Gaussian 09 18-Jan-2024 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) 500.01551099999995 1 1 AuxInfo=1/0/N:15,19,7,38,40,5,9,2,4,3,12,14,1,37;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:41nCC3C3C3C3HC3HCHHCHCCHHHCHHHAuP4CHHHCHHHCHHHBrC3HC3H/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;s1;s5s7;s38;s4s7;s40;/rC:-3.1924,.2319,6.6681;-2.0686,1.0178,6.2363;-2.1935,2.4507,6.2193;-3.4582,3.1066,6.3464;-1.0289,3.2511,6.0413;-.068,2.7538,5.9514;-2.3522,5.2556,6.1162;-2.423,6.3385,6.0723;-4.7352,2.3215,6.4959;-5.2546,2.3228,5.5285;-5.403,2.838,7.197;-4.5624,.891,6.9522;-5.4061,.2515,6.7065;-3.7941,.47,8.1497;-4.2513,-.7865,8.8757;-3.3924,-1.3478,9.2576;-4.8542,-1.4483,8.2527;-4.8629,-.4767,9.7309;-3.1135,1.4394,9.1023;-3.8517,1.7473,9.8515;-2.7261,2.3435,8.6369;-2.2922,.9379,9.6245;-.3008,.0722,5.6822;1.7071,-1.0095,5.1175;3.2049,.0302,5.3244;3.1191,.92,4.6943;4.0999,-.5326,5.0403;3.2891,.3443,6.3686;1.7688,-1.5817,3.3743;.9406,-2.2711,3.1875;2.7184,-2.0899,3.1772;1.6698,-.7226,2.7049;2.033,-2.513,6.1187;2.1006,-2.2389,7.1753;2.9698,-2.9838,5.8037;1.2088,-3.2202,5.9908;-3.225,-1.6129,5.9631;-1.1019,4.632,6.0019;-.2025,5.2255,5.8753;-3.5128,4.4972,6.2847;-4.4735,4.9965,6.3724;/R:/0/N:15,19,25,29,33,7,38,40,5,9,4,3,12,2,14,1,23,37,24/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-156445.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 79 12 1 12 1 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 78.9183361 12.0000000 1.0078250 12.0000000 1.0078250 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 3 0 1 0 1 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 38 40 6 8 10 11 13 16 17 18 20 21 22 26 27 28 30 31 32 34 35 36 39 41 24 6-311+G(d,p) 23 SDD 37 LANL2DZ D 1 1.0 4.2800000000e-01 1.0000000000e+00 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 35 7 F and up 1 2 2 2 213.6143969 41.0585380 8.7086530 2.6074661 -28.00000000 -134.92688520 -41.92719130 -5.93364200 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 2 54.1980682 32.9053558 13.6744890 3.0341152 3.00000000 27.34306420 118.80288470 43.43548760 0.00000000 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 2 54.2563340 26.0095593 28.2012995 9.4341061 2.5321764 5.00000000 25.05042520 92.61574630 95.82490160 26.26849830 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 2 87.6328721 61.7373377 32.4385104 8.7537199 1.6633189 3.00000000 22.55335570 178.12419880 76.99241620 9.48182700 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 38 6 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 6 No pseudopotential on this center. 