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) 604.0785110000003 1 1 AuxInfo=1/0/N:15,18,4,36,38,3,9,8,14,1,2,12,7,40;50,54,44,42;58,62,48,45;23,27,31,22;35/E:(1,2);2*(1,2);(1,2,3);/CRV:3.3,4.3,5.3,6.3,8.2,9.3,10.3,11.3,13.3;;;;/rA:65nC3C3C3C3HHC3C3CHHCHC3CHHCHHHP4CHHHCHHHCHHHAuC3HC3HBrHOHCOHHCHCHHHCHHHCHHHCHHH/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;s7s9;s12;s12;s14;s15;s15;s14;s18;s18;s18;;s22;s23;s23;s23;s22;s27;s27;s27;s22;s31;s31;s31;s8s22;s3s4;s36;s1s4;s38;s8;s15;;s42;s42;;s44;s45;s45;s48;s44;s50;s50;s50;s44;s54;s54;s54;s48;s58;s58;s58;s48;s62;s62;s62;/rC:2.739,1.8119,-1.3748;1.7892,.9082,-.8677;2.0378,-.4701,-.9508;4.1501,-.0111,-2.0643;1.3274,-1.1831,-.5434;5.0652,-.3752,-2.5221;.6558,1.6448,-.2681;-.4926,1.1118,.1996;2.3236,3.2441,-1.1641;2.077,3.7477,-2.1046;3.1211,3.8235,-.6873;1.0253,3.1309,-.2727;.2284,3.7366,-.7141;1.3354,3.7094,1.0773;1.7928,2.9155,2.1292;1.867,3.3787,3.1131;1.4937,1.8671,2.123;1.278,5.1908,1.1965;.2142,5.4488,1.3129;1.8176,5.5692,2.067;1.6234,5.6894,.2851;-2.0348,-3.0114,.3166;-3.1402,-3.3762,1.7375;-3.4926,-4.4119,1.6902;-2.5961,-3.2186,2.6731;-3.9983,-2.6986,1.7127;-.7209,-4.2917,.4119;-1.1621,-5.2934,.4391;-.0689,-4.2062,-.4622;-.1219,-4.1334,1.3132;-3.0205,-3.4788,-1.1614;-3.8794,-2.8081,-1.2534;-2.4012,-3.3793,-2.0575;-3.3727,-4.5119,-1.0742;-1.2136,-.818,.2627;3.2156,-.9197,-1.5486;3.4122,-1.9867,-1.6073;3.9135,1.3628,-1.9749;4.6406,2.0742,-2.3573;-1.7579,2.4401,.9995;3.0059,2.8119,1.7535;4.3533,2.5795,1.3918;4.9258,3.11,2.022;4.7307,1.1702,1.4968;5.8003,3.967,3.1553;4.0066,.6518,.8642;6.6728,4.2231,2.8076;5.0981,5.1764,3.5518;4.1379,4.8024,3.9232;4.6139,.6972,2.9427;4.8807,-.3624,3.0147;5.289,1.2696,3.5888;3.5915,.8179,3.3157;6.1297,1.0039,.917;6.4014,-.0568,.8933;6.1657,1.3943,-.1033;6.8698,1.533,1.5293;5.8506,5.8656,4.6839;6.8314,6.2135,4.336;5.2906,6.736,5.0419;6.0016,5.1764,5.5202;4.8705,6.0781,2.3412;4.38,5.5278,1.5315;4.2426,6.9345,2.6094;5.8257,6.4635,1.9637;/R:/0/N:15,18,23,27,31,4,36,38,3,9,14,1,2,12,7,8,35,40,22;50,54,44,42;58,62,48,45/E:(1,2)(3,4,5);2*(1,2)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.3,16.3,17.2,19.4;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-91625.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 1 12 12 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 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 1.0078250 12.0000000 12.0000000 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 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 1 0 0 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 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 14 15 18 23 27 31 36 38 44 48 50 54 58 62 5 6 10 11 13 16 17 19 20 21 24 25 26 28 29 30 32 33 34 37 39 41 43 46 47 49 51 52 53 55 56 