907306 3.059034 3.190958 2.710145 4.125388 4.211407 5.011208 4.631379 4.401741 3.305018 5.031367 6.632314 6.885349 7.446908 6.774477 5.626635 5.082279 6.606520 5.900323 5.402011 5.551810 6.421801 4.823817 6.454651 7.341624 5.974580 6.590623 0.000000 0.3795729 0.1713583 0.1327327 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= 589 589 589 589 592 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1557.73142038697 -1558.59962944146 -0.868209054488 -1559.90339698017 -1.303767538712 -1559.20724572994 0.696151250238 -1560.28425134811 -1.077005618177 -1560.39624124014 -0.111989892023 -1560.40539186401 -0.009150623874 -1560.40615314154 -0.000761277525 -1560.40626779862 -0.000114657088 -1560.40628319383 -0.000015395204 -1560.40628472403 -0.000001530199 -1560.40628490401 -0.000000179980 -1560.40628491850 -0.000000014492 -1560.40628492061 -0.000000002115 -1560.40628492104 -0.000000000424 -1560.40628492120 -0.000000000162 -1560.40628492114 0.000000000056 -1560.40628492102 0.000000000123 -1560.40628492 18 1.465355332467e+03 -7.432825431087e+03 2.496521604264e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1117861 IEndB= 1117861 NGot= 5502926848 MDV= 5502187430 LenX= 5502187430 LenY= 5501825628 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. PT3738.200S 2023-07-18T11:24:40.000 -10.23712 -10.23293 -10.22884 -10.22347 -10.22087 -10.21478 -10.21067 -10.20964 -10.19683 -10.19665 -10.19633 -10.18992 -10.18918 -9.48451 -7.24918 -7.23920 -7.23899 -6.60324 -4.76423 -4.76421 -4.76198 -4.18579 -2.37441 -2.35365 -2.35114 -0.95098 -0.90228 -0.85471 -0.82334 -0.81403 -0.80376 -0.76982 -0.75512 -0.72449 -0.72418 -0.72175 -0.69586 -0.64932 -0.63844 -0.58220 -0.57704 -0.55690 -0.53767 -0.52763 -0.50401 -0.49330 -0.47932 -0.47447 -0.46755 -0.46597 -0.45969 -0.45950 -0.44784 -0.44315 -0.43567 -0.43290 -0.43274 -0.42446 -0.41829 -0.41461 -0.41038 -0.40618 -0.39095 -0.38579 -0.38074 -0.37785 -0.37679 -0.37321 -0.36213 -0.34617 -0.33610 -0.32999 -0.32572 -0.31808 -0.31475 -0.30196 -0.28743 -0.28441 -0.27574 -0.14443 -0.05413 -0.03897 -0.02890 -0.02260 -0.02066 -0.01217 -0.00682 0.00479 0.00609 0.01249 0.02087 0.02306 0.02865 0.02986 0.03004 0.03203 0.03350 0.03639 0.04080 0.04325 0.04553 0.05134 0.05370 0.05926 0.06122 0.06281 0.06851 0.07011 0.07637 0.07856 0.08159 0.08472 0.08594 0.08822 0.08970 0.09028 0.09520 0.09704 0.09851 0.10013 0.10542 0.10672 0.11023 0.11578 0.11935 0.12061 0.12540 0.12584 0.13050 0.13121 0.13508 0.13529 0.13802 0.14075 0.14214 0.14454 0.14805 0.14976 0.15281 0.15490 0.15958 0.16300 0.16640 0.16845 0.17027 0.17244 0.17474 0.17896 0.18293 0.18358 0.18731 0.19203 0.19385 0.19583 0.20066 0.20285 0.20393 0.20710 0.21255 0.21400 0.21634 0.21788 0.21983 0.22313 0.22936 0.23445 0.23897 0.23912 0.24482 0.24746 0.25051 0.25104 0.25411 0.25689 