Gaussian 09 26-Jan-2026 Gaussian 09 24-Apr-2013 ES64L-G09RevD.01 UB3LYP Gen SP #p b3lyp/gen scf=(conver=6) scrf=(smd,solvent=toluene) 5D 7F nosymmempiricaldispersion=gd3 int(acc2e=11,grid=ultrafine) scf(MaxCycle=256) 561.7905 0 3 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;25,26,34,30,32,28,29,27;24;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:61nCuC3C3C3C3C3HC3C3C3HC3C3C3HHC3HHHHNNBrC2C2C3C3C3C3HC3HC3HHHC3C3CCO1NHHHHHHHC3C3C3C3HC3HC3HHH/rB:;;s2;s2;s3;s3;s4;s5;s5s6;s6;s8;s8s9;;s9;s10;s12s14;s12;s13;s14;s17;s1s2s3;s1s4s14;s1;s1;s25;s26;s27;s27;s28;s28;s29;s29;s30s32;s30;s32;s34;;s38;s38;s38;s39;s39;s40;s40;s40;s41;s41;s41;s43;s43;s51;s51;s52;s52;s53;s53;s54s56;s54;s56;s58;/rC:-.904,-1.0578,.02;-.3636,-3.8945,-.4648;1.646,-2.7455,-.521;-1.7885,-3.822,-.3021;.2597,-5.1361,-.73;2.3552,-3.933,-.7841;2.1347,-1.78,-.445;-2.5655,-4.9996,-.4016;-.5536,-6.3161,-.8201;1.6649,-5.1262,-.887;3.4327,-3.8941,-.9029;-3.9633,-4.863,-.243;-1.9076,-6.2499,-.6623;-3.6461,-2.4986,.0858;-.0663,-7.2663,-1.0186;2.1883,-6.0566,-1.0895;-4.5007,-3.6132,-.0029;-4.5994,-5.7411,-.3123;-2.5158,-7.1472,-.7339;-4.0241,-1.5031,.2901;-5.5689,-3.4731,.1222;.3281,-2.7343,-.3621;-2.3282,-2.5981,-.0584;-2.3874,.5385,1.2265;.4119,.2668,-.4718;1.401,.9261,-.0696;2.4116,1.8829,.1651;2.0634,3.1762,.633;3.7801,1.5929,-.0596;3.0456,4.1345,.8515;1.0185,3.4123,.8018;4.7535,2.56,.1659;4.0591,.6067,-.4205;4.3938,3.8342,.6215;2.7564,5.1245,1.1942;5.7989,2.3236,-.0165;5.1581,4.5879,.7914;-.2079,.9156,-2.5;-.0954,2.3797,-2.3018;-1.5794,.3031,-2.6541;.8667,.3081,-3.3592;.7563,3.0524,-2.8904;-.9885,2.9196,-1.3857;-2.0103,.5633,-3.6344;-1.5205,-.7938,-2.6171;-2.2934,.6231,-1.8897;1.8477,.7249,-3.1199;.8967,-.7795,-3.2186;.6801,.5011,-4.4277;-1.4554,2.2404,-.7933;-1.0175,4.2295,-.8805;-1.7429,4.4457,.3076;-.3684,5.318,-1.4909;-1.8131,5.7161,.8733;-2.2368,3.605,.789;-.4491,6.584,-.9092;.2042,5.1562,-2.3923;-1.166,6.7982,.2699;-2.3745,5.8569,1.7937;.0621,7.414,-1.3913;-1.2175,7.7891,.713;/R:/0/N:34,30,32,6,17,28,29,10,12,9,13,26,25,3,14,27,5,8,2,4,24,1,22,23;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/3507784.1.iqtc08.q/Gau-32118.inp" -scrdir="/scratch/3507784.1.iqtc08.q/" mem=6GB nprocshared=14 #p b3lyp/gen scf=(conver=6) scrf=(smd,solvent=toluene) 5D 7F nosymm em 1/38=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=7,8=11,11=2,16=1,25=1,30=1,70=32201,72=13,74=-5,75=-5,124=31/1,2,3 4//1 5/5=2,6=6,7=256,38=5,53=13,87=11/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Title 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 79 12 12 12 12 12 12 1 12 1 12 1 1 1 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 78.9183361 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 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 3 0 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 0 2 1 1 1 1 1 1 1 0 0 0 0 1 0 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 (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= 1.06D-06 NBF= 1810 NBsUse= 1794 1.00D-06 EigRej= 9.18D-07 NBFU= 1794 (5D, 7F) 7 11 15 16 18 19 20 21 31 33 35 36 37 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 25 