Gaussian 09 16-Jan-2026 Gaussian 09 24-Apr-2013 ES64L-G09RevD.01 RB3LYP Gen SP #p b3lyp/gen scrf=(smd,solvent=n,n-dimethylformamide) 5D 7F nosymm empiricaldispersion=gd3 int(acc2e=11,grid=ultrafine) scf(conver=6) 561.7905 0 1 AuxInfo=1/0/N:26,37,27,35,31,34,30,38,28,33,29,32,47,46;4,5,22,18,20,16,17,2,15,3,7,6;49,50,58,54,56,52,53,51;1;48/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:61nBr0C3C3CCO1NHHHHHHHC3C3C3C3HC3HC3HHHC3C3C3C3C3C3C3C3C3C3HC3C3HHHHHHHNNCuC2C2C3C3C3C3HC3HC3HHH/rB:;s2;s2;s2;s3;s3;s4;s4;s4;s5;s5;s5;s7;s7;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;;s26;s27;s28;s26;s28;s29;s32;s31s33;s33;s35;s35;s37;s31;s26;s27;s30;s34;s37;s38;s32s38;s29s30;s46s47;s48;s49;s50;s51;s51;s52;s52;s53;s53;s54s56;s54;s56;s58;/rC:-5.5526,3.9303,.7769;-5.3014,1.7431,-1.4965;-5.491,.84,-.286;-4.0249,2.4074,-1.8975;-6.5402,2.1571,-2.1923;-6.538,.2106,-.1504;-4.4243,.7648,.5663;-3.9165,2.3492,-2.9845;-4.0876,3.4686,-1.6313;-3.138,1.9706,-1.4383;-6.8822,3.0744,-1.6928;-6.3531,2.4011,-3.2407;-7.3313,1.4124,-2.0957;-3.7188,1.4827,.4675;-4.29,-.0231,1.7198;-3.2569,.3182,2.6119;-5.0771,-1.1591,1.9771;-3.0162,-.4602,3.7409;-2.6337,1.1844,2.4025;-4.8187,-1.9325,3.1104;-5.8714,-1.4286,1.2957;-3.7943,-1.5934,3.9977;-2.2082,-.1866,4.4134;-5.4255,-2.8154,3.2932;-3.5987,-2.2067,4.8727;-3.0939,-4.775,1.0675;-2.1378,-4.5295,2.0344;-1.3826,-3.3361,1.979;-1.6584,-2.4431,.9156;-3.2938,-3.8264,.0471;-.3819,-2.9893,2.9483;-.9422,-1.1938,.8278;.0362,-.8794,1.8017;.3006,-1.8114,2.8615;.687,.3697,1.6882;1.4391,.6497,2.4205;.3525,1.2183,.6499;-.6323,.8166,-.2715;-.1859,-3.6856,3.7586;-3.6927,-5.6794,1.0831;-1.9606,-5.2373,2.8393;-4.041,-3.9836,-.7248;1.0524,-1.5498,3.6006;.8313,2.1848,.5337;-.9181,1.4607,-1.0968;-1.2656,-.3509,-.1879;-2.5992,-2.6953,-.0295;-2.9156,-1.0227,-1.3068;-4.253,-.4946,-2.4812;-5.1806,-.297,-3.2882;-6.2089,-.1421,-4.2558;-7.4923,-.6904,-4.0324;-5.9745,.5913,-5.4411;-8.5058,-.5102,-4.97;-7.6781,-1.2483,-3.1197;-6.9945,.7636,-6.3737;-4.9907,1.017,-5.6153;-8.2608,.2153,-6.1413;-9.4892,-.9351,-4.7885;-6.8039,1.3276,-7.2826;-9.0542,.3526,-6.8709;/R:/0/N:58,54,56,26,37,52,53,27,35,31,34,50,49,30,38,51,28,33,29,32,48,47,46;4,5,22,18,20,16,17,2,15,3,7,6;1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(14,15)(17,18)(19,20)(22,23);(1,2)(4,5)(6,7);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3;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/3504087.1.iqtc09.q/Gau-17706.inp" -scrdir="/scratch/3504087.1.iqtc09.q/" mem=5GB nprocshared=16 #p b3lyp/gen scrf=(smd,solvent=n,n-dimethylformamide) 5D 7F nosymm emp 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=148,74=-5,75=-5,124=31/1,2,3 4//1 5/5=2,6=6,38=5,53=148,87=11/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Title