41 1 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 -0.0503942911 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 0 500.01551099999995 AuxInfo=1/0/N:15,19,7,38,40,5,9,2,4,3,12,14,1,37;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:41nCC3C3C3C3HC3HCHHCHCCHHHCHHHAuP4CHHHCHHHCHHHBrC3HC3H/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;s1;s5s7;s38;s4s7;s40;/rC:-3.1924,.2319,6.6681;-2.0686,1.0178,6.2363;-2.1935,2.4507,6.2193;-3.4582,3.1066,6.3464;-1.0289,3.2511,6.0413;-.0681,2.7538,5.9514;-2.3522,5.2556,6.1162;-2.423,6.3385,6.0723;-4.7352,2.3215,6.4959;-5.2547,2.3228,5.5285;-5.403,2.838,7.197;-4.5624,.891,6.9522;-5.4061,.2515,6.7065;-3.7941,.47,8.1497;-4.2513,-.7865,8.8757;-3.3924,-1.3478,9.2576;-4.8542,-1.4483,8.2527;-4.8629,-.4767,9.7309;-3.1135,1.4394,9.1023;-3.8517,1.7473,9.8515;-2.7261,2.3435,8.6369;-2.2922,.9379,9.6245;-.3008,.0722,5.6822;1.7071,-1.0095,5.1175;3.2049,.0302,5.3244;3.1191,.92,4.6943;4.0999,-.5326,5.0403;3.2891,.3443,6.3686;1.7688,-1.5817,3.3743;.9406,-2.2711,3.1875;2.7184,-2.0898,3.1772;1.6698,-.7226,2.7049;2.033,-2.513,6.1187;2.1006,-2.2389,7.1753;2.9698,-2.9838,5.8037;1.2088,-3.2202,5.9908;-3.225,-1.6129,5.9632;-1.1019,4.632,6.0019;-.2025,5.2255,5.8753;-3.5127,4.4972,6.2847;-4.4735,4.9965,6.3724;/R:/0/N:15,19,25,29,33,7,38,40,5,9,4,3,12,2,14,1,23,37,24/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 1.437633 0.000000 2.474293 1.438452 0.000000 2.904762 2.511149 1.430263 0.000000 3.766785 2.471163 1.424285 2.452618 0.000000 4.078585 2.664074 2.163607 3.431225 1.085613 0.000000 5.123289 4.249028 2.811310 2.427890 2.403149 3.391715 0.000000 6.183593 5.334998 3.897309 3.404703 3.387710 4.290710 1.086035 0.000000 2.603149 2.979551 2.559987 1.506505 3.848074 4.718672 3.798958 4.654244 0.000000 3.150157 3.514925 3.140721 2.123810 4.356805 5.221630 4.167862 4.943648 1.097993 0.000000 3.458043 3.918415 3.377387 2.139642 4.543028 5.479075 4.039865 4.732755 1.097380 1.752498 0.000000 1.546631 2.597565 2.929394 2.548509 4.345700 4.966951 4.963224 5.918275 1.511403 2.134485 2.134752 0.000000 2.214125 3.456393 3.923557 3.474940 5.347840 5.943566 5.891993 6.808223 2.186129 2.387622 2.632544 1.086785 0.000000 1.616673 2.634020 3.195519 3.211877 4.452596 4.891954 5.395954 6.374519 2.654986 3.526575 3.017231 1.483781 2.174642 0.000000 2.651696 3.871080 4.665816 4.709748 5.892258 6.211597 6.908533 7.871856 3.944223 4.677340 4.157022 2.571079 2.667609 1.521429 0.000000 3.039900 4.059143 5.009732 5.321736 6.089355 6.229401 7.386190 8.376448 4.784783 5.554052 5.080292 3.419980 3.622282 2.166382 1.094841 0.000000 2.845300 4.231639 5.139685 5.131255 6.450374 6.772070 7.467765 8.443880 4.160774 4.669342 4.448366 2.692393 2.363197 2.194184 1.090722 1.776768 0.000000 3.559892 4.717290 5.293963 5.125169 6.496765 6.907265 7.226929 8.110765 4.279155 5.064604 4.207036 3.111572 3.157851 2.130409 1.096058 1.773408 1.768928 0.000000 2.718287 3.079461 3.190715 3.239318 4.122745 4.574949 4.905095 5.801620 3.193983 4.258733 3.290610 2.650079 3.522309 1.519976 