26 27 28 29 30 32 34 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 24 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 -0.0840517010 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Toluene 2.374100 2.238315 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;25,26,34,30,32,28,29,27;24;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:61nCuC3C3C3C3C3HC3C3C3HC3C3C3HHC3HHHHNNBrC2C2C3C3C3C3HC3HC3HHHC3C3CCO1NHHHHHHHC3C3C3C3HC3HC3HHH/rB:;;s2;s2;s3;s3;s4;s5;s5s6;s6;s8;s8s9;;s9;s10;s12s14;s12;s13;s14;s17;s1s2s3;s1s4s14;s1;s1;s25;s26;s27;s27;s28;s28;s29;s29;s30s32;s30;s32;s34;;s38;s38;s38;s39;s39;s40;s40;s40;s41;s41;s41;s43;s43;s51;s51;s52;s52;s53;s53;s54s56;s54;s56;s58;/rC:-.904,-1.0578,.02;-.3637,-3.8945,-.4648;1.646,-2.7455,-.521;-1.7885,-3.822,-.3021;.2597,-5.1361,-.73;2.3552,-3.933,-.7841;2.1347,-1.78,-.445;-2.5655,-4.9996,-.4016;-.5537,-6.3161,-.8201;1.6649,-5.1262,-.8869;3.4327,-3.8941,-.9029;-3.9633,-4.863,-.243;-1.9076,-6.2499,-.6623;-3.6461,-2.4986,.0859;-.0663,-7.2663,-1.0186;2.1883,-6.0566,-1.0895;-4.5007,-3.6131,-.0029;-4.5994,-5.7411,-.3123;-2.5158,-7.1472,-.7339;-4.0241,-1.5031,.2901;-5.5689,-3.4731,.1222;.3281,-2.7343,-.3621;-2.3282,-2.5981,-.0584;-2.3874,.5385,1.2265;.4119,.2668,-.4718;1.4011,.926,-.0696;2.4116,1.8829,.1651;2.0634,3.1762,.6329;3.7801,1.5928,-.0596;3.0456,4.1345,.8515;1.0185,3.4123,.8018;4.7535,2.5599,.1659;4.0591,.6067,-.4205;4.3938,3.8343,.6215;2.7564,5.1245,1.1942;5.7989,2.3236,-.0165;5.1581,4.5879,.7914;-.2079,.9156,-2.5;-.0954,2.3797,-2.3018;-1.5794,.3031,-2.6541;.8667,.3081,-3.3592;.7563,3.0524,-2.8904;-.9885,2.9197,-1.3857;-2.0103,.5633,-3.6344;-1.5205,-.7938,-2.6171;-2.2934,.6231,-1.8897;1.8477,.7249,-3.1199;.8967,-.7795,-3.2186;.6801,.5011,-4.4277;-1.4554,2.2404,-.7933;-1.0175,4.2295,-.8805;-1.7428,4.4457,.3076;-.3685,5.318,-1.491;-1.8131,5.7161,.8734;-2.2368,3.605,.789;-.4491,6.584,-.9092;.2042,5.1562,-2.3923;-1.166,6.7982,.2699;-2.3745,5.8569,1.7937;.0621,7.414,-1.3913;-1.2175,7.7891,.713;/R:/0/N:34,30,32,6,17,28,29,10,12,9,13,26,25,3,14,27,5,8,2,4,24,1,22,23;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 0.1578881 0.0626879 0.0517117 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= 1951 1951 1951 1951 1951 MxSgAt= 61 MxSgA2= 61. 1 open 1 1 1 -5598.33675665089 -5569.81256695626 28.524189694635 -5592.01963213657 -22.207065180315 -5598.19649041463 -6.176858278055 -5609.53597680849 -11.339486393859 -5600.56015056874 8.975826239748 -5611.33276577744 -10.772615208705 -5612.86125707703 -1.528491299585 -5613.08728965888 -0.226032581846 -5613.11199415958 -0.024704500700 -5613.13045624846 -0.018462088885 -5613.13237766155 -0.001921413084 -5613.13336766947 -0.000990007926 -5613.13346072349 -0.000093054017 -5613.13352116582 -0.000060442329 -5613.13352965947 -0.000008493655 -5613.13353382099 -0.000004161519 -5613.13353547625 -0.000001655264 -5613.13353597060 -0.000000494347 -5613.13353606197 -0.000000091366 -5613.13353502400 0.000001037972 -5613.13353468371 0.000000340287 -5613.13353374073 0.000000942973 -5613.13353284369 0.000000897049 -5613.13353302337 -0.000000179680 -5613.13353301431 0.000000009060 -5613.13353305351 -0.000000039201 -5613.13353306819 -0.000000014681 -5613.13353301263 0.000000055557 -5613.13353279593 0.000000216700 -5613.13353275512 0.000000040814 -5613.13353273583 0.000000019285 -5613.13353257861 0.000000157217 -5613.13353253321 0.000000045406 -5613.13353239273 0.000000140475 -5613.13353235064 0.000000042090 -5613.13353238274 -0.000000032096 -5613.13353238690 -0.000000004164 -5613.13353236924 0.000000017659 -5613.13353236067 0.000000008577 -5613.13352871919 0.000003641479 -5613.13352881679 -0.000000097596 -5613.13352877714 0.000000039641 -5613.13352881618 -0.000000039041 -5613.13352880016 0.000000016025 -5613.13352878928 0.000000010879 -5613.13352875977 0.000000029506 -5613.13352877524 -0.000000015467 -5613.13352876660 0.000000008644 -5613.13352878974 -0.000000023138 -5613.13352878339 0.000000006343 -5613.13352876577 0.000000017621 -5613.13352881815 -0.000000052376 -5613.13352875565 0.000000062495 -5613.13352875627 -0.000000000613 -5613.13352878795 -0.000000031689 -5613.13352878266 0.000000005293 -5613.13352876256 0.000000020100 -5613.13352879546 -0.000000032896 -5613.13352876709 0.000000028364 -5613.13352886781 -0.000000100716 -5613.13352890773 -0.000000039918 -5613.13352892942 -0.000000021688 -5613.13352887570 0.000000053715 -5613.13352894355 -0.000000067854 -5613.13352895553 -0.000000011978 -5613.13352892612 0.000000029409 -5613.13352886923 0.000000056893 -5613.13352895685 -0.000000087617 -5613.13352896757 -0.000000010721 -5613.13352886340 0.000000104174 -5613.13352895524 -0.000000091841 -5613.13352896 72 2.0288 5.598706060980e+03 -2.348507301794e+04 7.193693675041e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 12877631 IEndB= 12877631 NGot= 805306368 MDV= 796752818 LenX= 796752818 LenY= 792494786 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. 2.0288 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 Br C C C C C C H C H C H H H 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 79 13 13 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 17 14 1 1 1 1 1 1 1 13 13 13 13 1 13 1 13 1 1 1 0.22886 -0.00251 -0.00242 -0.00225 0.00219 0.00311 0.00082 0.00050 0.00035 -0.00026 0.00026 0.00007 0.00022 -0.00046 0.00018 0.00003 0.00194 -0.00002 0.00008 0.00062 0.00015 0.12623 0.06486 0.08295 0.18703 0.04625 -0.01405 0.01008 0.00917 -0.00826 -0.00158 -0.00870 -0.00159 0.00950 0.00071 0.00068 -0.00187 0.12982 -0.01685 -0.01543 -0.01565 0.00965 -0.00050 0.01240 0.00288 0.00232 0.00180 0.00321 0.01189 -0.00008 -0.00170 0.00067 0.00039 -0.00061 -0.00011 -0.00062 -0.00008 0.00064 0.00004 0.00005 -0.00012 135.72443 -1.41185 -1.36274 -1.26286 1.23104 1.74803 1.83590 0.27911 0.19783 -0.14776 0.58832 0.04118 0.12194 -0.25868 0.40476 0.07233 1.08794 -0.05521 0.18358 1.38551 0.33768 20.39350 10.47867 46.60626 105.12730 25.99692 -7.89864 5.66854 5.15195 -4.64436 -3.53905 -4.88976 -3.54502 5.34236 1.59011 1.51973 -4.17500 72.97084 -9.46896 -8.67454 -8.79783 -2.92397 -0.08076 27.70451 6.42706 5.17977 4.03375 7.17103 26.58062 -0.18129 -0.95289 0.37616 0.21766 -0.34454 -0.24350 -0.34902 -0.17579 0.35802 0.09917 0.11060 -0.27837 48.42985 -0.50378 -0.48626 -0.45062 0.43926 