Card Required 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 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 12 12 12 12 12 12 12 12 12 12 1 12 12 1 1 1 1 1 1 1 14 14 63 12 12 12 12 12 12 1 12 1 12 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 62.9295992 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 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 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 1 1 1 1 2 2 3 0 0 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= 1.09D-06 NBF= 1810 NBsUse= 1791 1.00D-06 EigRej= 1.00D-06 NBFU= 1791 (5D, 7F) 8 9 10 11 12 13 14 19 21 23 24 25 36 39 40 41 42 43 44 45 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 15 16 17 18 20 22 26 27 28 29 30 31 32 33 34 35 37 38 49 50 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 7 46 47 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 6 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 48 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 1 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 -0.0951818005 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection n,n-DiMethylFormamide 37.219000 2.046330 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=1/0/N:26,37,27,35,31,34,30,38,28,33,29,32,47,46;4,5,22,18,20,16,17,2,15,3,7,6;49,50,58,54,56,52,53,51;1;48/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:61nBr0C3C3CCO1NHHHHHHHC3C3C3C3HC3HC3HHHC3C3C3C3C3C3C3C3C3C3HC3C3HHHHHHHNNCuC2C2C3C3C3C3HC3HC3HHH/rB:;s2;s2;s2;s3;s3;s4;s4;s4;s5;s5;s5;s7;s7;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;;s26;s27;s28;s26;s28;s29;s32;s31s33;s33;s35;s35;s37;s31;s26;s27;s30;s34;s37;s38;s32s38;s29s30;s46s47;s48;s49;s50;s51;s51;s52;s52;s53;s53;s54s56;s54;s56;s58;/rC:-5.5526,3.9303,.7769;-5.3014,1.7431,-1.4965;-5.491,.84,-.286;-4.0249,2.4074,-1.8975;-6.5402,2.1571,-2.1923;-6.538,.2106,-.1504;-4.4243,.7648,.5663;-3.9165,2.3492,-2.9845;-4.0876,3.4686,-1.6313;-3.138,1.9706,-1.4383;-6.8821,3.0744,-1.6928;-6.3531,2.4011,-3.2407;-7.3313,1.4124,-2.0957;-3.7188,1.4827,.4675;-4.29,-.0231,1.7198;-3.2569,.3182,2.6119;-5.0771,-1.1591,1.9771;-3.0162,-.4602,3.7409;-2.6337,1.1844,2.4025;-4.8187,-1.9325,3.1104;-5.8714,-1.4286,1.2957;-3.7943,-1.5934,3.9977;-2.2082,-.1866,4.4134;-5.4255,-2.8154,3.2932;-3.5987,-2.2067,4.8727;-3.0939,-4.775,1.0675;-2.1378,-4.5295,2.0344;-1.3826,-3.3361,1.979;-1.6584,-2.4431,.9156;-3.2938,-3.8264,.0471;-.3819,-2.9893,2.9483;-.9422,-1.1938,.8278;.0362,-.8794,1.8017;.3006,-1.8114,2.8615;.687,.3697,1.6882;1.4391,.6497,2.4205;.3525,1.2183,.6499;-.6323,.8166,-.2715;-.1859,-3.6856,3.7586;-3.6927,-5.6794,1.0831;-1.9606,-5.2373,2.8393;-4.041,-3.9836,-.7248;1.0524,-1.5498,3.6006;.8313,2.1848,.5337;-.9181,1.4607,-1.0968;-1.2656,-.3509,-.1879;-2.5992,-2.