2.510033 2.805389 3.477170 2.669597 0.000000 3.586699 4.096407 4.054241 3.779941 4.974579 5.526217 5.339381 6.115745 3.517149 4.581204 3.262276 3.105493 3.813682 2.128579 2.744395 3.184806 3.711202 2.446038 1.095908 0.000000 2.924445 2.820066 2.477923 2.522854 3.231286 3.800709 3.869659 4.756991 2.936214 4.007050 3.079594 2.884481 3.909656 2.210913 3.489986 3.801979 4.365167 3.703524 1.088164 1.759976 0.000000 3.169997 3.396512 3.727459 4.099861 4.448139 4.662185 5.563714 6.465444 4.203733 5.241334 4.379560 3.506781 4.322301 2.156328 2.715190 2.563085 3.760310 2.936111 1.094889 1.771621 1.771842 0.000000 3.059211 2.080026 3.086788 4.429181 3.280922 2.705142 5.591513 6.627400 5.038427 5.443314 5.998067 4.521572 5.210107 4.295286 5.151854 4.935378 5.445436 6.124139 4.634344 5.726884 4.446501 4.500756 0.000000 5.286790 4.429181 5.329305 6.718018 5.146972 4.243693 7.531742 8.483023 7.382323 7.729080 8.347488 6.803257 7.396752 6.453324 7.048082 6.577226 7.285080 8.045552 6.716625 7.804470 6.578904 6.332421 2.349560 0.000000 6.540023 5.442211 5.983568 7.409832 5.367815 4.303930 7.669057 8.486907 8.346786 8.767124 9.245925 7.982625 8.724033 7.560529 8.299011 7.803473 8.701192 9.206692 7.495370 8.557946 7.176451 7.037992 3.524196 1.835029 0.000000 6.648651 5.412990 5.735238 7.125409 4.945155 3.886057 7.124286 7.872361 8.179305 8.531365 9.086755 8.006552 8.784931 7.741726 8.643996 8.268433 9.046834 9.540951 7.651494 8.710494 7.192864 7.320495 3.659330 2.428151 1.093673 0.000000 7.510798 6.471899 7.063811 8.489644 6.451569 5.385394 8.734479 9.530198 9.398119 9.792851 10.311054 8.984321 9.682736 8.543325 9.193323 8.636298 9.556924 10.116125 8.510069 9.569361 8.234192 8.002261 4.488234 2.441171 1.094711 1.786501 0.000000 6.489386 5.401560 5.875258 7.290861 5.215531 4.153375 7.483976 8.285315 8.265345 8.810024 9.080634 7.892145 8.702259 7.304754 8.026302 7.473446 8.548513 8.856265 7.047362 8.067799 6.732370 6.488769 3.665072 2.429197 1.093711 1.778675 1.786237 0.000000 6.225123 5.447442 6.328848 7.624593 6.188357 5.367698 8.440971 9.358379 8.202551 8.319544 9.251033 7.681148 8.120561 7.613107 8.193850 7.829876 8.226860 9.252364 8.110085 9.199223 7.956562 7.868004 3.513564 1.835761 2.909200 3.134350 3.051330 3.871288 0.000000 5.955008 5.400745 6.427308 7.632004 6.520567 5.822924 8.721931 9.683013 8.015802 8.060154 9.078594 7.379408 7.682981 7.386104 7.843203 7.514979 7.740406 8.928412 8.073932 9.139058 8.027219 7.885708 3.640858 2.429815 3.871588 4.147201 4.054231 4.740815 1.093634 0.000000 7.246713 6.475462 7.348337 8.671599 7.125374 6.238730 9.397088 10.288447 9.275262 9.411159 10.315027 8.726196 9.162175 8.584334 9.096601 8.652447 9.138764 10.150303 9.031780 10.121043 8.894166 8.708700 4.479416 2.440249 3.056423 3.394309 2.793782 4.054152 1.094899 1.786999 0.000000 6.345033 