0.25818 0.26190 0.26774 0.26957 0.27309 0.27575 0.27812 0.28054 0.28275 0.28650 0.29406 0.29660 0.30088 0.30366 0.30573 0.31050 0.31565 0.31719 0.31860 0.32625 0.32776 0.33308 0.33731 0.34182 0.34660 0.35185 0.35377 0.36731 0.37517 0.38886 0.39429 0.40049 0.40544 0.41507 0.42997 0.43395 0.45380 0.45585 0.47032 0.47490 0.48398 0.49224 0.49448 0.49814 0.50634 0.51135 0.51328 0.51546 0.52108 0.52411 0.52761 0.52868 0.53089 0.53785 0.54390 0.55211 0.55530 0.56481 0.57158 0.57520 0.57973 0.58773 0.59030 0.59390 0.60471 0.60795 0.61103 0.62282 0.62539 0.62820 0.63158 0.63643 0.63755 0.64534 0.64993 0.65542 0.66261 0.66449 0.66709 0.67050 0.67232 0.67473 0.67954 0.68222 0.68816 0.69489 0.69935 0.70535 0.70988 0.71578 0.72705 0.72970 0.73158 0.73451 0.74360 0.74842 0.75196 0.75848 0.76573 0.77836 0.78362 0.79081 0.79313 0.79887 0.80559 0.81103 0.81988 0.82431 0.83296 0.83985 0.84574 0.86023 0.86809 0.88354 0.89005 0.89561 0.90779 0.91170 0.91641 0.92422 0.92912 0.93475 0.95227 0.95688 0.95977 0.96749 0.97552 0.98165 0.99191 1.00293 1.00906 1.02398 1.02836 1.03165 1.03982 1.04537 1.06441 1.07065 1.07952 1.08355 1.09806 1.10889 1.11578 1.12540 1.13875 1.15885 1.15941 1.16652 1.22025 1.22628 1.23218 1.24044 1.24805 1.28562 1.29711 1.31533 1.32008 1.34337 1.36452 1.37200 1.39463 1.40117 1.42284 1.42535 1.42737 1.43402 1.44740 1.44877 1.45428 1.46968 1.47595 1.48104 1.49570 1.49940 1.51725 1.52089 1.53202 1.53915 1.54543 1.55516 1.55850 1.55906 1.56098 1.56404 1.57263 1.58103 1.58446 1.59289 1.60580 1.60948 1.61376 1.61753 1.62414 1.63462 1.63761 1.64139 1.65180 1.65674 1.67081 1.69376 1.70216 1.71045 1.71303 1.71657 1.72186 1.72289 1.72908 1.74717 1.75006 1.75483 1.75618 1.76141 1.78222 1.78740 1.80019 1.80762 1.80872 1.81898 1.83328 1.85459 1.85839 1.87958 1.88273 1.89367 1.89799 1.90913 1.91892 1.93812 1.94143 1.94967 1.95659 1.96438 1.97716 1.98264 1.99657 2.00900 2.01334 2.01550 2.02634 2.04391 2.05304 2.07184 2.08972 2.10950 2.12879 2.13667 2.14043 2.15722 2.15923 2.16198 2.18933 2.20238 2.21924 2.22146 2.22657 2.24087 2.25076 2.29135 2.29451 2.29952 2.31895 2.32770 2.35997 2.36966 2.38357 2.39670 2.42357 2.43146 2.43244 2.43559 2.45145 2.45922 2.46407 2.46997 2.48185 2.48756 2.49225 2.49582 2.49860 2.50672 2.51142 2.51451 2.53531 2.54852 2.56084 2.56853 2.57056 2.57767 2.59027 2.60581 2.61304 2.62040 2.63406 2.64401 2.65284 2.66133 2.67112 2.67919 2.68071 2.69238 2.70735 2.70914 2.71914 2.73081 2.74555 2.74915 2.76631 2.78047 2.78899 2.79648 2.80030 2.81307 2.82679 2.84163 2.85127 2.87878 2.88550 2.90693 2.92795 2.93774 2.94361 2.94686 2.96070 3.00950 3.02214 3.04012 3.07540 3.08259 3.10092 3.15948 3.16319 3.19569 3.21258 3.21827 3.25224 3.27391 3.27957 3.35660 3.36670 3.39274 3.44798 3.50384 3.52576 3.53904 3.56168 3.63052 3.69250 3.71559 3.71863 3.74174 