Gaussian 09 8-Sep-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) 604.0785110000002 1 1 AuxInfo=1/0/N:13,17,4,35,37,3,9,8,40,1,2,12,7,39;58,62,44,42;50,54,48,45;22,26,30,21;34/E:(1,2);2*(1,2);(1,2,3);/CRV:3.3,4.3,5.3,6.3,8.2,10.3,11.3,12.3,13.3;;;;/rA:65nC3C3C3C3HHC3C3CHHC3CHHHCHHHP4CHHHCHHHCHHHAuC3HC3HBrCHOHCOHHCHCHHHCHHHCHHHCHHH/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;s8;s12s13s17;s40;;s42;s42;;s44;s45;s45;s48;s48;s50;s50;s50;s48;s54;s54;s54;s44;s58;s58;s58;s44;s62;s62;s62;/rC:3.3668,.4334,-1.0279;2.3867,-.2248,-.2715;2.6329,-1.5161,.205;4.787,-1.4996,-.9271;1.9144,-2.0227,.8414;5.7155,-2.0037,-1.1791;1.1979,.6752,-.1149;-.0649,.168,.0588;2.931,1.8437,-1.3254;2.6766,1.9822,-2.3872;3.6993,2.5858,-1.0881;1.6906,2.0166,-.4675;.4993,3.481,1.2448;1.196,3.9794,1.9304;-.3761,4.1276,1.1379;.1934,2.5408,1.7027;2.0728,4.5079,-.4625;1.482,5.4168,-.3121;2.9552,4.5761,.1856;2.4129,4.4972,-1.5013;-1.3395,-4.042,.4099;-2.8622,-4.3109,1.3998;-3.1077,-5.3772,1.4369;-2.7063,-3.9373,2.4157;-3.6923,-3.7615,.9467;-.0758,-5.1168,1.197;-.4262,-6.1535,1.2353;.8527,-5.0661,.6209;.1216,-4.7612,2.2123;-1.6878,-4.8453,-1.204;-2.5012,-4.3152,-1.7074;-.7951,-4.7991,-1.834;-1.9726,-5.8913,-1.0514;-.6657,-1.8085,.2378;3.8333,-2.1475,-.1326;4.0316,-3.1489,.2393;4.5595,-.1933,-1.3727;5.3066,.3279,-1.9651;-1.6315,1.3429,-.0542;1.2266,3.284,-.0901;.2913,3.3895,-1.0342;-.6833,3.875,-1.8378;-1.2483,4.4338,-1.2223;-.2861,4.6715,-2.9996;-2.1315,5.3287,-.1437;.3504,5.4924,-2.6478;-2.3629,6.2062,-.4945;-3.3541,4.6698,.2993;-2.9835,3.8174,.8766;-4.1536,4.1725,-.9008;-5.0318,3.6096,-.5671;-4.4998,5.0161,-1.5106;-3.541,3.5183,-1.5298;-4.141,5.6013,1.2123;-5.0135,5.0829,1.623;-3.5161,5.9462,2.0418;-4.501,6.4762,.6556;-1.5477,5.2296,-3.6487;-2.1013,5.8696,-2.9545;-1.2803,5.8307,-4.5238;-2.2036,4.4135,-3.9689;.4966,3.7541,-3.924;.7932,4.2986,-4.8255;1.4052,3.3823,-3.4415;-.1192,2.8969,-4.2156;/R:/0/N:13,17,22,26,30,4,35,37,3,9,40,1,2,12,7,8,34,39,21;58,62,44,42;50,54,48,45/E:(1,2)(3,4,5);2*(1,2)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.2,19.4;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-208984.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 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 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 79 12 1 16 1 12 16 1 1 12 1 12 1 1 1 12 1 1 1 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 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 78.9183361 12.0000000 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 1.0078250 1.0078250 12.0000000 1.0078250 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 1.0078250 1.0078250 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 3 0 1 0 1 0 0 1 1 0 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 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 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 40 44 48 50 54 58 62 5 6 10 11 14 