5.429179 6.111146 7.363362 5.848476 5.064120 7.972006 8.828861 8.041316 8.074381 9.103930 7.712581 8.187201 7.805250 8.552305 8.303950 8.594641 9.596903 8.275288 9.362713 7.994623 8.144680 3.657791 2.429877 3.128073 2.959082 3.375767 4.145261 1.093581 1.778336 1.786607 0.000000 5.927937 5.413244 6.520064 7.860242 6.527248 5.672841 8.920820 9.909877 8.326029 8.765972 9.224367 7.468645 7.957840 6.853980 7.076255 6.375361 7.288384 8.046517 7.142023 8.167743 7.250892 6.550264 3.509966 1.835495 2.910672 3.872183 3.058977 3.131184 2.910147 3.137480 3.049834 3.871872 0.000000 5.863265 5.373131 6.430092 7.756370 6.420258 5.579288 8.781679 9.759686 8.245467 8.810285 9.059773 7.364911 7.922896 6.560065 6.734021 5.941641 7.082021 7.624024 6.665539 7.647272 6.814089 5.948693 3.652028 2.429236 3.129616 4.143884 3.386364 2.955745 3.871735 4.153289 4.048391 4.740242 1.093710 0.000000 7.004317 6.448693 7.507741 8.871615 7.410754 6.493863 9.813744 10.773058 9.380440 9.791687 10.292624 8.547938 9.024279 7.948711 8.149192 7.421861 8.340891 9.113659 8.212870 9.235792 8.297620 7.593857 4.477765 2.441955 3.060868 4.061078 2.805073 3.390746 3.051276 3.386733 2.785839 4.050358 1.094793 1.786569 0.000000 5.634334 5.363011 6.617132 7.869822 6.847366 6.109018 9.194320 10.225646 8.142247 8.527244 9.048284 7.150695 7.504728 6.580739 6.637570 5.945477 6.709334 7.640624 7.076310 8.073908 7.310233 6.538328 3.635032 2.428590 3.872147 4.740387 4.060248 4.144389 3.137613 2.971771 3.387224 4.153049 1.093519 1.778010 1.786660 0.000000 1.975213 2.886573 4.200293 4.740721 5.337341 5.388382 6.925455 7.992458 4.247814 4.449485 5.106483 3.006052 2.964050 3.072959 3.196693 3.309369 2.814831 4.262509 4.379819 5.177098 4.801178 4.558763 3.386668 5.040320 6.667246 6.947942 7.461505 6.813900 5.625105 5.048822 6.581312 5.947153 5.336742 5.497604 6.346710 4.716209 0.000000 4.916801 3.748658 2.448906 2.828045 1.383469 2.144559 1.401881 2.159209 4.334032 4.775170 4.811085 5.183953 6.181536 5.402157 6.894715 7.183628 7.491105 7.358594 4.883825 5.540939 3.849491 5.309125 4.640733 6.363914 6.339162 5.771161 7.393022 6.148196 7.331835 7.729576 8.231502 6.872022 7.803336 7.670924 8.638210 8.185131 6.596095 0.000000 5.873943 4.617073 3.432453 3.912937 2.146795 2.476476 2.163393 2.491632 5.418840 5.836960 5.873011 6.241452 7.246248 6.378594 7.844597 8.051280 8.475234 8.312551 5.763800 6.420572 4.722338 6.066837 5.157841 6.564707 6.237393 5.564633 7.236219 6.021675 7.515212 8.045467 8.326183 6.995444 8.058515 7.919049 8.801144 8.563497 7.477065 1.084932 0.000000 4.294430 3.767500 2.435728 1.393073 2.789554 3.875098 1.396586 2.150116 2.504539 2.886866 2.675522 3.814679 4.667791 4.446993 5.930896 6.558720 6.404817 6.199873 4.177146 4.516508 3.284862 5.031216 5.500948 7.676745 8.124267 7.701144 9.208685 7.969896 