Gaussian 09 13-Jun-2025 Gaussian 09 24-Apr-2013 ES64L-G09RevD.01 UB3LYP Gen SP #p b3lyp/gen scf=(conver=6) scrf=(smd,solvent=toluene) 5D 7F nosymm empiricaldispersion=gd3 int(acc2e=11,grid=ultrafine) scf(MaxCycle=256) guess=read geom=check 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 0 561.7905 AuxInfo=1/1/N:6,17,10,12,9,13,3,14,5,8,2,4,22,23;40,41,58,54,56,52,53,38,51,39,43,42;24,25,33,29,31,27,28,26;37;1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14);(1,2)(4,5)(6,7);(4,5)(6,7);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13-1,14-1;3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1;1.1,2.2,3.3,4.3,5.3,6.3,7.3,8.3;;/rA:61nCuC3C3C3C3C3HC3C3C3HC3C3C3HHC3HHHHNNC2C2C3C3C3C3HC3HC3HHHBrC3C3CCO1NHHHHHHHC3C3C3C3HC3HC3HHH/rB:;;s2;s2;s3;s3;s4;s5;s5s6;s6;s8;s8s9;;s9;s10;s12s14;s12;s13;s14;s17;s1s2s3;s1s4s14;s1;s24;s25;s26;s26;s27;s27;s28;s28;s29s31;s29;s31;s33;s1;;s38;s38;s38;s39;s39;s40;s40;s40;s41;s41;s41;s43;s43;s51;s51;s52;s52;s53;s53;s54s56;s54;s56;s58;/rC:.0715,.55,-1.5541;-.4725,-2.333,-1.6629;.9375,-1.8864,.1164;-1.2266,-1.8375,-2.7857;-.4987,-3.7181,-1.3701;.9694,-3.245,.4815;1.5011,-1.1532,.6824;-1.9817,-2.7291,-3.5864;-1.2746,-4.5987,-2.1984;.2537,-4.1621,-.2588;1.5609,-3.5407,1.3408;-2.6928,-2.168,-4.6727;-1.9869,-4.1268,-3.2615;-1.851,-.0029,-4.0458;-1.2819,-5.6578,-1.9562;.2593,-5.2182,-.0019;-2.6276,-.8073,-4.903;-3.2848,-2.8135,-5.3161;-2.5699,-4.8033,-3.8802;-1.7734,1.0724,-4.1808;-3.163,-.3495,-5.7282;.2396,-1.4359,-.9233;-1.1745,-.5082,-3.0246;-.2904,2.3157,-2.1354;-.5716,3.4352,-2.5568;-.8925,4.7414,-3.0426;-2.0003,5.453,-2.5344;-.1084,5.354,-4.0437;-2.3077,6.7261,-3.01;-2.6105,4.995,-1.7613;-.4221,6.6272,-4.5144;.7493,4.8188,-4.4409;-1.5222,7.3204,-4.0016;-3.1642,7.2577,-2.6026;.1968,7.0816,-5.2843;-1.7641,8.3141,-4.3693;1.8895,1.4226,.0741;3.7983,1.21,1.9114;3.0284,.2836,2.7786;4.892,.5732,1.1051;3.9927,2.6579,2.2795;3.0844,-.9457,2.6314;2.2568,.8802,3.7574;4.6141,-.4297,.7781;5.149,1.1839,.2343;5.8036,.4786,1.7202;3.0624,3.1895,2.5069;4.6555,2.7502,3.1561;4.4684,3.1986,1.4558;2.2318,1.8903,3.7528;1.3875,.287,4.6896;.6159,1.1542,5.4857;1.266,-1.1011,4.8772;-.2576,.6495,6.4441;.7045,2.2296,5.3449;.3845,-1.5905,5.8424;1.8586,-1.7701,4.2704;-.3812,-.7299,6.6306;-.8439,1.3394,7.0453;.3014,-2.6662,5.9774;-1.0627,-1.1254,7.3784;/R:/0/N:33,29,31,6,17,27,28,10,12,9,13,25,24,3,14,26,5,8,2,4,37,1,22,23;40,41,58,54,56,52,53,38,51,39,43,42/E:(2,3)(4,5)(6,7)(8,9)(10,11)(14,15)(17,18)(19,20)(23,24);(1,2)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.4;3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1 g09 /aplic/Gaussian/g09d01_prebuilt/g09/l1.exe "/scratch/3395904.1.iqtc09bis.q/Gau-86789.inp" -scrdir="/scratch/3395904.1.iqtc09bis.q/" chk=os_ts_xat_5.chk mem=6GB nprocshared=16 #p b3lyp/gen scf=(conver=6) scrf=(smd,solvent=toluene) 5D 7F nosymm em 1/29=2,38=1/1 2/12=2,15=1,40=1/2 3/5=7,8=11,11=2,14=-4,16=1,25=1,30=1,70=32201,72=13,74=-5,75=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,6=6,7=256,38=6,53=13,87=11/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Title Redundant internal coordinates found in file. 