6953,-.0295;-2.9156,-1.0227,-1.3068;-4.253,-.4946,-2.4812;-5.1806,-.297,-3.2882;-6.2089,-.1421,-4.2558;-7.4923,-.6904,-4.0324;-5.9745,.5912,-5.4411;-8.5058,-.5102,-4.97;-7.6781,-1.2483,-3.1197;-6.9945,.7636,-6.3737;-4.9907,1.017,-5.6153;-8.2608,.2153,-6.1413;-9.4892,-.935,-4.7885;-6.8039,1.3276,-7.2826;-9.0542,.3526,-6.8709;/R:/0/N:58,54,56,26,37,52,53,27,35,31,34,50,49,30,38,51,28,33,29,32,48,47,46;4,5,22,18,20,16,17,2,15,3,7,6;1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(14,15)(17,18)(19,20)(22,23);(1,2)(4,5)(6,7);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3;3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1; 0.1300521 0.0688292 0.0575348 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= 1943 1950 1951 1951 1952 MxSgAt= 61 MxSgA2= 61. 1 Closed 1 1 1 -5593.88672454147 -5599.99676734852 -6.110042807046 -5604.66358159543 -4.666814246913 -5597.31801491156 7.345566683876 -5611.40217177820 -14.084156866640 -5612.32542504516 -0.923253266959 -5612.47278385654 -0.147358811388 -5612.81456059716 -0.341776740614 -5613.08179902158 -0.267238424422 -5613.13166611789 -0.049867096313 -5613.14583460656 -0.014168488668 -5613.14837420501 -0.002539598447 -5613.14880648811 -0.000432283101 -5613.14890552196 -0.000099033849 -5613.14891626876 -0.000010746808 -5613.14891770706 -0.000001438293 -5613.14891789033 -0.000000183272 -5613.14891788648 0.000000003849 -5613.14891769187 0.000000194606 -5613.14891812059 -0.000000428714 -5613.14891764578 0.000000474807 -5613.14891792505 -0.000000279271 -5613.14891785399 0.000000071059 -5613.14891776040 0.000000093594 -5613.14891760664 0.000000153754 -5613.14891754179 0.000000064860 -5613.14891755617 -0.000000014388 -5613.14891756705 -0.000000010876 -5613.14891756120 0.000000005844 -5613.14891755184 0.000000009364 -5613.14891751992 0.000000031916 -5613.14891753565 -0.000000015727 -5613.14891753465 0.000000001004 -5613.14891753402 0.000000000628 -5613.14891752987 0.000000004149 -5613.14891752745 0.000000002419 -5613.14891751846 0.000000008991 -5613.14891750891 0.000000009550 -5613.14891749347 0.000000015440 -5613.14891751072 -0.000000017251 -5613.14891753536 -0.000000024635 -5613.14891750708 0.000000028278 -5613.14891750752 -0.000000000438 -5613.14891750981 -0.000000002297 -5613.14891750957 0.000000000244 -5613.14891751 45 5.598638346683e+03 -2.351193704685e+04 7.207878729655e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 12831965 IEndB= 12831965 NGot= 671088640 MDV= 662531348 LenX= 662531348 LenY= 658273316 Requested convergence on RMS density matrix=1.00D-06 within 128 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. PT429145.900S Fri Jan 16 20:07:00 2026 -56.20984 -38.77530 -33.98053 -33.98026 -33.97728 -19.10258 -14.35383 -14.34978 -14.34672 -10.29146 -10.27467 -10.23186 -10.23066 -10.22712 -10.22539 -10.22400 -10.20699 -10.20655 -10.20447 -10.20378 -10.20263 -10.19347 -10.19231 -10.19213 -10.19143 -10.18531 -10.18479 -10.18320 -10.18119 -10.18100 -10.17631 -10.17574 -10.17555 -10.17396 -10.17238 -10.17128 -10.16960 -10.16521 -10.15890 -8.58553 -6.40872 -6.40723 -6.40712 -4.26022 -2.75734 -2.75306 -2.74898 -2.52428 -2.52391 -2.52383 -2.52264 -2.52263 -1.04678 -0.98145 -0.95544 -0.94513 -0.86616 -0.86256 -0.85041 -0.82231 -0.82117 -0.81603 -0.78096 -0.76186 -0.75835 -0.75289 -0.74878 -0.74635 -0.71583 -0.70664 -0.67070 -0.66053 -0.65957 -0.65348 -0.64966 -0.62200 -0.61981 -0.61631 -0.61040 -0.59711 -0.56671 -0.55986 -0.55158 -0.54031 -0.53404 -0.52900 -0.49715 -0.49629 -0.49401 -0.48633 -0.48435 -0.48232 -0.46436 -0.46157 -0.45271 -0.45249 -0.44712 -0.44023 -0.43880 -0.43668 -0.43199 -0.43006 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0.62572 0.62748 0.62894 0.63041 0.63398 0.63641 0.63788 0.64201 0.64267 0.64309 0.64446 0.64789 0.64876 0.65050 0.65180 0.65313 0.65531 0.65624 0.65831 0.66071 0.66154 0.66360 0.66579 0.66849 0.67013 0.67349 0.67470 0.67612 0.67791 0.67989 0.68027 0.68238 0.68279 0.68455 0.68706 0.68824 0.68913 0.69024 0.69264 0.69482 0.69766 0.69865 0.70094 0.70297 0.70348 0.70381 0.70604 0.70971 0.71104 0.71177 0.71517 0.71633 0.71753 0.71890 0.72147 0.72271 0.72411 0.72640 0.72822 0.72935 0.73119 0.73204 0.73347 0.73487 0.73762 0.73786 0.73921 0.73996 0.74354 0.74504 0.74572 0.74788 0.75018 0.75356 0.75408 0.75612 0.75794 0.76064 0.76124 0.76283 0.76465 0.76719 0.76872 0.77035 0.77178 0.77256 0.77416 0.77533 0.77771 0.78083 0.78225 0.78337 0.78501 0.78676 0.78876 0.79168 0.79391 0.79750 0.79873 0.80103 0.80301 0.80371 0.80508 0.80789 0.80993 0.81153 0.81302 0.81660 0.81767 0.82327 0.82619 0.82824 0.83078 0.83175 0.83331 0.83535 0.83835 0.83995 0.84179 0.84532 0.84622 0.84916 0.85360 0.85474 0.85644 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1.24166 1.24532 1.24821 1.25103 1.25665 1.26004 1.26083 1.26381 1.26625 1.26904 1.27189 1.27577 1.27732 1.28000 1.28482 1.28526 1.29057 1.29312 1.29750 1.30060 1.30609 1.30896 1.31477 1.31696 1.32147 1.32283 1.32805 1.32910 1.33210 1.33527 1.34226 1.34430 1.34623 1.34688 1.35305 1.35501 1.35722 1.35971 1.36711 1.36950 1.37223 1.37294 1.37531 1.37717 1.38025 1.38274 1.38796 1.39035 1.39344 1.39707 1.40199 1.40519 1.40720 1.41135 1.41197 1.41449 1.41754 1.41983 1.42786 1.42986 1.43302 1.43443 1.43849 1.44269 1.44494 1.44831 1.44878 1.45079 1.45686 1.46058 1.46198 1.46269 1.46472 1.47027 1.47216 1.47786 1.48172 1.48216 1.48533 1.48831 1.49206 1.49375 1.49634 1.50268 1.50480 1.50588 1.50785 1.51199 1.51738 1.52161 1.52555 1.52901 1.53362 1.54031 1.54262 