8.562593 8.673814 9.585035 8.180455 8.940067 8.813530 9.910589 9.051885 6.125298 2.431133 3.414053 0.000000 4.942696 4.651054 3.420967 2.145598 3.875765 4.961344 2.152335 2.468883 2.690654 2.910534 2.490667 4.147210 4.847318 4.910207 6.305461 7.052945 6.724340 6.433292 4.685666 4.800879 3.901317 5.639806 6.491312 8.708990 9.204419 8.779649 10.288298 9.049960 9.551331 9.605984 10.590066 9.159639 9.939365 9.808947 10.927559 9.997392 6.738747 3.411426 4.305916 1.086308 0.000000 0.2964372 0.1687188 0.1218964 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= 572 572 574 574 574 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1110.66360808473 -1111.54967225806 -0.886064173331 -1112.87432933249 -1.324657074424 -1112.38410436197 0.490224970522 -1113.25825837919 -0.874154017228 -1113.34359077809 -0.085332398892 -1113.35159204208 -0.008001263998 -1113.35232284566 -0.000730803576 -1113.35240921870 -0.000086373037 -1113.35242001897 -0.000010800272 -1113.35242164404 -0.000001625070 -1113.35242176909 -0.000000125054 -1113.35242178333 -0.000000014240 -1113.35242178483 -0.000000001496 -1113.35242178523 -0.000000000399 -1113.35242178520 0.000000000032 -1113.35242178518 0.000000000012 -1113.35242178513 0.000000000056 -1113.35242179 18 1.010440840797e+03 -5.958572944866e+03 2.127560785396e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1056984 IEndB= 1056984 NGot= 5502926848 MDV= 5502228145 LenX= 5502228145 LenY= 5501886505 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. PT3435.700S 2024-01-18T14:14:43.000 -10.23165 -10.22888 -10.22410 -10.22123 -10.21441 -10.21090 -10.20985 -10.19684 -10.19668 -10.19636 -10.18966 -10.18886 -6.60329 -4.76427 -4.76426 -4.76203 -4.18599 -2.37457 -2.35380 -2.35138 -0.94286 -0.89968 -0.82316 -0.82180 -0.80379 -0.79790 -0.76807 -0.74851 -0.72455 -0.72425 -0.72077 -0.69514 -0.64813 -0.63835 -0.58220 -0.57532 -0.55508 -0.53690 -0.52340 -0.50270 -0.49179 -0.47842 -0.47331 -0.46639 -0.46514 -0.45982 -0.45946 -0.44329 -0.44100 -0.43327 -0.43301 -0.43251 -0.41980 -0.41835 -0.41378 -0.40992 -0.40388 -0.38801 -0.38158 -0.37991 -0.37728 -0.37279 -0.36871 -0.35516 -0.33811 -0.33502 -0.32750 -0.32583 -0.30944 -0.30748 -0.29903 -0.28610 -0.28127 -0.27197 -0.14530 -0.05518 -0.04684 -0.03869 -0.02718 -0.02089 -0.01203 -0.00765 0.00480 0.00659 0.01302 0.02125 0.02274 0.02808 0.03002 0.03064 0.03298 0.03396 0.03575 0.04179 0.04335 0.04609 0.05136 0.05445 0.05961 0.06143 0.06420 0.06867 0.07036 0.07580 0.07979 0.08265 0.08573 0.08730 0.08823 0.08954 0.09431 0.09569 0.09842 0.09892 0.10114 0.10607 0.10819 0.11158 0.11747 0.11905 0.12256 0.12610 0.12777 0.13110 0.13167 0.13549 0.13795 0.13921 0.14119 0.14458 0.14904 0.15189 0.15376 0.15485 0.16056 0.16085 0.16458 0.16789 0.17111 0.17345 0.17787 0.18034 0.18151 0.18702 0.18853 0.19095 0.19398 0.19817 