0.62374 0.65509 0.09959 0.07059 -0.05273 0.20993 0.01469 0.04351 -0.09230 0.14443 0.02581 0.38820 -0.01970 0.06551 0.49438 0.12049 7.27691 3.73905 16.63027 37.51203 9.27635 -2.81843 2.02268 1.83834 -1.65722 -1.26282 -1.74479 -1.26495 1.90629 0.56739 0.54228 -1.48975 26.03781 -3.37876 -3.09529 -3.13929 -1.04334 -0.02882 9.88566 2.29333 1.84827 1.43934 2.55880 9.48463 -0.06469 -0.34002 0.13422 0.07767 -0.12294 -0.08689 -0.12454 -0.06273 0.12775 0.03539 0.03946 -0.09933 45.27280 -0.47094 -0.45456 -0.42125 0.41063 0.58308 0.61239 0.09310 0.06599 -0.04929 0.19624 0.01374 0.04068 -0.08629 0.13501 0.02413 0.36290 -0.01842 0.06124 0.46216 0.11264 6.80254 3.49531 15.54618 35.06669 8.67164 -2.63470 1.89082 1.71850 -1.54919 -1.18050 -1.63105 -1.18249 1.78202 0.53040 0.50693 -1.39263 24.34045 -3.15850 -2.89352 -2.93464 -0.97533 -0.02694 9.24123 2.14384 1.72779 1.34551 2.39200 8.86634 -0.06047 -0.31785 0.12547 0.07260 -0.11493 -0.08122 -0.11642 -0.05864 0.11942 0.03308 0.03689 -0.09285 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 1.073864 -0.000737 0.011667 -0.000223 -0.004122 -0.001090 0.005477 -0.000942 -0.000734 0.000896 0.001290 -0.000606 -0.001589 0.008106 -0.000674 -0.000279 0.001741 0.000073 -0.000525 0.006765 0.001600 -0.044089 -0.006115 0.426659 0.108111 -0.213131 0.039555 -0.064934 -0.061097 0.029097 0.004347 0.026002 -0.001169 -0.070957 0.002459 0.000294 -0.000087 -0.295247 0.000718 0.005957 -0.001592 0.026714 0.007948 0.004505 -0.003162 0.008536 0.006685 -0.002748 -0.002600 -0.001452 -0.004353 0.003683 0.004359 -0.002609 -0.000808 -0.002786 -0.002253 0.004129 -0.000555 -0.000764 -0.000611 1.403677 0.012049 0.000679 0.010059 0.006083 0.002625 0.000710 0.004798 0.003197 0.003938 0.000406 0.000485 0.001945 -0.002179 0.001483 0.001246 0.001070 0.000775 0.001279 -0.002663 -0.000286 0.113003 0.055480 -0.417249 0.049377 -0.098971 0.020593 -0.048055 -0.045830 0.019118 -0.002506 0.021586 0.003069 -0.052312 -0.000071 0.001998 0.000367 -0.235357 -0.003420 -0.007450 -0.006595 -0.142865 -0.015540 -0.005260 -0.001389 -0.005724 -0.006883 0.001376 -0.004849 0.003334 0.006086 -0.001350 -0.000634 0.003254 0.002521 0.003328 0.003655 -0.002983 0.001182 0.001415 0.001341 -2.477541 -0.011313 -0.012346 -0.009837 -0.001961 -0.001535 -0.006187 -0.003857 -0.002463 -0.004833 -0.001696 0.000120 -0.000356 -0.005928 -0.000809 -0.000966 -0.002811 -0.000848 -0.000754 -0.004102 -0.001314 -0.068914 -0.049364 -0.009410 -0.157488 0.312103 -0.060148 0.112989 0.106926 -0.048215 -0.001841 -0.047588 -0.001900 0.123268 -0.002388 -0.002292 -0.000280 0.530604 0.002702 0.001493 0.008187 0.116151 0.007592 0.000756 0.004551 -0.002812 0.000198 0.001371 0.007449 -0.001882 -0.001733 -0.002333 -0.003725 -0.000646 -0.001713 -0.000542 -0.001402 -0.001146 -0.000627 -0.000651 -0.000730 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 0.665219 0.006863 -0.004981 -0.001768 -0.003326 -0.006172 -0.004009 0.003377 0.000915 -0.001813 -0.001872 0.002177 0.000191 0.005449 -0.000158 -0.000888 0.004662 0.001283 0.000668 0.002270 0.001427 -0.116306 0.080618 -0.895132 0.138821 -0.021488 0.013419 -0.002730 -0.004299 0.006094 -0.002365 0.005266 -0.003752 -0.002738 0.002310 0.001754 0.009757 -0.091413 0.016347 0.005650 -0.004707 0.089326 -0.014662 0.003241 0.008231 -0.000559 -0.001653 -0.006027 -0.002135 -0.003977 -0.000524 -0.004067 -0.002746 0.000204 -0.001150 0.000392 -0.000481 -0.002726 -0.000557 -0.000194 -0.000474 -1.374439 0.002684 -0.007488 0.001391 -0.000959 0.000434 -0.000799 -0.000107 0.000027 -0.001176 -0.000387 -0.000215 0.000279 -0.003971 -0.000025 -0.000229 0.000469 -0.000042 0.000053 -0.001366 -0.000223 -0.026567 0.005219 -1.165054 -0.047968 0.057067 0.002896 0.017267 0.017626 -0.006983 -0.001523 -0.006237 -0.000823 0.021039 0.000430 0.000527 0.003436 0.248835 0.022738 0.009341 -0.010930 0.223452 0.037753 0.007366 0.004917 0.001402 -0.006840 -0.004927 -0.005537 -0.004905 -0.004291 0.005044 0.004598 -0.002751 -0.001393 -0.002420 0.000022 0.006600 -0.000372 -0.000041 0.000223 0.358210 0.007011 0.002306 -0.000271 0.002966 -0.001265 0.000326 0.000173 0.000793 0.001217 0.000176 -0.000073 -0.000091 -0.001234 0.000232 0.000334 0.000659 -0.000018 0.000133 0.000628 -0.000050 0.049980 0.004025 0.734920 0.027765 -0.217778 0.042168 -0.050699 -0.059786 0.023084 0.001498 0.025035 0.002433 -0.064298 0.000968 0.001447 -0.000729 -0.339861 0.013768 -0.002142 0.005083 0.085130 -0.007829 -0.000629 0.000097 -0.005818 -0.000295 0.005612 0.002647 0.000475 0.001642 -0.000948 -0.000820 0.001265 0.000568 0.000828 -0.000461 -0.001022 0.000699 0.000068 0.000684 0.3342 -0.126 0.934 -0.6123 0.7244 0.3168 0.7165 0.6778 -0.165 -3.0177 0.998 2.0197 -427.249 141.302 285.947 -152.453 50.42 102.033 -142.515 47.133 95.382 1 Cu 63 -0.0709 -0.2479 0.9662 0.9215 -0.3871 -0.0317 0.3819 0.8881 0.2559 -0.0133 -0.0037 0.017 -1.786 -0.498 2.284 -0.637 -0.178 0.815 -0.596 -0.166 0.762 2 C 13 0.2638 -0.0595 0.9627 0.3421 0.939 -0.0357 0.9019 -0.3388 -0.268 -0.0145 -0.0012 0.0158 -1.951 -0.164 2.115 -0.696 -0.059 0.755 -0.651 -0.055 0.706 3 C 13 -0.1402 0.001 0.9901 0.9758 0.1696 0.138 -0.1678 0.9855 -0.0248 -0.01 -3.0E-4 0.0104 -1.346 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1.07880 1.08048 1.08404 1.08658 1.09311 1.09389 1.09892 1.10146 1.10506 1.10646 1.10743 1.11200 1.11694 1.11946 1.12179 1.12840 1.13000 1.13302 1.13702 1.14053 1.14259 1.14638 1.14774 1.15431 1.15755 1.15950 1.16327 1.17039 1.17194 1.17497 1.17861 1.18219 1.18518 1.19009 1.19259 1.19556 1.19721 1.19989 1.20229 1.20640 1.21018 1.21357 1.21450 1.22112 1.22687 1.22914 1.23311 1.23577 1.23959 1.24163 1.24468 1.24836 1.25052 1.25296 1.25843 1.26259 1.26343 1.26461 1.27093 1.27452 1.27581 1.27839 1.28473 1.29076 1.29365 1.29570 1.30170 1.30425 1.30785 1.31104 1.31562 1.31754 1.32032 1.32336 1.32546 1.32939 1.33027 1.33725 1.34116 1.34260 1.34650 1.34840 1.35109 1.35356 1.35971 1.36126 1.36308 1.37180 1.37381 1.37552 1.37972 1.38067 1.38242 1.38677 1.38742 1.39260 1.39817 1.39993 1.40264 1.40420 1.40729 1.41153 1.41603 1.41994 1.42173 1.42700 1.43380 1.43601 1.43810 1.43975 1.44343 1.44544 1.44648 1.45207 1.45467 1.45824 1.46272 1.46529 1.46722 1.47238 1.47375 1.47869 1.47878 1.48099 1.48862 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1.94342 1.94738 