1.54560 1.54742 1.54982 1.55175 1.55937 1.56104 1.56375 1.56848 1.57074 1.57635 1.57872 1.58491 1.58706 1.59052 1.59384 1.59428 1.60112 1.60710 1.60983 1.61069 1.61492 1.61948 1.62311 1.62412 1.62988 1.63342 1.63928 1.64094 1.64341 1.64887 1.65162 1.65754 1.65843 1.66093 1.66219 1.66595 1.67047 1.67589 1.68046 1.68510 1.68652 1.69252 1.69666 1.69862 1.70081 1.70301 1.70995 1.71564 1.72003 1.72644 1.72759 1.73071 1.73511 1.73835 1.74061 1.74595 1.74924 1.75647 1.76038 1.76330 1.76578 1.76668 1.76964 1.77452 1.77731 1.78229 1.78561 1.78872 1.79190 1.79355 1.79982 1.80605 1.80652 1.81036 1.81278 1.81540 1.82046 1.82417 1.82992 1.83570 1.83577 1.83769 1.84062 1.84364 1.84606 1.85246 1.85622 1.86333 1.86839 1.86863 1.87422 1.87564 1.88122 1.88480 1.88632 1.89308 1.89449 1.89700 1.90018 1.90441 1.90725 1.91355 1.91694 1.92201 1.92599 1.92618 1.93219 1.93354 1.93635 1.94251 1.94992 1.95760 1.96077 1.96339 1.97068 1.97570 1.97969 1.98236 1.99047 1.99741 2.00083 2.00472 2.00855 2.01534 2.01832 2.02181 2.02515 2.03087 2.03571 2.04145 2.04490 2.04829 2.05209 2.05895 2.06465 2.07141 2.07410 2.07663 2.08343 2.08738 2.09171 2.10159 2.10524 2.11049 2.11743 2.12212 2.12494 2.12867 2.13424 2.13656 2.13939 2.14508 2.15672 2.16030 2.16354 2.16970 2.17517 2.17896 2.18334 2.19658 2.19845 2.20273 2.21331 2.21864 2.22243 2.22689 2.23039 2.23489 2.24076 2.24222 2.24652 2.25074 2.26221 2.26764 2.27068 2.27402 2.28272 2.28720 2.29016 2.29155 2.29348 2.30202 2.30790 2.31373 2.32039 2.32502 2.33881 2.34295 2.34582 2.35146 2.35318 2.36316 2.36928 2.37967 2.38357 2.38719 2.39167 2.39519 2.40189 2.40428 2.40797 2.41836 2.42092 2.42864 2.43369 2.43494 2.45296 2.46088 2.46564 2.46797 2.47404 2.47689 2.48121 2.49109 2.49828 2.50496 2.50607 2.50670 2.51366 2.52299 2.53094 2.54310 2.54419 2.55233 2.56752 2.57423 2.58116 2.58428 2.59019 2.59217 2.60758 2.60937 2.61898 2.62599 2.63040 2.63148 2.65019 2.65803 2.66443 2.66753 2.67826 2.68559 2.69136 2.69671 2.70449 2.70906 2.71635 2.72060 2.72365 2.72885 2.73566 2.74097 2.74580 2.74994 2.75902 2.76468 2.76539 2.77385 2.77936 2.78003 2.78456 2.78798 2.79057 2.79403 2.79704 2.80184 2.80634 2.81181 2.81755 2.82024 2.82185 2.82832 2.83070 2.83789 2.84236 2.85378 2.85823 2.86517 2.86854 2.87717 2.88364 2.88489 2.89239 2.90136 2.90188 2.90290 2.90796 2.91185 2.92101 2.92737 2.92888 2.93551 2.93782 2.94277 2.95262 2.95734 2.96190 2.96667 2.97148 2.97529 2.98228 2.98603 2.98822 2.99020 2.99594 3.00207 3.00506 3.00666 3.01237 3.01572 3.01849 3.02530 3.02949 3.03434 3.03909 3.04508 3.05094 3.05211 3.05533 3.06415 3.06490 3.06650 3.07387 3.08023 3.08422 3.08849 3.09265 3.09872 3.10389 3.10734 3.10875 3.11275 3.11302 3.11743 3.11817 3.12562 3.12824 3.13002 3.13447 3.13654 3.13863 3.14107 