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 63 12 12 12 12 12 1 12 12 12 1 12 12 12 1 1 12 1 1 1 1 14 14 12 12 12 12 12 12 1 12 1 12 1 1 1 79 12 12 12 12 16 14 1 1 1 1 1 1 1 12 12 12 12 1 12 1 12 1 1 1 62.9295992 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 1 0 0 0 1 0 0 0 1 1 0 1 1 1 1 2 2 0 0 0 0 0 0 1 0 1 0 1 1 1 3 0 0 0 0 0 2 1 1 1 1 1 1 1 0 0 0 0 1 0 1 0 1 1 1 -17.6900000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -4.5500000 -4.5500000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -5.6000000 -4.5500000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 (Enter /aplic/Gaussian/g09d01_prebuilt/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. NBasis= 1810 RedAO= T EigKep= 1.11D-06 NBF= 1810 NBsUse= 1794 1.00D-06 EigRej= 9.34D-07 NBFU= 1794 (5D, 7F) 7 11 15 16 18 19 20 21 30 32 34 35 36 44 45 46 47 48 49 50 55 57 59 60 61 S 3 1.00 3.4061341000e+01 5.1235746000e+00 1.1646626000e+00 6.0251978000e-03 4.5021094000e-02 2.0189726000e-01 S 1 1.00 3.2723041000e-01 1.0000000000e+00 S 1 1.00 1.0307241000e-01 1.0000000000e+00 P 1 1.00 1.4070000000e+00 1.0000000000e+00 P 1 1.00 3.8800000000e-01 1.0000000000e+00 P 1 1.00 9.5774129632e-02 1.0000000000e+00 D 1 1.00 1.0570000000e+00 1.0000000000e+00 2 3 4 5 6 8 9 10 12 13 14 17 24 25 26 27 28 29 31 33 38 39 40 41 51 52 53 54 56 58 S 6 1.00 1.3575349682e+04 2.0352333680e+03 4.6322562359e+02 1.3120019598e+02 4.2853015891e+01 1.5584185766e+01 2.2245814352e-04 1.7232738252e-03 8.9255715314e-03 3.5727984502e-02 1.1076259931e-01 2.4295627626e-01 S 2 1.00 6.2067138508e+00 2.5764896527e+00 4.1440263448e-01 2.3744968655e-01 S 1 1.00 5.7696339419e-01 1.0000000000e+00 S 1 1.00 2.2972831358e-01 1.0000000000e+00 S 1 1.00 9.5164440028e-02 1.0000000000e+00 S 1 1.00 4.8475401370e-02 1.0000000000e+00 P 4 1.00 3.4697232244e+01 7.9582622826e+00 2.3780826883e+00 8.1433208183e-01 5.3333657805e-03 3.5864109092e-02 1.4215873329e-01 3.4270471845e-01 P 1 1.00 2.8887547253e-01 4.6445822433e-01 P 1 1.00 1.0056823671e-01 2.4955789874e-01 D 1 1.00 1.0970000000e+00 1.0000000000e+00 D 1 1.00 3.1800000000e-01 1.0000000000e+00 D 1 1.00 9.0985336424e-02 1.0000000000e+00 F 1 1.00 7.6100000000e-01 1.0000000000e+00 22 23 43 S 6 1.00 1.9730800647e+04 2.9578958745e+03 6.7322133595e+02 1.9068249494e+02 6.2295441898e+01 2.2654161182e+01 2.1887984991e-04 1.6960708803e-03 8.7954603538e-03 3.5359382605e-02 1.1095789217e-01 2.4982972552e-01 S 2 1.00 8.9791477428e+00 3.6863002370e+00 4.0623896148e-01 2.4338217176e-01 S 1 1.00 8.4660076805e-01 1.0000000000e+00 S 1 1.00 3.3647133771e-01 1.0000000000e+00 S 1 1.00 1.3647653675e-01 1.0000000000e+00 S 1 1.00 6.8441605847e-02 1.0000000000e+00 P 4 1.00 4.9200380510e+01 1.1346790537e+01 3.4273972411e+00 1.1785525134e+00 5.5552416751e-03 3.8052379723e-02 1.4953671029e-01 3.4949305230e-01 P 1 1.00 4.1642204972e-01 4.5843153697e-01 P 1 1.00 1.4260826011e-01 2.4428771672e-01 D 1 1.00 1.6540000000e+00 1.0000000000e+00 D 1 1.00 4.6900000000e-01 