1.94818 1.95410 1.95785 1.96298 1.96764 1.97417 1.97798 1.98652 1.98778 1.99443 1.99622 2.00321 2.01060 2.01660 2.01940 2.02812 2.03158 2.03756 2.03901 2.04794 2.05215 2.05814 2.06278 2.06311 2.06819 2.07516 2.07883 2.09359 2.09604 2.09842 2.10767 2.10880 2.11978 2.12743 2.13587 2.13920 2.14139 2.14687 2.15112 2.15679 2.15998 2.16455 2.17391 2.17524 2.17712 2.18701 2.19102 2.19477 2.20043 2.20173 2.21168 2.21525 2.21684 2.22294 2.23144 2.23260 2.23366 2.24182 2.24344 2.25518 2.25982 2.26272 2.26738 2.27522 2.28035 2.28152 2.28911 2.29642 2.29852 2.30186 2.31022 2.31583 2.32398 2.32741 2.33282 2.34149 2.34792 2.35110 2.35734 2.36434 2.36654 2.37743 2.38999 2.39098 2.39624 2.40523 2.40541 2.40984 2.41289 2.41848 2.42217 2.42621 2.42859 2.43463 2.43862 2.44373 2.45011 2.45766 2.46101 2.46292 2.47650 2.48341 2.49366 2.50151 2.50450 2.50781 2.51600 2.52503 2.53222 2.53641 2.54639 2.54915 2.55196 2.56144 2.56483 2.57547 2.58307 2.58919 2.59713 2.60056 2.61023 2.62258 2.63212 2.63809 2.64729 2.65009 2.65165 2.65608 2.67171 2.67795 2.68658 2.68823 2.69820 2.69961 2.70550 2.71572 2.72666 2.72917 2.73417 2.73981 2.74318 2.75124 2.75715 2.76282 2.76451 2.76725 2.76897 2.77264 2.77798 2.78079 2.78561 2.78901 2.79996 2.80126 2.80454 2.81044 2.81132 2.81808 2.82502 2.82904 2.83326 2.83900 2.84392 2.84975 2.86214 2.86706 2.87417 2.87922 2.88791 2.89602 2.90117 2.90615 2.91625 2.91725 2.91950 2.92274 2.92983 2.93746 2.93890 2.94100 2.94497 2.95100 2.95430 2.95812 2.96132 2.96649 2.97008 2.97388 2.97650 2.98367 2.98421 2.98926 2.99641 2.99919 3.00438 3.01114 3.01351 3.01689 3.01949 3.02568 3.03006 3.03536 3.03695 3.03968 3.04809 3.05416 3.06066 3.06221 3.06735 3.06964 3.07129 3.07485 3.07653 3.08188 3.08499 3.08685 3.09230 3.09442 3.09728 3.10053 3.10796 3.11096 3.11164 3.11575 3.11833 3.12514 3.12817 3.12946 3.13238 3.13479 3.13792 3.14188 3.14457 3.14736 3.15078 3.15371 3.15598 3.15997 3.16032 3.16675 3.16892 3.17371 3.17474 3.17888 3.17993 3.18180 3.18489 3.19014 3.19200 3.19328 3.20121 3.20176 3.20443 3.20637 3.21060 3.21180 3.21892 3.22375 3.22820 3.23114 3.23308 3.23619 3.23928 3.24156 3.24465 3.24895 3.25273 3.25915 3.26179 3.26503 3.27232 3.27344 3.28164 3.28613 3.29043 3.29425 3.29901 3.30109 3.30499 3.30714 3.31112 3.31312 3.31827 3.31992 3.32350 3.32631 3.32804 3.33036 3.33151 3.33427 3.33971 3.34164 3.34736 3.35040 3.35632 3.36044 3.36270 3.36926 3.37166 3.37435 3.37881 3.38161 3.38478 3.38643 3.39105 3.39294 3.39484 3.39893 3.40115 3.40837 3.41062 3.41369 3.41841 3.42226 3.42458 3.42951 3.43229 3.43552 3.44222 3.44539 3.44744 3.45362 3.45552 3.45863 3.46052 3.46368 3.46424 3.47049 3.47196 3.47256 3.47479 3.47725 3.48190 3.48335 3.48752 3.48837 3.49261 3.49662 3.49771 3.50297 3.50628 3.50842 3.51267 3.51596 3.51874 3.52255 3.52546 3.52989 3.53492 3.53586 3.54117 3.54184 3.54689 3.54851 3.55126 3.55386 3.55521 3.56131 3.56334 3.56834 3.57254 3.57309 3.57602 3.57849 3.57996 3.58613 3.58647 3.59208 3.59300 3.59934 3.60093 3.60178 3.60656 3.61075 3.61184 3.61703 3.62117 3.62652 3.62969 3.63608 3.63736 3.64404 3.64943 3.65184 3.65380 3.66177 3.66688 3.66912 3.67740 3.68235 3.68469 