57 59 60 61 63 64 65 22 42 45 6-311+G(d,p) 35 SDD 40 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 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 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 15 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 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 36 6 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 6 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 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 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 -0.0859899771 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 0 604.0785110000003 AuxInfo=1/0/N:15,18,4,36,38,3,9,8,14,1,2,12,7,40;50,54,44,42;58,62,48,45;23,27,31,22;35/E:(1,2);2*(1,2);(1,2,3);/CRV:3.3,4.3,5.3,6.3,8.2,9.3,10.3,11.3,13.3;;;;/rA:65nC3C3C3C3HHC3C3CHHCHC3CHHCHHHP4CHHHCHHHCHHHAuC3HC3HBrHOHCOHHCHCHHHCHHHCHHHCHHH/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;s7s9;s12;s12;s14;s15;s15;s14;s18;s18;s18;;s22;s23;s23;s23;s22;s27;s27;s27;s22;s31;s31;s31;s8s22;s3s4;s36;s1s4;s38;s8;s15;;s42;s42;;s44;s45;s45;s48;s44;s50;s50;s50;s44;s54;s54;s54;s48;s58;s58;s58;s48;s62;s62;s62;/rC:2.739,1.8119,-1.3748;1.7892,.9082,-.8677;2.0378,-.4701,-.9508;4.1501,-.0111,-2.0643;1.3274,-1.1831,-.5434;5.0652,-.3752,-2.5221;.6558,1.6448,-.268;-.4926,1.1118,.1995;2.3236,3.2441,-1.1641;2.077,3.7477,-2.1046;3.1211,3.8235,-.6873;1.0253,3.1308,-.2727;.2284,3.7366,-.7141;1.3354,3.7094,1.0773;1.7928,2.9155,2.1292;1.867,3.3787,3.1131;1.4937,1.8671,2.123;1.278,5.1908,1.1965;.2142,5.4488,1.3129;1.8176,5.5692,2.067;1.6234,5.6894,.2851;-2.0348,-3.0114,.3166;-3.1402,-3.3762,1.7375;-3.4927,-4.4119,1.6902;-2.5961,-3.2186,2.6731;-3.9983,-2.6986,1.7127;-.7209,-4.2917,.4119;-1.1621,-5.2934,.4391;-.0689,-4.2062,-.4622;-.1219,-4.1334,1.3132;-3.0205,-3.4788,-1.1614;-3.8794,-2.8081,-1.2534;-2.4012,-3.3793,-2.0575;-3.3727,-4.512,-1.0742;-1.2136,-.818,.2627;3.2156,-.9197,-1.5486;3.4122,-1.9867,-1.6073;3.9135,1.3628,-1.9749;4.6406,2.0742,-2.3573;-1.7579,2.4401,.9995;3.006,2.8119,1.7535;4.3533,2.5795,1.3918;4.9258,3.11,2.022;4.7307,1.1702,1.4968;5.8003,3.967,3.1554;4.0066,.6518,.8642;6.6728,4.2231,2.8076;5.0981,5.1764,3.5518;4.1379,4.8024,3.9232;4.6139,.6972,2.9427;4.8807,-.3624,3.0147;5.289,1.2696,3.5888;3.5915,.8179,3.3157;6.1297,1.0039,.917;6.4014,-.0568,.8933;6.1657,1.3943,-.1033;6.8698,1.533,1.5293;5.8506,5.8656,4.6839;6.8314,6.2135,4.336;5.2906,6.736,5.0419;6.0016,5.1764,5.5201;4.8705,6.0781,2.3412;4.38,5.5278,1.5315;4.2426,6.9345,2.6094;5.8257,6.4635,1.9637;/R:/0/N:15,18,23,27,31,4,36,38,3,9,14,1,2,12,7,8,35,40,22;50,54,44,42;58,62,48,45/E:(1,2)(3,4,5);2*(1,2)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.3,16.3,17.2,19.4;; 0.1824252 0.0602353 0.0533699 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= 780 785 789 795 796 MxSgAt= 65 MxSgA2= 65. 