1.0000000000e+00 D 1 1.00 1.2829642058e-01 1.0000000000e+00 F 1 1.00 1.0930000000e+00 1.0000000000e+00 42 S 6 1.00 2.7032382631e+04 4.0523871392e+03 9.2232722710e+02 2.6124070989e+02 8.5354641351e+01 3.1035035245e+01 2.1726302465e-04 1.6838662199e-03 8.7395616265e-03 3.5239968808e-02 1.1153519115e-01 2.5588953961e-01 S 2 1.00 1.2260860728e+01 4.9987076005e+00 3.9768730901e-01 2.4627849430e-01 S 1 1.00 1.1703108158e+00 1.0000000000e+00 S 1 1.00 4.6474740994e-01 1.0000000000e+00 S 1 1.00 1.8504536357e-01 1.0000000000e+00 S 1 1.00 7.0288026270e-02 1.0000000000e+00 P 4 1.00 6.3274954801e+01 1.4627049379e+01 4.4501223456e+00 1.5275799647e+00 6.0685103418e-03 4.1912575824e-02 1.6153841088e-01 3.5706951311e-01 P 1 1.00 5.2935117943e-01 4.4794207502e-01 P 1 1.00 1.7478421270e-01 2.4446069663e-01 P 1 1.00 5.1112745706e-02 1.0000000000e+00 D 1 1.00 2.3140000000e+00 1.0000000000e+00 D 1 1.00 6.4500000000e-01 1.0000000000e+00 D 1 1.00 1.4696477366e-01 1.0000000000e+00 F 1 1.00 1.4280000000e+00 1.0000000000e+00 1 S 8 1.00 3.7751879923e+05 5.6589984311e+04 1.2878711706e+04 3.6453752143e+03 1.1870072945e+03 4.2646421902e+02 1.6570660164e+02 6.5598942707e+01 2.2811766128e-04 1.7688035931e-03 9.1993460227e-03 3.7411016434e-02 1.2189873737e-01 2.8983900714e-01 4.1531872174e-01 2.1905799287e-01 S 4 1.00 4.1441265811e+02 1.2832056039e+02 2.0622089750e+01 8.7821226045e+00 -2.4682525053e-02 -1.1716827406e-01 5.5301315941e-01 5.2242718609e-01 S 2 1.00 1.3741372006e+01 2.2431246833e+00 -2.2736061821e-01 7.1761210873e-01 S 1 1.00 8.9370549079e-01 1.0000000000e+00 S 1 1.00 1.0836699534e-01 1.0000000000e+00 S 1 1.00 3.8806178058e-02 1.0000000000e+00 P 6 1.00 2.0347596692e+03 4.8190468106e+02 1.5467482963e+02 5.7740576969e+01 2.3099052811e+01 9.3882478591e+00 2.3524822298e-03 1.9134070751e-02 9.0171105278e-02 2.6063284735e-01 4.2093485770e-01 2.4344615121e-01 P 3 1.00 3.7596171210e+01 5.1240690810e+00 2.0119996085e+00 -2.8991094530e-02 5.4919083831e-01 9.3793330488e-01 P 1 1.00 7.3860686002e-01 1.0000000000e+00 P 1 1.00 2.7110000000e-01 1.0000000000e+00 P 1 1.00 9.9540000000e-02 1.0000000000e+00 P 1 1.00 3.4015997020e-02 1.0000000000e+00 D 4 1.00 7.4129460637e+01 2.1359842587e+01 7.4995240537e+00 2.7601394169e+00 1.4363216676e-02 8.6628177096e-02 2.5631430541e-01 4.0374062368e-01 D 1 1.00 9.5362061236e-01 3.9427042447e-01 D 1 1.00 2.8420862520e-01 2.3091146816e-01 D 1 1.00 8.5000000000e-02 1.0000000000e+00 F 1 1.00 4.9360000000e+00 1.0000000000e+00 F 1 1.00 1.2090000000e+00 1.0000000000e+00 G 1 1.00 3.2450000000e+00 1.0000000000e+00 37 S 8 1.00 5.6507325256e+05 8.4701723179e+04 1.9276271900e+04 5.4564284576e+03 1.7769503500e+03 6.3919398276e+02 2.4878823961e+02 9.8678305494e+01 2.3660314690e-04 1.8348332508e-03 9.5465849860e-03 3.8877142153e-02 1.2718314231e-01 3.0437662191e-01 4.4490940497e-01 2.4381643058e-01 S 4 1.00 6.0607824568e+02 1.8845598484e+02 3.1497144506e+01 1.3736008320e+01 -2.6527158709e-02 -1.2484584809e-01 5.6468683559e-01 5.5555268564e-01 S 2 1.00 2.1203212766e+01 3.7616420178e+00 -2.4940920493e-01 