3.69124 3.69627 3.70034 3.70141 3.70716 3.70905 3.71412 3.71514 3.72074 3.72103 3.72449 3.72662 3.73186 3.73740 3.74447 3.74486 3.74873 3.75219 3.75682 3.76267 3.76611 3.77149 3.77348 3.77829 3.78076 3.78475 3.78766 3.78957 3.79245 3.79435 3.79893 3.80034 3.80209 3.80572 3.80912 3.81262 3.81948 3.82357 3.82623 3.83212 3.84195 3.84951 3.85322 3.85451 3.85744 3.86143 3.86623 3.87216 3.87595 3.88887 3.89406 3.89923 3.90338 3.90634 3.90968 3.91436 3.92055 3.92422 3.92678 3.93252 3.93769 3.94395 3.95035 3.95060 3.95594 3.96075 3.96291 3.96734 3.97104 3.97777 3.97938 3.98546 3.98801 3.99365 3.99884 4.00218 4.00679 4.00947 4.01204 4.01479 4.02051 4.02246 4.03216 4.03319 4.04145 4.04450 4.04720 4.05060 4.05323 4.05873 4.06381 4.06877 4.07645 4.07854 4.07984 4.08873 4.09210 4.09420 4.09670 4.10140 4.11022 4.11629 4.11880 4.12196 4.12747 4.13298 4.14390 4.14761 4.15511 4.16293 4.16477 4.16697 4.16894 4.17499 4.17677 4.18230 4.18543 4.19173 4.19580 4.19745 4.20457 4.21019 4.21274 4.21603 4.22159 4.22431 4.23153 4.23617 4.23733 4.23980 4.24679 4.25481 4.25582 4.26508 4.27083 4.27507 4.27764 4.28336 4.28628 4.28880 4.29656 4.29843 4.30196 4.30568 4.30732 4.31401 4.31763 4.31942 4.31947 4.32561 4.32956 4.33218 4.33442 4.33774 4.34212 4.34289 4.34866 4.35025 4.35452 4.35572 4.36191 4.36427 4.36780 4.37204 4.37711 4.38307 4.38936 4.38983 4.39349 4.39657 4.40170 4.41041 4.41629 4.41815 4.42737 4.43300 4.43568 4.43823 4.44220 4.44556 4.45111 4.45816 4.46129 4.46800 4.47177 4.47665 4.48441 4.48750 4.48916 4.49816 4.50002 4.50438 4.50605 4.51446 4.51855 4.52961 4.53747 4.53965 4.54493 4.55120 4.55372 4.55768 4.56477 4.56799 4.58364 4.59401 4.59771 4.60083 4.60840 4.62367 4.62580 4.63557 4.64057 4.65088 4.66199 4.66498 4.67451 4.67959 4.68696 4.69197 4.69602 4.69934 4.70308 4.71059 4.72572 4.73096 4.73636 4.74116 4.74648 4.75131 4.75369 4.75729 4.76423 4.77779 4.78663 4.79011 4.79458 4.79966 4.81477 4.81814 4.82088 4.82971 4.83383 4.83447 4.83822 4.84602 4.84922 4.85335 4.85535 4.85865 4.85932 4.86491 4.86677 4.87480 4.88108 4.89082 4.89405 4.90155 4.91273 4.93002 4.93495 4.94281 4.94792 4.95296 4.95756 4.96387 4.96735 4.97467 4.97753 4.98944 4.99302 5.00389 5.00761 5.01337 5.01998 5.02721 5.03744 5.03984 5.04995 5.06137 5.06486 5.07232 5.08433 5.10161 5.10502 5.11571 5.11818 5.12124 5.13259 5.13633 5.13976 5.15156 5.15929 5.18445 5.19776 5.20018 5.20473 5.21017 5.21846 5.23213 5.23526 5.25000 5.25151 5.25457 5.25796 5.26591 5.26914 5.27668 5.27797 5.28532 5.29417 5.29996 5.30399 5.30605 5.31002 5.31665 5.32737 5.32917 5.33151 5.34186 5.34607 5.37159 5.37942 5.38271 5.38603 5.38701 5.40104 5.41795 5.41977 5.42700 5.43203 5.43488 5.44048 5.44850 5.45668 5.46582 5.47375 5.48410 5.48657 5.50241 5.50977 5.51770 5.53058 5.53641 5.54817 5.55725 5.57042 5.59230 5.60297 5.60841 5.61391 5.62191 5.62739 5.63593 5.64111 5.64651 5.65550 5.67133 5.68139 5.69298 5.69848 5.70878 5.71770 5.72861 5.73832 5.75264 5.76547 5.77771 5.77891 5.78809 5.79116 5.79308 5.82567 5.84752 5.85919 5.87416 5.88110 5.89074 5.89741 5.90813 5.92979 5.94054 5.95524 6.00370 6.01688 6.04537 6.06357 6.07111 6.08478 6.10404 6.11196 6.13618 