1 Closed 1 1 1 -1498.58208035709 -1499.77858643812 -1.196506081030 -1500.25110888218 -0.472522444069 -1495.10891239186 5.142196490329 -1501.96699950661 -6.858087114755 -1502.20376906176 -0.236769555152 -1502.23155237720 -0.027783315434 -1502.24017551693 -0.008623139732 -1502.24211518595 -0.001939669026 -1502.24220511745 -0.000089931495 -1502.24221759353 -0.000012476083 -1502.24221929179 -0.000001698259 -1502.24221952429 -0.000000232500 -1502.24221953941 -0.000000015120 -1502.24221954194 -0.000000002534 -1502.24221954223 -0.000000000285 -1502.24221954243 -0.000000000200 -1502.24221954211 0.000000000318 -1502.24221954217 -0.000000000055 -1502.24221954 19 1.397582511052e+03 -9.394497393509e+03 3.521413499408e+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. PT10829.200S Fri Sep 8 20:06:42 2023 -10.24696 -10.22552 -10.22349 -10.20784 -10.20758 -10.20270 -10.20134 -10.20056 -10.20013 -10.19267 -10.19206 -10.19194 -10.19178 -10.19155 -10.19125 -10.19089 -10.18078 -10.17732 -10.17661 -10.17535 -6.59667 -4.75772 -4.75770 -4.75528 -4.17275 -2.36099 -2.33969 -2.33931 -1.06952 -1.05395 -0.91052 -0.87390 -0.82883 -0.80214 -0.79847 -0.79700 -0.79534 -0.77283 -0.75022 -0.74262 -0.72440 -0.72018 -0.71950 -0.71149 -0.70871 -0.66533 -0.63975 -0.63144 -0.62965 -0.60024 -0.58143 -0.57510 -0.55318 -0.54093 -0.51924 -0.51093 -0.50484 -0.50314 -0.49556 -0.49310 -0.48556 -0.47373 -0.47037 -0.46403 -0.46026 -0.45571 -0.45548 -0.45494 -0.44933 -0.44532 -0.44344 -0.43846 -0.42926 -0.42918 -0.42833 -0.41849 -0.41405 -0.41382 -0.40878 -0.40750 -0.40554 -0.40181 -0.39505 -0.39144 -0.38758 -0.38243 -0.38044 -0.37916 -0.37355 -0.37239 -0.36722 -0.36530 -0.35810 -0.35612 -0.35159 -0.34262 -0.32366 -0.31957 -0.31649 -0.31402 -0.31285 -0.30689 -0.30622 -0.29612 -0.28394 -0.26957 -0.25526 -0.23026 -0.11072 -0.06610 -0.03613 -0.03096 -0.01897 -0.01749 -0.01328 -0.01020 -0.00225 0.00130 0.00242 0.01222 0.01442 0.01704 0.02132 0.02254 0.02484 0.02873 0.03099 0.03282 0.03467 0.03546 0.03789 0.03981 0.04192 0.04441 0.04491 0.04873 0.05064 0.05271 0.05324 0.05911 0.06142 0.06217 0.06521 0.06805 0.07189 0.07329 0.07421 0.07605 0.08019 0.08065 0.08392 0.08510 0.08781 0.09100 0.09423 0.09618 0.09708 0.09839 0.10187 0.10307 0.10464 0.10527 0.10873 0.11033 0.11320 0.11654 0.11811 0.12042 0.12302 0.12622 0.12806 0.12901 0.13097 0.13554 0.13727 0.13859 0.13965 0.14134 0.14423 0.14547 0.14702 0.14933 0.14960 0.15220 0.15427 0.15539 0.15732 0.16100 0.16258 0.16685 0.16860 0.16933 0.17266 0.17614 0.17836 0.17896 0.18042 0.18397 0.18568 0.18627 0.19111 0.19153 0.19216 0.19489 0.19840 0.20017 0.20215 0.20293 0.20570 0.20801 0.20900 0.21131 0.21342 0.21422 0.21682 0.21876 0.21995 