7.1213119743e-01 S 1 1.00 1.7735933962e+00 1.0000000000e+00 S 1 1.00 4.5197413664e-01 1.0000000000e+00 S 1 1.00 1.6613377099e-01 1.0000000000e+00 S 1 1.00 5.2769579657e-02 1.0000000000e+00 P 6 1.00 3.0196955723e+03 7.1535481126e+02 2.2998328751e+02 8.6167844615e+01 3.4667870802e+01 1.4113870307e+01 2.4971049798e-03 2.0419267596e-02 9.6897148309e-02 2.8053901252e-01 4.4606390473e-01 2.4410073923e-01 P 4 1.00 5.7085653082e+01 8.8193845840e+00 3.9340302872e+00 1.7998830384e+00 -2.1855950710e-02 3.2707075320e-01 5.7855229520e-01 3.3570987698e-01 P 1 1.00 6.6899410512e-01 1.0000000000e+00 P 1 1.00 2.7136238231e-01 1.0000000000e+00 P 1 1.00 1.0083790243e-01 1.0000000000e+00 P 1 1.00 2.9005224647e-02 1.0000000000e+00 D 5 1.00 1.6885370257e+02 4.9977949919e+01 1.8274913338e+01 7.2455694631e+00 2.8562315025e+00 8.9663981988e-03 6.2062059316e-02 2.1474732384e-01 4.0335336746e-01 4.2208813080e-01 D 1 1.00 1.0459621144e+00 1.7874813267e-01 D 1 1.00 5.6865655000e-01 1.0000000000e+00 D 1 1.00 2.2031490000e-01 1.0000000000e+00 D 1 1.00 7.5865567476e-02 1.0000000000e+00 F 1 1.00 5.7083312000e-01 1.0000000000e+00 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 61 61 61 1.00e+00 60 T Grimme-D3 -0.0662138068 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Toluene 2.374100 2.238315 0.0900245 0.0626999 0.0439702 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1913 1913 1913 1913 1913 MxSgAt= 61 MxSgA2= 61. 1 open 1 1 1 -2083.79944622626 -3239.40375141697 -1155.604305190713 -5299.36822261120 -2059.964471194233 -4657.09596673310 642.272255878102 -5121.49075112254 -464.394784389435 -5366.77429299515 -245.283541872612 -5010.77286656435 356.001426430799 -5472.10180354745 -461.328936983100 -5451.53943866615 20.562364881298 -5605.39938176197 -153.859943095822 -5554.48836583284 50.911015929134 -5557.59513227155 -3.106766438714 -5606.26069239872 -48.665560127169 -5610.61420271103 -4.353510312309 -5612.74900589075 -2.134803179719 -5613.06501465955 -0.316008768797 -5613.10499650384 -0.039981844295 -5613.12630892731 -0.021312423465 -5613.12919570048 -0.002886773169 -5613.13081093752 -0.001615237044 -5613.13339095258 -0.002580015058 -5613.13444946118 -0.001058508600 -5613.13454313133 -0.000093670156 -5613.13455152654 -0.000008395202 -5613.13455513016 -0.000003603622 -5613.13455586582 -0.000000735665 -5613.13455591998 -0.000000054157 -5613.13455593400 -0.000000014021 -5613.13455593880 -0.000000004795 -5613.13455594012 -0.000000001328 -5613.13455593939 0.000000000733 -5613.13455594220 -0.000000002810 -5613.13455594 32 0.0000 5.598535546460e+03 -2.290620826905e+04 6.905413917029e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 12881757 IEndB= 12881757 NGot= 805306368 MDV= 796748692 LenX= 796748692 LenY= 792490660 Requested convergence on RMS density matrix=1.00D-06 within 256 cycles. Requested convergence on MAX density matrix=1.00D-04. Requested convergence on energy=1.00D-04. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.0000 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 Cu C C C C C H C C C H C C C H H C H H H H N N C C C C C C H C H C H H H Br C C C C O N H H H H H H H C C C C H C H C H H H 63 13 13 13 13 13 1 13 13 13 1 13 13 13 1 1 13 1 1 1 1 14 14 13 13 13 13 13 13 1 13 1 13 1 1 1 79 13 13 13 13 17 14 1 1 1 1 1 1 1 13 13 13 13 1 13 1 13 1 1 1 0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00007 0.00011 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00026 -0.00006 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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4.40637 4.41023 4.41100 4.41972 4.42396 4.42919 4.43668 4.44312 4.44455 4.45301 4.45606 4.46689 4.47351 4.48291 4.48296 4.48600 4.49040 4.49634 4.49763 4.50296 4.50562 4.50745 4.51808 4.52497 4.52988 4.54123 4.54464 4.54943 4.55507 4.56125 4.56599 4.58605 4.59615 4.60315 4.61496 4.61727 4.62058 4.64702 4.66380 4.66773 4.67315 4.67702 4.68128 4.68540 4.69356 4.70776 4.71040 4.71318 4.71679 4.72035 4.72465 4.72953 4.73347 4.73493 4.73872 4.74699 4.75100 4.76122 4.76746 4.76891 4.76918 4.77862 4.78555 4.78812 4.79494 4.79747 4.80789 4.80985 4.82962 4.83309 4.83375 4.83433 4.83612 4.85318 4.85600 4.86093 4.86193 4.86411 4.86838 4.88234 4.89038 4.89288 4.89618 4.90197 4.91109 4.91727 4.93048 4.93317 4.93552 4.94080 4.94651 4.96021 4.96455 4.97176 4.97462 4.99170 4.99843 5.00662 5.01465 5.01810 5.01840 5.02342 5.02816 5.03137 5.03691 5.06505 5.07889 5.07979 5.09094 5.09396 5.10719 5.12777 5.13105 5.13641 5.14468 5.15481 5.15742 5.15992 5.16906 5.17414 5.18282 5.19779 5.20475 5.22066 5.22614 5.23056 5.24278 5.24860 5.25291 5.26162 5.26399 5.26923 5.27123 5.27212 5.27547 5.28548 5.28684 5.29879 5.30289 5.31253 5.31576 5.32300 5.33406 5.33677 5.34642 5.35613 5.36456 5.37898 5.38041 5.38578 5.38729 5.39418 5.39809 5.40829 5.41108 5.43136 5.43547 5.43748 5.44440 5.44801 5.45371 5.45709 5.46503 5.47166 5.48565 5.48925 5.49607 5.52980 5.53532 5.54784 5.55345 5.56530 5.57290 5.57489 5.59594 5.59998 5.60528 5.61973 5.63203 5.63771 5.65692 5.66605 5.66945 5.67612 5.68549 5.69829 5.70966 5.73209 5.74616 5.74744 5.76006 5.76257 5.76903 5.76995 5.78992 5.79478 5.81612 5.83613 5.86145 5.87115 5.87319 5.88168 5.88288 5.93437 5.94640 5.95148 6.01723 6.02554 6.03333 6.04833 6.05777 6.08726 6.09720 6.11355 6.12009 6.16138 6.18916 6.20098 6.20789 6.22697 6.23192 6.27301 6.31534 6.41365 6.41833 6.54643 6.62749 6.64171 6.66665 6.71464 6.84373 6.89582 6.92290 6.97635 6.98724 7.31595 7.34545 8.29164 12.96888 12.97064 12.97110 12.97230 12.97412 12.97619 12.97703 12.97861 13.00308 13.15367 13.16449 13.18873 13.21122 13.23337 13.26967 13.51176 22.93378 23.04802 23.07545 23.09894 23.12748 23.14952 23.17536 23.20875 23.21229 23.21636 23.24862 23.25302 23.26659 23.30858 23.32301 23.36229 23.37288 23.38057 23.40822 23.42233 23.46227 23.53470 23.70516 23.72450 23.77116 23.90266 23.93349 24.07541 24.08702 24.19595 32.94270 33.05419 33.29861 44.50020 -2.2688 -8.1744 -0.8615 8.5270 -214.7560 -205.2491 -204.6259 17.5156 14.5754 31.1314 -6.5457 2.9612 3.5845 17.5156 14.5754 31.1314 -158.6324 -502.3759 94.3200 -90.4187 -76.7836 30.2846 -166.1055 -132.7362 65.3993 -17.9638 -5222.5294 -12610.5117 -15230.7668 90.1275 -2348.3546 -114.3113 1466.0278 -2507.9512 1758.5842 -3003.1730 -3346.7794 -4491.2586 722.6092 -678.3727 363.5738 GINC-G1NODEC2 ROOT 13-Jun-2025 0 Title 0 1 Version=ES64L-G09RevD.01 HF=-5613.1345559 S2=0.000001 S2-1=0. S2A=0. RMSD=1.952e-07 Dipole=-0.8926215,-3.2160376,-0.3389255 Quadrupole=-4.8665588,2.2016008,2.6649581,13.022408,10.8364723,23.1454618 PG=C01[X(C30H25Br1Cu1N3O1)] 0 0.0714849945 0.5500146175 -1.5541047643 0 -0.4725081312 -2.3330435152 -1.6629392768 0 0.9374557286 -1.8863793796 0.1163861289 0 -1.2266041986 -1.8375221786 -2.7857284211 0 -0.4986718194 -3.718060376 -1.3700916498 0 0.9694341282 -3.2450229777 0.4814930399 0 1.5011328787 -1.1531929243 0.6823798681 0 -1.9817135252 -2.729086616 -3.5864469855 0 -1.2746479349 -4.5986648716 -2.1983512438 0 0.2536847151 -4.1621330818 -0.2587705624 0 1.5609464295 -3.5407159606 1.3408115953 0 -2.6927768453 -2.1679988061 -4.6727149074 0 -1.9868504176 -4.1267990983 -3.2614631407 0 -1.8509603951 -0.0028931885 -4.0458169544 0 -1.2819220991 -5.6577699458 -1.956172713 0 0.259309284 -5.2181543668 -0.0019425246 0 -2.6276164195 -0.807345802 -4.9030372257 0 -3.2848128514 -2.8135205448 -5.3160505313 0 -2.5699111846 -4.8033444867 -3.8801518163 0 -1.7733672628 1.0723702455 -4.1808119049 0 -3.162997442 -0.3494744209 -5.728229367 0 0.2395766164 -1.4359145346 -0.9232617939 0 -1.1745465187 -0.5081966444 -3.0245761036 0 -0.2903679406 2.3156703333 -2.1354196719 0 -0.5715570421 3.4351501701 -2.5568395554 0 -0.8925221368 4.7413968945 -3.0426011514 0 -2.0003081865 5.4530193563 -2.5344002121 0 -0.1084059249 5.3539660749 -4.0437039988 0 -2.3076511831 6.7260744308 -3.0100006667 0 -2.6105349496 4.9950401906 -1.7612667026 0 -0.4221361015 6.6272479035 -4.5144447742 0 0.7492607774 4.8187542337 -4.4408719587 0 -1.5221763673 7.3203720489 -4.0016062149 0 -3.1641678848 7.2577054807 -2.6026174236 0 0.1968052473 7.0815965797 -5.2843279433 0 -1.7641078223 8.314149306 -4.3692592232 0 1.8895449917 1.4226400756 0.0741022632 0 3.7983177681 1.2099651201 1.9113863083 0 3.0283758524 0.2835557722 2.7785848023 0 4.8920161386 0.5731911856 1.1050597843 0 3.9926802406 2.6578572689 2.2794596719 0 3.0844253289 -0.9456971206 2.6313872957 0 2.2567875116 0.8801736881 3.7573782966 0 4.6140774887 -0.4297035784 0.778056191 0 5.1490217979 1.1838884044 0.234310938 0 5.8035962244 0.4786312562 1.7201639691 0 3.0623525816 3.1895107836 2.5068802097 0 4.655547456 2.7502353532 3.1561480112 0 4.4684076754 3.1986094881 1.4557660154 0 2.2318293058 1.8902784601 3.7527794381 0 1.3874960037 0.2870342557 4.6895766778 0 0.6158836592 1.1541805267 5.4856953842 0 1.2660187737 -1.1011324406 4.8771921626 0 -0.2575525966 0.6494885707 6.4440960937 0 0.7045133984 2.2295505986 5.3448948728 0 0.3845441797 -1.5905088798 5.8423695156 0 1.8586230155 -1.7700861012 4.2703869098 0 -0.3811525043 -0.7299048997 6.6305721376 0 -0.8439057141 1.339445665 7.0453371729 0 0.301389344 -2.6662107216 5.9773983236 0 -1.0627171359 -1.1254378764 7.3783683053