15 16 18 19 20 23 24 25 27 28 29 31 32 33 36 38 41 43 46 47 49 51 52 53 55 56 57 59 60 61 63 64 65 21 42 45 6-311+G(d,p) 34 SDD 39 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 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 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 40 6 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 8 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 6 No pseudopotential on this center. 45 8 No pseudopotential on this center. 46 1 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 6 No pseudopotential on this center. 49 1 No pseudopotential on this center. 50 6 No pseudopotential on this center. 51 1 No pseudopotential on this center. 52 1 No pseudopotential on this center. 53 1 No pseudopotential on this center. 54 6 No pseudopotential on this center. 55 1 No pseudopotential on this center. 56 1 No pseudopotential on this center. 57 1 No pseudopotential on this center. 58 6 No pseudopotential on this center. 59 1 No pseudopotential on this center. 60 1 No pseudopotential on this center. 61 1 No pseudopotential on this center. 62 6 No pseudopotential on this center. 63 1 No pseudopotential on this center. 64 1 No pseudopotential on this center. 65 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 65 65 65 1.00e+00 60 T Grimme-D3 -0.0849352284 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 604.0785110000002 AuxInfo=1/0/N:13,17,4,35,37,3,9,8,40,1,2,12,7,39;58,62,44,42;50,54,48,45;22,26,30,21;34/E:(1,2);2*(1,2);(1,2,3);/CRV:3.3,4.3,5.3,6.3,8.2,10.3,11.3,12.3,13.3;;;;/rA:65nC3C3C3C3HHC3C3CHHC3CHHHCHHHP4CHHHCHHHCHHHAuC3HC3HBrCHOHCOHHCHCHHHCHHHCHHHCHHH/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;s8;s12s13s17;s40;;s42;s42;;s44;s45;s45;s48;s48;s50;s50;s50;s48;s54;s54;s54;s44;s58;s58;s58;s44;s62;s62;s62;/rC:3.3668,.4334,-1.0279;2.3867,-.2248,-.2715;2.6329,-1.5161,.205;4.787,-1.4996,-.9271;1.9144,-2.0227,.8414;5.7155,-2.0037,-1.1791;1.1979,.6752,-.1149;-.0649,.168,.0588;2.931,1.8437,-1.3254;2.6766,1.9822,-2.3872;3.6993,2.5858,-1.0881;1.6906,2.0166,-.4675;.4993,3.481,1.2448;1.196,3.9794,1.9304;-.3761,4.1276,1.1379;.1934,2.5408,1.7027;2.0728,4.5079,-.4625;1.482,5.4168,-.3121;2.9552,4.5761,.1856;2.4129,4.4972,-1.5013;-1.3395,-4.042,.4099;-2.8622,-4.3109,1.3997;-3.1078,-5.3772,1.4369;-2.7063,-3.9373,2.4157;-3.6923,-3.7615,.9467;-.0758,-5.1168,1.197;-.4262,-6.1535,1.2354;.8527,-5.0661,.6209;.1215,-4.7612,2.2123;-1.6878,-4.8453,-1.204;-2.5012,-4.3152,-1.7074;-.7951,-4.7991,-1.834;-1.9726,-5.8913,-1.0514;-.6657,-1.8085,.2378;3.8333,-2.1475,-.1326;4.0315,-3.1489,.2393;4.5595,-.1934,-1.3727;5.3066,.3279,-1.9651;-1.6315,1.3429,-.0542;1.2265,3.284,-.0901;.2913,3.3895,-1.0342;-.6833,3.875,-1.8378;-1.2483,4.4338,-1.2223;-.2861,4.6715,-2.9996;-2.1315,5.3287,-.1437;.3504,5.4924,-2.6478;-2.3629,6.2062,-.4945;-3.3541,4.6698,.2993;-2.9835,3.8174,.8766;-4.1536,4.1725,-.9008;-5.0318,3.6096,-.5671;-4.4