0.20155 0.20333 0.20429 0.20718 0.21229 0.21599 0.21671 0.22071 0.22434 0.23047 0.23436 0.23525 0.23892 0.24023 0.24503 0.24785 0.25116 0.25281 0.25554 0.25795 0.25861 0.26655 0.26974 0.27399 0.27660 0.27731 0.28254 0.28709 0.29218 0.29447 0.29679 0.29867 0.30285 0.30752 0.31308 0.31468 0.31729 0.32169 0.32289 0.33061 0.33403 0.33449 0.34231 0.35048 0.35461 0.36751 0.37705 0.38933 0.39331 0.40061 0.41065 0.42422 0.43576 0.44252 0.44672 0.45486 0.46719 0.48223 0.48384 0.49600 0.50150 0.50262 0.50764 0.51353 0.51579 0.52006 0.52423 0.52644 0.53181 0.53518 0.54033 0.54558 0.55191 0.55331 0.56371 0.57073 0.57296 0.58216 0.58586 0.58746 0.59832 0.60210 0.60796 0.61076 0.61713 0.62388 0.62635 0.62900 0.63546 0.63764 0.64170 0.64683 0.65266 0.65864 0.65977 0.66132 0.66375 0.67028 0.67129 0.68125 0.68644 0.68819 0.69629 0.69773 0.70549 0.70663 0.70999 0.71642 0.72293 0.72703 0.73274 0.73885 0.74214 0.74876 0.75410 0.75642 0.76636 0.77153 0.78083 0.78836 0.79162 0.79454 0.80628 0.81290 0.81637 0.82141 0.82650 0.83555 0.84278 0.85043 0.86211 0.86361 0.87841 0.88388 0.89107 0.89494 0.90739 0.91393 0.92150 0.93687 0.94406 0.95057 0.96433 0.96891 0.98020 0.98873 1.00389 1.00833 1.02006 1.02537 1.02706 1.03328 1.04264 1.05759 1.06840 1.07151 1.07878 1.09594 1.10837 1.11097 1.12136 1.12986 1.15690 1.16858 1.19068 1.21611 1.22901 1.22995 1.23742 1.24359 1.29858 1.30460 1.31712 1.33357 1.36286 1.36870 1.39335 1.39768 1.40566 1.42319 1.42677 1.43231 1.43928 1.44790 1.45301 1.46683 1.46991 1.47485 1.49435 1.50022 1.50957 1.51449 1.52148 1.53788 1.54256 1.54404 1.55542 1.55951 1.55988 1.56051 1.56957 1.57911 1.58030 1.58872 1.59980 1.60608 1.61249 1.61504 1.62103 1.62825 1.63583 1.64098 1.65082 1.65383 1.66711 1.68721 1.69411 1.70797 1.71296 1.71435 1.71978 1.72055 1.72796 1.74292 1.74962 1.75165 1.75232 1.75725 1.78286 1.78600 1.79986 1.80288 1.80551 1.81610 1.82855 1.85064 1.85276 1.87837 1.88358 1.89064 1.89592 1.90842 1.91795 1.93646 1.93947 1.94969 1.95512 1.96440 1.97550 1.97815 1.99627 2.00860 2.01236 2.01361 2.02612 2.04381 2.04861 2.07339 2.08403 2.11031 2.13102 2.13675 2.13945 2.15471 2.15910 2.16050 2.18829 2.20018 2.21974 2.22047 2.22858 2.24015 2.26143 2.29171 2.29647 2.30455 2.32905 2.35388 2.37679 2.38232 2.40207 2.42467 2.43025 2.43326 2.43477 2.45076 2.46300 2.47032 2.48120 2.48443 2.49177 2.49498 2.49578 2.50383 2.50960 2.51268 2.53239 2.54236 2.56420 2.56611 2.57183 2.57472 2.60068 2.60690 2.61767 2.62981 2.64010 2.64363 2.65099 2.65976 2.67051 2.67742 2.68013 2.69089 2.69477 2.71432 2.72613 2.73141 2.74130 2.76031 2.77774 2.78321 2.79241 2.79681 2.81167 2.82388 2.83169 2.84876 2.87495 2.87988 2.90416 2.92639 2.93374 2.93843 2.94163 2.95861 2.98701 3.01051 3.03775 3.06728 3.07768 3.08860 3.11368 3.15724 3.19351 3.20327 3.21293 3.24831 3.27426 3.27800 3.35091 