0.22467 0.22585 0.22946 0.23124 0.23328 0.23498 0.23892 0.24073 0.24299 0.24514 0.24661 0.24813 0.25123 0.25346 0.25440 0.25654 0.25779 0.26139 0.26295 0.26431 0.26705 0.27094 0.27224 0.27375 0.27562 0.28152 0.28359 0.28643 0.28795 0.28845 0.29157 0.29320 0.29609 0.29945 0.30236 0.30549 0.30776 0.30991 0.31140 0.31527 0.31770 0.31881 0.32430 0.32783 0.32913 0.33281 0.33572 0.34034 0.34320 0.34837 0.35087 0.35686 0.36081 0.36422 0.36799 0.37412 0.37815 0.38060 0.38708 0.39121 0.39882 0.40158 0.41045 0.41248 0.41764 0.42067 0.42161 0.42992 0.43589 0.44125 0.45651 0.46295 0.47076 0.47637 0.48108 0.48765 0.49375 0.49762 0.50020 0.50626 0.50940 0.51021 0.51617 0.51753 0.51868 0.52068 0.52178 0.52587 0.53258 0.53577 0.53842 0.54264 0.54522 0.54791 0.54994 0.55217 0.55935 0.56457 0.56563 0.56861 0.57410 0.57712 0.58408 0.58709 0.58883 0.59091 0.59695 0.60017 0.60438 0.60823 0.61460 0.61897 0.62117 0.62262 0.62885 0.63192 0.63413 0.63483 0.63702 0.63829 0.64088 0.64590 0.64729 0.65043 0.65191 0.65532 0.65593 0.66435 0.66654 0.66922 0.67136 0.67197 0.67642 0.67920 0.68147 0.68333 0.68937 0.69534 0.69713 0.69895 0.70424 0.70643 0.71162 0.71240 0.71581 0.72133 0.72184 0.72748 0.72969 0.73414 0.73643 0.73894 0.74211 0.74553 0.74744 0.75428 0.75797 0.76279 0.76502 0.77318 0.77939 0.78438 0.78946 0.79491 0.79584 0.79952 0.80434 0.80671 0.81086 0.81649 0.82077 0.82551 0.83168 0.83314 0.83688 0.84111 0.84765 0.85118 0.85807 0.86320 0.87188 0.87839 0.89700 0.90514 0.91070 0.91630 0.91743 0.92887 0.93700 0.93939 0.94235 0.94807 0.95161 0.95788 0.96641 0.97033 0.97614 0.98764 0.98951 0.99397 0.99653 1.00187 1.01372 1.01591 1.01999 1.03217 1.03769 1.04480 1.04947 1.05391 1.06629 1.06722 1.07746 1.08422 1.09248 1.09529 1.10123 1.10920 1.11587 1.11835 1.12368 1.13723 1.14104 1.15769 1.16378 1.17800 1.19136 1.20505 1.20832 1.21439 1.22301 1.22548 1.23282 1.23661 1.23908 1.24672 1.26120 1.27930 1.28504 1.30409 1.30822 1.32399 1.33578 1.34770 1.35633 1.36383 1.36918 1.38858 1.39725 1.40472 1.42517 1.42727 1.42914 1.43048 1.43318 1.43904 1.43973 1.44232 1.44502 1.44762 1.45817 1.46044 1.46474 1.47629 1.48487 1.49110 1.49691 1.50375 1.50861 1.51489 1.52306 1.52772 1.53099 1.53494 1.53960 1.54627 1.55325 1.55571 1.55984 1.56154 1.56415 1.56481 1.56551 1.56823 1.57047 1.57653 1.58385 1.58555 1.58730 1.59499 1.59827 1.60230 1.60612 1.61263 1.61608 1.62057 1.62426 1.62785 1.63224 1.63737 1.64003 1.64436 1.64690 1.64866 1.65449 1.65806 1.66617 1.67196 1.68131 1.68516 1.68929 1.69909 1.70696 1.71748 1.71984 1.72192 1.72531 1.72743 1.73230 1.73934 1.74496 1.75000 1.75119 1.75556 1.76399 1.77043 1.77291 1.78287 1.78789 1.79333 1.79693 1.80492 1.80821 1.81783 1.82366 1.82457 1.83258 1.84162 1.85279 1.86302 1.87737 1.88444 1.88755 1.88890 