998,5.0161,-1.5106;-3.541,3.5183,-1.5298;-4.141,5.6013,1.2123;-5.0135,5.0829,1.623;-3.5161,5.9462,2.0418;-4.501,6.4762,.6556;-1.5477,5.2296,-3.6487;-2.1013,5.8696,-2.9545;-1.2803,5.8307,-4.5238;-2.2036,4.4135,-3.9689;.4966,3.7541,-3.924;.7932,4.2986,-4.8255;1.4052,3.3823,-3.4415;-.1192,2.8969,-4.2156;/R:/0/N:13,17,22,26,30,4,35,37,3,9,40,1,2,12,7,8,34,39,21;58,62,44,42;50,54,48,45/E:(1,2)(3,4,5);2*(1,2)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.2,19.4;; 0.1577337 0.0757657 0.0577612 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= 841 841 842 844 848 MxSgAt= 65 MxSgA2= 65. 1 Closed 1 1 1 -1500.19650042945 -1500.08034614440 0.116154285050 -1501.85168060410 -1.771334459702 -1502.10201612317 -0.250335519066 -1502.20895122102 -0.106935097847 -1502.22788880184 -0.018937580820 -1502.23028041237 -0.002391610536 -1502.23051142443 -0.000231012058 -1502.23053603279 -0.000024608360 -1502.23054286382 -0.000006831036 -1502.23054323217 -0.000000368344 -1502.23054330301 -0.000000070844 -1502.23054330809 -0.000000005082 -1502.23054330884 -0.000000000749 -1502.23054330901 -0.000000000166 -1502.23054330886 0.000000000146 -1502.23054330901 -0.000000000146 -1502.23054331 17 1.397575639718e+03 -9.318096649758e+03 3.483434674216e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2280632 IEndB= 2280632 NGot= 5502926848 MDV= 5501410217 LenX= 5501410217 LenY= 5500662857 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. PT7817.700S Fri Sep 8 21:06:15 2023 -10.25117 -10.24854 -10.22036 -10.21457 -10.21023 -10.20487 -10.20195 -10.19363 -10.19348 -10.19345 -10.19291 -10.19233 -10.19150 -10.19096 -10.18875 -10.18252 -10.18225 -10.18191 -10.17803 -10.17693 -6.59912 -4.76013 -4.76013 -4.75781 -4.17704 -2.36555 -2.34413 -2.34335 -1.07708 -1.05780 -0.91533 -0.86337 -0.82440 -0.81276 -0.80480 -0.80042 -0.79629 -0.77845 -0.73915 -0.73553 -0.72138 -0.72119 -0.71738 -0.71129 -0.71013 -0.67082 -0.64768 -0.63110 -0.62505 -0.60356 -0.58916 -0.57784 -0.55879 -0.55019 -0.52901 -0.51086 -0.50350 -0.49791 -0.49028 -0.48616 -0.48192 -0.47483 -0.47246 -0.45770 -0.45682 -0.45671 -0.45550 -0.45373 -0.45174 -0.43954 -0.43916 -0.43046 -0.42989 -0.42555 -0.42093 -0.41536 -0.41441 -0.41311 -0.40924 -0.40845 -0.40476 -0.40338 -0.40113 -0.39031 -0.38888 -0.38513 -0.38036 -0.37753 -0.37589 -0.37278 -0.37167 -0.36419 -0.36125 -0.35886 -0.35494 -0.34768 -0.32983 -0.32787 -0.32090 -0.31951 -0.31853 -0.31366 -0.30653 -0.28837 -0.28482 -0.27112 -0.25616 -0.23823 -0.11740 -0.04726 -0.03877 -0.02881 -0.02246 -0.01865 -0.01536 -0.01281 -0.00301 0.00120 0.00627 0.01051 0.01369 0.01999 0.02090 0.02245 0.02485 0.02692 0.02998 0.03238 0.03522 0.03640 0.03786 0.03997 0.04153 0.04347 0.04376 0.04743 0.05081 0.05411 0.05757 0.05939 0.05996 0.06242 0.06400 0.06731 0.06809 0.07002 0.07369 0.07672 0.08153 0.08326 0.08392 0.08634 0.08714 0.08973 0.09232 0.09439 0.09553 0.09801 0.09959 0.10130 0.10161 