3.14497 3.14587 3.15405 3.15577 3.15858 3.16051 3.16527 3.16542 3.16973 3.17229 3.17529 3.17790 3.18365 3.18608 3.19080 3.19373 3.19875 3.20094 3.20270 3.20423 3.20706 3.21310 3.21422 3.21675 3.22769 3.23023 3.23207 3.23388 3.23807 3.24065 3.24655 3.24835 3.25175 3.25978 3.26251 3.26488 3.26985 3.27251 3.27559 3.28000 3.28400 3.28888 3.29027 3.29107 3.29590 3.30116 3.30254 3.30598 3.30881 3.31759 3.31915 3.32303 3.32503 3.32808 3.33210 3.33657 3.33876 3.34099 3.34628 3.34878 3.35186 3.35624 3.35878 3.36045 3.36328 3.36737 3.37314 3.37481 3.37704 3.38330 3.38576 3.38936 3.39095 3.39402 3.40376 3.40688 3.41395 3.41543 3.42157 3.42222 3.42515 3.42672 3.42862 3.43089 3.43470 3.43544 3.43870 3.44119 3.44419 3.44805 3.45300 3.45526 3.45712 3.46437 3.46567 3.46933 3.47065 3.47518 3.47614 3.47858 3.48515 3.49162 3.49333 3.49403 3.49765 3.49991 3.50441 3.50524 3.51148 3.51617 3.51796 3.52066 3.52392 3.52516 3.52701 3.53067 3.53215 3.53451 3.53901 3.54008 3.54463 3.54688 3.55078 3.55530 3.55828 3.56001 3.56156 3.56505 3.57038 3.57352 3.57620 3.57977 3.58377 3.58498 3.59055 3.59650 3.59927 3.60350 3.60481 3.60998 3.61372 3.61782 3.62205 3.62392 3.62565 3.62832 3.63175 3.63516 3.63724 3.63916 3.64308 3.64617 3.65184 3.65387 3.65925 3.66082 3.66795 3.67097 3.67225 3.68059 3.68455 3.68715 3.69006 3.69727 3.69807 3.70202 3.70576 3.71288 3.71443 3.71655 3.72444 3.72647 3.72870 3.73097 3.73572 3.74343 3.74719 3.74763 3.75633 3.76189 3.76356 3.76841 3.77065 3.77253 3.77536 3.77750 3.78212 3.78389 3.78660 3.79196 3.79439 3.79989 3.80182 3.80450 3.80933 3.81046 3.81472 3.81552 3.82298 3.82831 3.83309 3.83524 3.84169 3.84343 3.84942 3.85431 3.85967 3.86581 3.86971 3.87735 3.88151 3.88577 3.88980 3.89056 3.89687 3.90034 3.90305 3.90694 3.91645 3.92024 3.92234 3.92479 3.92919 3.93357 3.94113 3.94418 3.94659 3.95025 3.96132 3.96498 3.97097 3.97287 3.98218 3.98588 3.98930 3.99948 4.00242 4.00354 4.01136 4.01353 4.02087 4.02268 4.02972 4.03239 4.03603 4.04365 4.04576 4.04822 4.06349 4.06733 4.06923 4.07019 4.07496 4.08171 4.08517 4.09138 4.09406 4.09588 4.09877 4.10241 4.11144 4.11404 4.11837 4.12608 4.12980 4.13416 4.14036 4.14358 4.14983 4.15255 4.16021 4.16261 4.16899 4.17341 4.17633 4.18051 4.18110 4.18770 4.19186 4.19443 4.20266 4.20525 4.21138 4.21223 4.21535 4.22172 4.22419 4.22681 4.23527 4.23793 4.24242 4.24539 4.25394 4.25647 4.26415 4.26588 4.26899 4.27138 4.27450 4.27787 4.27937 4.28066 4.28643 4.29055 4.29198 4.29495 4.29990 4.30140 4.30686 4.30971 4.31713 4.32309 4.32699 4.33003 4.33627 4.34050 4.34132 4.34858 4.35197 4.35400 4.35736 4.35946 4.36561 4.37013 4.37538 4.37786 4.37982 4.38712 4.38762 4.39035 4.39124 4.39473 4.39823 4.40125 4.40791 4.41276 4.42165 4.42360 4.42661 4.42897 4.43299 4.43559 