3.36306 3.38639 3.43538 3.50347 3.52370 3.53548 3.56207 3.62218 3.69254 3.71583 3.71768 3.74165 3.74362 3.75039 3.75966 3.77168 3.78728 3.79579 3.80552 3.83256 3.96465 4.00017 4.02378 4.09880 4.15839 4.22240 4.29094 4.50293 4.65643 4.79987 7.18620 13.99521 14.00632 14.08838 20.61822 23.49727 23.70026 23.74939 23.85387 23.86447 23.90366 23.90700 23.91244 23.91527 23.91937 23.93586 23.95097 23.97096 23.99379 24.06391 24.14200 43.72543 43.82541 44.04846 88.05826 163.36467 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 Br C H C H 0.958438 -0.662970 -0.132244 0.545449 -0.324659 0.179088 -0.261855 0.170742 -0.934942 0.223232 0.209167 0.055593 0.204287 0.257848 -0.449225 0.179090 0.162841 0.168452 -0.592936 0.174092 0.183936 0.172751 0.475192 0.572750 -0.687235 0.209555 0.189878 0.209323 -0.716116 0.208816 0.191897 0.208184 -0.683176 0.206677 0.190694 0.209601 0.005720 -0.476106 0.161567 -0.120816 0.157421 1.00000 -4.3170 5.1949 30.0635 30.8129 -86.8874 -104.4066 53.2733 -30.0017 -46.4732 37.0076 -40.8805 -58.3997 99.2802 -30.0017 -46.4732 37.0076 464.4683 -131.3527 -1329.6506 137.6776 -13.3113 -501.7025 -205.1117 142.7986 -661.2531 -188.4284 -5920.6398 -3505.0176 -25180.5273 754.9858 3472.5641 786.8203 -1031.5011 1258.6502 -562.2740 -1560.9025 -4188.0915 -5256.4685 -100.4116 1109.8423 -771.0505 GINC-KIMIK6015 ACATAFFO 2024-01-18T00:00:00.000 0 single point 1 1 Version=EM64L-G09RevD.01 HF=-1113.3524218 RMSD=5.773e-09 Dipole=0.9153999,0.416663,-0.003821 Quadrupole=-30.3936373,-43.418738,73.8123753,-22.305555,-34.5516639,27.5142435 PG=C01 [X(C16H22Au1Br1P1)] 0 -3.192369 0.231932 6.668148 0 -2.068646 1.017781 6.236318 0 -2.193511 2.450702 6.219297 0 -3.458166 3.106557 6.346395 0 -1.028888 3.251059 6.041336 0 -0.068054 2.753798 5.951419 0 -2.352214 5.255635 6.116211 0 -2.422986 6.338471 6.072283 0 -4.735231 2.321498 6.495881 0 -5.254654 2.322798 5.52852 0 -5.403005 2.837976 7.197002 0 -4.562399 0.891026 6.95219 0 -5.406075 0.251531 6.706511 0 -3.794055 0.469988 8.149679 0 -4.251283 -0.786455 8.875653 0 -3.392408 -1.347791 9.257637 0 -4.854213 -1.448318 8.252687 0 -4.862859 -0.476689 9.730851 0 -3.113471 1.439369 9.102271 0 -3.851659 1.747278 9.85146 0 -2.726068 2.343519 8.63694 0 -2.292169 0.937876 9.624525 0 -0.300797 0.072165 5.682218 0 1.707062 -1.009504 5.117484 0 3.204933 0.030163 5.324378 0 3.119135 0.919973 4.6943 0 4.099945 -0.532563 5.040328 0 3.289127 0.344275 6.368624 0 1.768809 -1.581681 3.374263 0 0.940644 -2.271088 3.187456 0 2.718398 -2.089847 3.177156 0 1.669831 -0.722572 2.704895 0 2.032956 -2.512975 6.118689 0 2.10059 -2.23894 7.17535 0 2.969795 -2.983789 5.803668 0 1.208757 -3.220171 5.990808 0 -3.225036 -1.612893 5.963152 0 -1.101879 4.632039 6.001932 0 -0.202484 5.225452 5.875335 0 -3.512746 4.497191 6.284674 0 -4.473487 4.996541 6.372371