0.10335 0.10738 0.10943 0.11111 0.11312 0.11502 0.11653 0.11894 0.12186 0.12527 0.12736 0.13008 0.13129 0.13282 0.13434 0.13858 0.13884 0.13982 0.14353 0.14504 0.14716 0.14896 0.15172 0.15235 0.15533 0.15780 0.15984 0.16094 0.16406 0.16506 0.16884 0.17014 0.17304 0.17427 0.17573 0.17841 0.18107 0.18261 0.18521 0.18796 0.18940 0.19303 0.19437 0.19608 0.19787 0.19939 0.20274 0.20475 0.20624 0.20767 0.20870 0.21075 0.21389 0.21585 0.21779 0.21924 0.22107 0.22491 0.22632 0.22836 0.23063 0.23361 0.23547 0.23864 0.24027 0.24262 0.24620 0.24749 0.25073 0.25148 0.25478 0.25736 0.25896 0.26115 0.26317 0.26461 0.26700 0.26780 0.27180 0.27533 0.27701 0.27988 0.28289 0.28432 0.28758 0.29299 0.29490 0.29590 0.29762 0.29936 0.30303 0.30395 0.30905 0.30969 0.31349 0.31816 0.31837 0.32307 0.32537 0.32905 0.33202 0.33433 0.33759 0.34081 0.34509 0.34656 0.34894 0.35131 0.35200 0.36178 0.36681 0.37472 0.38277 0.38970 0.39282 0.39533 0.40202 0.40291 0.40907 0.41189 0.42012 0.42545 0.43023 0.43444 0.44561 0.44857 0.46179 0.46238 0.46721 0.47029 0.47819 0.47876 0.48527 0.49104 0.49703 0.50057 0.50334 0.50693 0.51050 0.51532 0.51584 0.51901 0.52108 0.52589 0.52843 0.53221 0.53413 0.54026 0.54248 0.54614 0.54738 0.55165 0.55423 0.55538 0.55892 0.56153 0.56644 0.57347 0.57730 0.58727 0.58986 0.59193 0.60135 0.60335 0.60706 0.60859 0.61295 0.61561 0.62131 0.62247 0.62465 0.62712 0.63145 0.63278 0.63509 0.63936 0.64183 0.64580 0.64664 0.65155 0.65280 0.65525 0.65832 0.65999 0.66484 0.67059 0.67137 0.67656 0.67839 0.68068 0.68432 0.68792 0.68933 0.69256 0.69419 0.69711 0.70440 0.70775 0.70981 0.71462 0.71539 0.71821 0.72302 0.72579 0.72750 0.73299 0.73462 0.73850 0.74107 0.74771 0.74975 0.75099 0.75622 0.76056 0.76564 0.76845 0.77367 0.77804 0.78064 0.78553 0.78723 0.79588 0.79753 0.79955 0.80509 0.81254 0.82094 0.82213 0.82640 0.83460 0.83974 0.84498 0.84932 0.85811 0.86435 0.87243 0.87336 0.88013 0.89183 0.89472 0.90257 0.91132 0.91328 0.92488 0.92844 0.93452 0.94355 0.94876 0.94969 0.95285 0.96171 0.97125 0.97337 0.97630 0.97722 0.98860 0.99123 1.00172 1.00429 1.01562 1.02375 1.02647 1.03333 1.03665 1.04302 1.04808 1.05080 1.05935 1.06971 1.07883 1.08572 1.09324 1.10004 1.10797 1.10912 1.11838 1.12974 1.13483 1.14413 1.16381 1.17633 1.18473 1.18928 1.19354 1.20665 1.21803 1.22871 1.23056 1.23314 1.24348 1.25834 1.26970 1.27246 1.29479 1.30008 1.30742 1.31480 1.32594 1.33426 1.34690 1.36437 1.37114 1.37875 1.39378 1.40167 1.40720 1.41581 1.42486 1.42738 1.43084 1.43131 1.43444 1.44118 1.44270 1.44812 1.45033 1.45576 1.46040 1.46291 1.47004 1.48026 1.48194 1.48741 1.50449 1.51017 1.51393 1.51921 1.52123 1.53114 1.53814 1.53949 1.55363 1.55554 1.55680 1.55986 1.56078 1.56292 1.56310 1.56333 1.56837 1.57062 1.57129 1.57881 1.58051 1.58638 1.58912 1.59030 1.59718 1.59937 1.60749 1.61221 1.61471 1.61763 1.62443 1.62941 1.63367 1.63715 1.64163 1.64445 1.64723 1.65317 1.66231 1.67112 