3.74397 3.75643 3.76038 3.77311 3.79039 3.79773 3.80699 3.83364 3.97369 4.00093 4.02454 4.10328 4.16115 4.22520 4.29070 4.50099 4.65339 4.80029 7.18578 9.80700 13.99476 14.00825 14.09065 23.49965 23.69412 23.75172 23.85451 23.86494 23.90458 23.90841 23.91315 23.91725 23.92011 23.93735 23.95382 23.97271 23.99462 24.06426 24.14218 26.01199 26.26216 26.76303 43.72873 43.82489 44.05062 88.05982 163.36416 215.80926 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 C C C C C H C H C H H C H C C H H H C H H H Au P C H H H C H H H C H H H C H C H Cl 0.269871 -0.455052 -0.242800 0.551207 -0.214307 0.178600 -0.276901 0.170523 -0.916495 0.218543 0.210710 0.057062 0.211432 0.368015 -0.557720 0.176880 0.170512 0.170361 -0.672070 0.176359 0.185676 0.173523 0.535016 0.567231 -0.687684 0.210415 0.190259 0.209655 -0.721192 0.209589 0.191844 0.209682 -0.686900 0.208294 0.190685 0.209556 -0.476957 0.161282 -0.161380 0.157241 0.529434 1.00000 -0.9571 3.2668 0.9428 3.5323 -66.2188 -120.2471 -139.3437 -5.8663 7.0486 -2.1201 42.3844 -11.6439 -30.7405 -5.8663 7.0486 -2.1201 195.8961 8.6122 51.7039 14.4951 -2.0645 -0.2265 67.9220 -31.6435 25.1574 12.5149 -5686.3245 -2670.5939 -860.4716 128.9513 -64.2702 36.0171 30.7544 -198.5582 3.8038 -1406.7252 -1218.9158 -681.1676 -52.2779 -62.2707 103.9627 GINC-KIMIK6012 EGARCIA 2023-07-18T00:00:00.000 0 single point 1 1 Version=EM64L-G09RevD.01 HF=-1560.4062849 RMSD=6.345e-09 Dipole=0.587961,1.0297537,0.5861347 Quadrupole=31.5117613,-8.6569458,-22.8548155,-4.3614411,5.2404896,-1.5762401 PG=C01 [X(C16H22Au1Cl1P1)] 0 -1.838101 -1.020573 -0.567561 0 -1.095607 0.189365 -0.365558 0 -1.808701 1.43781 -0.320037 0 -3.163719 1.554578 -0.762562 0 -1.144018 2.60698 0.146995 0 -0.11678 2.517986 0.486475 0 -3.111415 3.928004 -0.254302 0 -3.620394 4.887203 -0.236583 0 -3.910726 0.366451 -1.311057 0 -3.926126 0.444999 -2.406164 0 -4.959324 0.412337 -0.991143 0 -3.343505 -0.981138 -0.927782 0 -3.638736 -1.787274 -1.594491 0 -3.034081 -1.40026 0.459372 0 -3.137095 -2.882176 0.788795 0 -2.356048 -3.177511 1.496802 0 -3.075919 -3.524244 -0.090438 0 -4.109247 -3.051871 1.265601 0 -3.296354 -0.540425 1.683781 0 -4.328392 -0.720572 2.005549 0 -3.187791 0.530417 1.524008 0 -2.63146 -0.839395 2.500571 0 0.967752 0.103216 -0.125853 0 3.29029 0.001481 0.218661 0 3.980847 1.472409 1.072124 0 3.778059 2.367648 0.477473 0 5.061796 1.360642 1.204905 0 3.503775 1.583106 2.050042 0 4.266649 -0.145897 -1.328864 0 3.97247 -1.055397 -1.860097 0 5.336017 -0.187737 -1.097237 0 4.066675 0.716958 -1.970332 0 3.8167 -1.427366 1.243184 0 3.336885 -1.369886 2.224202 0 4.904214 -1.423407 1.368562 0 3.50945 -2.356796 0.755592 0 -1.786702 3.83156 0.193709 0 -1.267654 4.709313 0.564244 0 -3.785607 2.800668 -0.728607 0 -4.811452 2.892897 -1.073479 0 -0.887671 -2.400167 -1.2275