6.15317 6.18842 6.21340 6.21618 6.24264 6.28484 6.29278 6.31178 6.40835 6.44443 6.54627 6.61302 6.68618 6.69354 6.73792 6.87115 6.91477 6.92457 6.97044 7.02295 7.33874 7.35963 8.12495 12.90379 12.90414 12.90518 12.90803 12.91262 12.91734 12.92136 12.92276 12.93866 13.10211 13.13239 13.13849 13.15736 13.22805 13.24616 13.39626 22.99769 23.07161 23.14291 23.15794 23.16449 23.19940 23.20717 23.21489 23.23486 23.25785 23.27016 23.28167 23.29429 23.32485 23.34847 23.37383 23.38858 23.40471 23.40744 23.41291 23.43641 23.65897 23.69796 23.74339 23.75989 23.85152 23.97043 24.07130 24.10930 24.19565 32.96769 33.04744 33.33676 44.57508 -1.3164 -18.8423 -0.7020 18.9013 -201.6990 -172.2197 -249.1524 16.6985 5.2879 22.8694 5.9914 35.4706 -41.4620 16.6985 5.2879 22.8694 136.8466 -531.9028 343.6476 12.9099 -189.4622 88.7357 48.1982 -61.9104 113.0375 11.1064 -6298.5883 -16187.6813 -2587.6119 -813.3067 23.4276 -764.2834 492.9421 104.7456 -85.8402 -3707.5271 -1724.6366 -3776.5287 61.0743 -37.2617 -582.8987 GINC-G8NODEC2 ROOT 27-Jan-2026 0 Title 0 3 Version=ES64L-G09RevD.01 HF=-5613.133529 S2=2.028831 S2-1=0. S2A=2.00041 RMSD=8.314e-07 Dipole=-0.5178991,-7.4131309,-0.276188 Quadrupole=4.4544473,26.3715481,-30.8259955,12.4149415,3.9314471,17.0028425 PG=C01 [X(C30H25Br1Cu1N3O1)] 0 -0.903967 -1.057789 0.019957 0 -0.363651 -3.894483 -0.464811 0 1.646008 -2.745507 -0.521032 0 -1.788457 -3.821967 -0.302069 0 0.259661 -5.136072 -0.730048 0 2.355233 -3.932979 -0.784115 0 2.134745 -1.779983 -0.444992 0 -2.565478 -4.999596 -0.401564 0 -0.553652 -6.316059 -0.820082 0 1.664893 -5.12616 -0.886948 0 3.432672 -3.894099 -0.90285 0 -3.963317 -4.862959 -0.243 0 -1.907621 -6.249897 -0.662299 0 -3.646096 -2.498569 0.085853 0 -0.066325 -7.266317 -1.01855 0 2.188261 -6.056643 -1.08945 0 -4.500668 -3.613145 -0.002933 0 -4.599431 -5.74114 -0.31228 0 -2.515791 -7.14716 -0.733888 0 -4.024067 -1.503115 0.290086 0 -5.568859 -3.473078 0.122208 0 0.328138 -2.73427 -0.362125 0 -2.328157 -2.598097 -0.058384 0 -2.387438 0.538497 1.226536 0 0.411929 0.266848 -0.471835 0 1.401051 0.926046 -0.069573 0 2.411589 1.882944 0.16508 0 2.063392 3.176239 0.632949 0 3.780122 1.592849 -0.059556 0 3.045595 4.134509 0.851515 0 1.01853 3.412301 0.801845 0 4.753504 2.559946 0.165929 0 4.059119 0.606673 -0.420525 0 4.393825 3.834251 0.621464 0 2.756402 5.124471 1.194151 0 5.798893 2.323618 -0.016462 0 5.158084 4.587876 0.791438 0 -0.207856 0.915562 -2.499963 0 -0.095409 2.379713 -2.301835 0 -1.579431 0.303105 -2.654055 0 0.866688 0.308114 -3.359176 0 0.756265 3.052373 -2.890425 0 -0.988498 2.919652 -1.385671 0 -2.010326 0.56329 -3.634367 0 -1.520468 -0.793761 -2.617086 0 -2.293355 0.623106 -1.889698 0 1.847742 0.724881 -3.119857 0 0.896671 -0.779516 -3.218642 0 0.680071 0.50109 -4.427671 0 -1.455371 2.240418 -0.793302 0 -1.017542 4.229514 -0.880499 0 -1.742845 4.445658 0.307637 0 -0.368454 5.317989 -1.490953 0 -1.813053 5.716117 0.873354 0 -2.23682 3.605024 0.78902 0 -0.449126 6.583956 -0.909241 0 0.204205 5.156171 -2.392294 0 -1.165954 6.798206 0.269877 0 -2.374531 5.856932 1.793711 0 0.062095 7.414001 -1.391272 0 -1.217468 7.789062 0.712998