1.67280 1.67665 1.68631 1.69137 1.69707 1.71402 1.71863 1.72264 1.72396 1.72727 1.73017 1.73909 1.74579 1.74825 1.75235 1.75449 1.75791 1.76232 1.77633 1.78331 1.78973 1.79192 1.79794 1.80170 1.80522 1.80696 1.80747 1.81501 1.82060 1.83559 1.84339 1.84922 1.85694 1.86954 1.87432 1.88489 1.89326 1.90738 1.90849 1.91286 1.91991 1.92702 1.92976 1.93520 1.93855 1.94298 1.95406 1.96363 1.97303 1.97730 1.98107 1.99556 2.00300 2.00832 2.01123 2.01494 2.02323 2.02877 2.03183 2.03792 2.04655 2.06601 2.07353 2.08091 2.08724 2.09482 2.09539 2.09924 2.11226 2.13204 2.14044 2.14190 2.14534 2.16165 2.16332 2.16480 2.17675 2.18687 2.19982 2.20486 2.21603 2.22262 2.22418 2.23652 2.24445 2.24854 2.26268 2.27267 2.28519 2.29146 2.29708 2.30920 2.32712 2.34156 2.35261 2.36565 2.37239 2.38257 2.39259 2.39913 2.41462 2.41940 2.42649 2.43683 2.43895 2.44208 2.44252 2.45274 2.45808 2.47551 2.47840 2.48151 2.48768 2.48906 2.49398 2.49515 2.50114 2.50145 2.50228 2.50871 2.51453 2.51881 2.52173 2.52915 2.53568 2.53627 2.54961 2.55171 2.56235 2.57043 2.57357 2.57765 2.58299 2.58669 2.59459 2.59654 2.60772 2.60892 2.62060 2.62806 2.63908 2.64555 2.65087 2.65397 2.66266 2.66507 2.67001 2.67350 2.68145 2.68480 2.69139 2.69490 2.69686 2.70565 2.71329 2.72042 2.73491 2.73676 2.74246 2.75047 2.76033 2.76517 2.76815 2.77693 2.78089 2.78699 2.81169 2.82072 2.82316 2.83487 2.84627 2.85294 2.85874 2.88105 2.88511 2.89801 2.90500 2.91947 2.92036 2.92150 2.92914 2.93783 2.94428 2.95014 2.96320 2.97283 2.97817 2.98688 2.98976 3.01453 3.03406 3.05530 3.09267 3.10263 3.11388 3.12038 3.12785 3.13531 3.15668 3.16324 3.17098 3.18020 3.20178 3.20925 3.21509 3.22764 3.24676 3.25405 3.27506 3.27818 3.28223 3.34837 3.35930 3.38972 3.40811 3.41582 3.43494 3.49708 3.52100 3.58191 3.63998 3.66620 3.69638 3.71850 3.72103 3.72986 3.74482 3.74613 3.75489 3.76037 3.76266 3.76547 3.77318 3.78018 3.78458 3.80418 3.80650 3.82247 3.82645 3.82860 3.83405 3.84571 3.85693 3.90104 3.94539 3.98662 4.01450 4.01839 4.04365 4.09517 4.14339 4.18139 4.18853 4.26269 4.27316 4.28615 4.29761 4.44267 4.50079 4.83373 5.15420 5.20218 5.42995 5.51883 5.58470 5.67915 7.18102 13.99800 14.00704 14.09109 20.98690 23.49781 23.64959 23.75569 23.77915 23.78667 23.88662 23.90935 23.91001 23.91691 23.91776 23.93838 23.93897 23.94467 23.95078 23.96232 23.96641 23.97996 24.04040 24.05544 24.07335 24.08216 24.16642 43.71155 43.78905 44.01242 49.89445 49.94265 88.04336 163.35747 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 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 Br C H O H C O H H C H C H H H C H H H C H H H C H H H 0.126050 0.165856 -0.005582 -0.414966 0.151288 0.148142 0.379635 -1.026188 -0.706598 0.232015 0.214557 0.283471 -0.710348 0.166516 0.199458 0.161726 -0.796398 0.181746 0.182626 0.169545 0.619309 -0.691132 0.188719 0.205120 0.206964 -0.687236 0.187967 0.207762 0.210973 -0.712223 0.208561 0.206134 0.189984 