1.90208 1.90677 1.90971 1.91365 1.92413 1.93087 1.93495 1.94118 1.95023 1.95565 1.96132 1.96701 1.97520 1.97920 1.99011 1.99381 2.00214 2.01176 2.01700 2.02386 2.03180 2.03257 2.03658 2.04054 2.05702 2.06459 2.07121 2.07394 2.08469 2.09584 2.09650 2.09998 2.10357 2.12186 2.13346 2.13818 2.14221 2.15980 2.16355 2.16456 2.16895 2.17640 2.20578 2.21606 2.22244 2.22481 2.22793 2.23440 2.24702 2.25414 2.26286 2.28704 2.29217 2.29800 2.30234 2.31605 2.32349 2.34457 2.35620 2.36192 2.37446 2.39364 2.39870 2.41231 2.41739 2.42861 2.43210 2.43487 2.43722 2.44262 2.44495 2.45054 2.45879 2.47163 2.47485 2.48006 2.48075 2.48507 2.48877 2.49409 2.49561 2.49632 2.50041 2.50565 2.51062 2.51588 2.52096 2.52747 2.53693 2.54147 2.55397 2.56557 2.56992 2.57619 2.58045 2.58329 2.59110 2.59373 2.60640 2.61719 2.61918 2.62273 2.62528 2.63864 2.64645 2.65239 2.65685 2.66371 2.66859 2.67647 2.68498 2.68690 2.69012 2.69563 2.69708 2.70441 2.71829 2.73045 2.73795 2.74665 2.75180 2.76015 2.76704 2.77106 2.77624 2.78727 2.79187 2.80501 2.81182 2.82222 2.82794 2.83541 2.84576 2.86194 2.87949 2.88195 2.88385 2.89405 2.90687 2.90895 2.92131 2.92578 2.93039 2.93970 2.94305 2.95243 2.95798 2.96731 2.97429 2.99303 3.00134 3.00324 3.01266 3.03946 3.04376 3.07359 3.08449 3.09927 3.10448 3.11899 3.12989 3.13382 3.14932 3.16048 3.16990 3.17561 3.19663 3.20141 3.22168 3.24304 3.26905 3.27505 3.28026 3.28084 3.31148 3.33847 3.39317 3.39705 3.41470 3.43250 3.44897 3.49124 3.54834 3.59390 3.62767 3.66911 3.69733 3.71977 3.72030 3.72106 3.74529 3.74723 3.75363 3.75911 3.76292 3.76763 3.77524 3.78156 3.78611 3.79385 3.79875 3.80719 3.82040 3.82961 3.83199 3.83679 3.84600 3.95991 3.97893 4.01385 4.03330 4.04342 4.06884 4.14434 4.15059 4.18315 4.19667 4.26760 4.27410 4.28376 4.30605 4.35652 4.50710 4.84004 5.12840 5.24948 5.42665 5.51082 5.58052 5.67319 7.18098 13.99929 14.01104 14.09333 20.55914 23.53996 23.72690 23.76483 23.78122 23.80459 23.84676 23.91059 23.91103 23.91820 23.92167 23.93654 23.94069 23.95825 23.96346 23.96804 23.97421 23.99504 24.05736 24.07400 24.08896 24.15840 24.16963 43.71970 43.81759 44.02923 49.90237 49.96134 88.05838 163.35723 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 H C C 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 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 0.094164 0.204100 -0.185245 -0.270956 0.155897 0.147624 0.505769 -0.884997 -0.431900 0.203125 0.192520 -0.403158 0.215431 0.972993 -1.500110 0.218378 0.246754 -0.558994 0.231302 0.190889 0.197502 0.562636 -0.681883 0.186844 0.204144 0.206144 -0.675994 0.185597 0.206923 0.207912 -0.724950 0.208322 0.204974 0.189844 0.419114 -0.015487 0.144382 -0.210729 0.136638 -0.072841 0.366646 -0.155969 0.374533 0.191698 -0.309198 0.209106 0.264839 