0.558094 -0.179997 0.146613 0.065639 0.141085 -0.049354 0.045920 0.478127 -0.221190 0.448292 -0.046601 -0.356755 0.180163 0.276396 -0.020160 0.176589 -0.447366 0.162249 0.157881 0.151189 -0.553542 0.162081 0.153794 0.146556 -0.526755 0.147517 0.167073 0.172218 -0.452478 0.169347 0.131681 0.172240 1.00000 -3.1725 5.1372 -3.7034 7.0832 -162.2484 -68.4370 -183.6133 -2.5587 -7.0444 -28.7443 -24.1488 69.6625 -45.5137 -2.5587 -7.0444 -28.7443 15.8225 -268.4040 214.4098 -163.0206 -79.6350 58.7191 8.1042 -85.0092 -0.3267 3.5131 -6446.0710 -10943.2003 -2480.8222 558.2995 151.8421 368.7235 539.8418 352.1752 988.9576 -2824.9501 -1587.9206 -2462.7680 380.1775 152.5675 301.6158 GINC-KIMIK6014 ACATAFFO 2023-09-08T00:00:00.000 0 single point 1 1 Version=EM64L-G09RevD.01 HF=-1502.2305433 RMSD=7.377e-09 Dipole=-1.2130633,0.4024623,-0.5334965 Quadrupole=-17.9540549,51.792394,-33.8383391,-1.9023314,-5.2373333,-21.3706623 PG=C01 [X(C22H38Au1Br1O2P1)] 0 3.366764 0.433444 -1.027903 0 2.386679 -0.22479 -0.271526 0 2.632903 -1.516132 0.205043 0 4.786954 -1.499614 -0.927088 0 1.914429 -2.022705 0.84135 0 5.715522 -2.00367 -1.17907 0 1.197875 0.675226 -0.114925 0 -0.064903 0.168043 0.058782 0 2.930952 1.843697 -1.325372 0 2.676588 1.982151 -2.387224 0 3.69928 2.585759 -1.088123 0 1.690567 2.016567 -0.46748 0 0.499252 3.48098 1.244794 0 1.196028 3.979397 1.930378 0 -0.376073 4.127641 1.137934 0 0.193403 2.540822 1.702746 0 2.072828 4.507876 -0.462542 0 1.482025 5.416821 -0.312128 0 2.955211 4.576054 0.185622 0 2.412924 4.497181 -1.50135 0 -1.339528 -4.041967 0.40993 0 -2.862223 -4.310897 1.399749 0 -3.107751 -5.377211 1.436922 0 -2.706276 -3.937276 2.415723 0 -3.692276 -3.761457 0.946657 0 -0.075789 -5.116787 1.197018 0 -0.42623 -6.153455 1.235353 0 0.852686 -5.066065 0.62093 0 0.121549 -4.761228 2.21235 0 -1.687758 -4.84528 -1.204035 0 -2.50117 -4.315206 -1.707416 0 -0.795087 -4.799072 -1.834015 0 -1.97264 -5.89129 -1.051444 0 -0.665731 -1.808529 0.23782 0 3.833277 -2.147461 -0.132552 0 4.031549 -3.14891 0.239316 0 4.559479 -0.193354 -1.372722 0 5.306635 0.327914 -1.965109 0 -1.631466 1.342867 -0.054209 0 1.226547 3.284039 -0.090052 0 0.291267 3.389478 -1.034247 0 -0.683297 3.874979 -1.837845 0 -1.248294 4.433794 -1.222341 0 -0.286108 4.671534 -2.999637 0 -2.131509 5.328687 -0.1437 0 0.350428 5.492399 -2.647835 0 -2.362926 6.206169 -0.49454 0 -3.354074 4.669784 0.29934 0 -2.983491 3.817431 0.876598 0 -4.153592 4.172483 -0.900821 0 -5.031828 3.609616 -0.567114 0 -4.499767 5.016078 -1.510568 0 -3.541022 3.518296 -1.52976 0 -4.140988 5.601287 1.212262 0 -5.013531 5.082919 1.622992 0 -3.516139 5.946222 2.041842 0 -4.500997 6.47619 0.655623 0 -1.547669 5.229643 -3.648735 0 -2.101278 5.869576 -2.954502 0 -1.280297 5.830673 -4.523784 0 -2.203602 4.413487 -3.968874 0 0.496612 3.754083 -3.924019 0 0.793168 4.298613 -4.825539 0 1.405226 3.382283 -3.441523 0 -0.119228 2.89694 -4.215592