0.017896 0.174066 -0.545340 0.164960 0.174943 0.152620 -0.698318 0.166655 0.167262 0.149328 -0.604238 0.147387 0.158271 0.155298 -0.410559 0.146471 0.165694 0.153269 1.00000 11.7474 6.5706 6.5285 14.9598 -118.1464 -90.1419 -181.1308 74.8431 25.1396 26.3628 11.6600 39.6644 -51.3244 74.8431 25.1396 26.3628 -512.9971 -371.6529 -350.2110 -70.7985 -5.0663 -4.6659 -218.4995 -135.2183 28.8043 140.7453 -10488.4741 -8915.6540 -3945.4070 -2288.4569 -784.5954 -2350.9512 -902.5702 -1322.7528 -1498.0110 -2553.0561 -2438.2264 -2028.4648 118.5443 184.6875 -899.1162 GINC-KIMIK6008 ACATAFFO 2023-09-08T00:00:00.000 0 single point 1 1 Version=EM64L-G09RevD.01 HF=-1502.2422195 RMSD=2.728e-09 Dipole=1.2027114,0.437616,1.1923991 Quadrupole=8.6688982,29.4895403,-38.1584385,55.6440032,18.6907117,19.6000724 PG=C01 [X(C22H38Au1Br1O2P1)] 0 2.739009 1.811907 -1.374775 0 1.789234 0.908178 -0.867716 0 2.037838 -0.470078 -0.950803 0 4.150077 -0.011138 -2.064302 0 1.327435 -1.183142 -0.543425 0 5.06524 -0.37525 -2.522064 0 0.655804 1.644793 -0.268046 0 -0.492612 1.111761 0.199548 0 2.323595 3.244056 -1.164096 0 2.077035 3.747714 -2.104589 0 3.121101 3.823514 -0.68733 0 1.025305 3.130849 -0.272725 0 0.228363 3.736625 -0.714096 0 1.335431 3.709425 1.077293 0 1.792827 2.915504 2.129219 0 1.866974 3.378664 3.113083 0 1.493699 1.867059 2.12303 0 1.277968 5.190775 1.196518 0 0.214201 5.448811 1.312915 0 1.817596 5.569185 2.066983 0 1.623437 5.689354 0.285134 0 -2.034771 -3.011412 0.316569 0 -3.140198 -3.376236 1.73753 0 -3.492654 -4.411865 1.690221 0 -2.596069 -3.218628 2.673097 0 -3.998342 -2.698615 1.71271 0 -0.720878 -4.291718 0.411915 0 -1.162079 -5.293379 0.439144 0 -0.068944 -4.206159 -0.462179 0 -0.121855 -4.133398 1.313241 0 -3.020468 -3.47881 -1.161432 0 -3.879445 -2.808111 -1.253362 0 -2.401178 -3.379307 -2.057527 0 -3.37272 -4.511952 -1.074221 0 -1.213592 -0.818002 0.262745 0 3.215564 -0.91975 -1.548577 0 3.412205 -1.986703 -1.607308 0 3.913462 1.362835 -1.974874 0 4.640566 2.074233 -2.357298 0 -1.757899 2.440124 0.999501 0 3.005952 2.811903 1.753468 0 4.353253 2.579543 1.391825 0 4.925764 3.110045 2.022034 0 4.730681 1.17023 1.496835 0 5.800325 3.966983 3.155351 0 4.006565 0.651809 0.864216 0 6.672816 4.223077 2.807644 0 5.098094 5.176401 3.551778 0 4.137944 4.802361 3.923214 0 4.613926 0.697205 2.942736 0 4.880729 -0.362443 3.014662 0 5.288987 1.269563 3.588808 0 3.59148 0.817931 3.315745 0 6.129722 1.00389 0.916997 0 6.401424 -0.056789 0.893286 0 6.165682 1.394321 -0.103349 0 6.869807 1.532966 1.529298 0 5.850592 5.865635 4.683899 0 6.831435 6.213485 4.336026 0 5.290612 6.736024 5.041945 0 6.001562 5.176395 5.520145 0 4.870538 6.078089 2.341192 0 4.380001 5.527844 1.531475 0 4.242592 6.934481 2.609402 0 5.82568 6.463508 1.963661