4.44940 4.45241 4.45448 4.45695 4.46064 4.46368 4.47378 4.47937 4.48647 4.48747 4.49067 4.49544 4.49807 4.50014 4.50551 4.51278 4.51672 4.52692 4.52836 4.53134 4.53784 4.54282 4.54753 4.55399 4.55642 4.56437 4.57389 4.58236 4.58926 4.59238 4.60597 4.60982 4.61495 4.63213 4.64471 4.66627 4.67208 4.68160 4.68951 4.69296 4.70060 4.71042 4.71371 4.71683 4.72160 4.72684 4.73325 4.73576 4.73785 4.74021 4.74582 4.74838 4.76230 4.76508 4.76760 4.77035 4.77769 4.78322 4.78587 4.79636 4.80169 4.80812 4.81147 4.81842 4.82463 4.82867 4.83243 4.83743 4.83973 4.85410 4.85919 4.86351 4.86673 4.87466 4.88231 4.88427 4.88679 4.89146 4.89425 4.89949 4.90306 4.91649 4.92556 4.94057 4.94503 4.95142 4.95350 4.98057 4.98531 4.98831 4.99272 4.99864 5.00357 5.01089 5.01192 5.03153 5.03397 5.03957 5.04575 5.04729 5.05003 5.07045 5.07544 5.07958 5.08712 5.08992 5.10780 5.12096 5.12689 5.14904 5.15793 5.16223 5.16546 5.16945 5.18033 5.18737 5.20173 5.20790 5.21519 5.22461 5.22803 5.23697 5.24012 5.24819 5.25402 5.27038 5.27509 5.27663 5.27918 5.28361 5.29093 5.29547 5.30040 5.30871 5.31245 5.31465 5.32615 5.33288 5.33425 5.33988 5.34613 5.35542 5.37154 5.37527 5.38516 5.38803 5.39479 5.39778 5.40639 5.41044 5.41361 5.43106 5.43917 5.44292 5.45024 5.45785 5.46398 5.47777 5.48230 5.49300 5.50057 5.50732 5.51770 5.52891 5.53735 5.54986 5.55464 5.56770 5.57117 5.58540 5.59142 5.60896 5.62023 5.62674 5.63348 5.64153 5.64601 5.65334 5.66556 5.66745 5.67414 5.69797 5.70886 5.71852 5.73314 5.74086 5.75173 5.76412 5.77131 5.77477 5.78512 5.80032 5.81091 5.81436 5.81956 5.85298 5.86289 5.87287 5.88161 5.91127 5.91888 5.93084 5.93987 5.95636 5.98114 6.04045 6.04316 6.05999 6.07008 6.07797 6.08791 6.10523 6.11854 6.13372 6.18425 6.19610 6.20060 6.20887 6.22886 6.24976 6.28172 6.32940 6.42945 6.43612 6.55552 6.63099 6.68308 6.69661 6.71913 6.84580 6.90229 6.92524 6.97634 7.00053 7.30519 7.35741 7.98833 12.99741 12.99882 13.00153 13.00170 13.00172 13.00253 13.00386 13.01517 13.01935 13.19903 13.21183 13.22677 13.27257 13.28490 13.34103 13.57224 22.95692 23.07288 23.11944 23.18309 23.19632 23.21031 23.22478 23.24155 23.24867 23.27433 23.32065 23.32592 23.34277 23.36098 23.37187 23.38230 23.40812 23.42201 23.44201 23.45503 23.47234 23.66349 23.72963 23.79192 23.83612 23.98592 24.04048 24.09108 24.11112 24.19859 33.07003 33.14453 33.40086 44.59778 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 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 C C C C C C C C C C H C C H H H H H H H N N Cu C C C C C C H C H C H H H -0.787159 0.752443 0.533094 -0.605975 -0.937754 -0.784995 0.535536 0.191080 0.278479 -0.144321 0.210418 0.286248 0.213926 0.058983 0.349935 -0.218691 -0.046926 -0.207995 0.109042 -0.310215 0.161954 -0.252299 0.120331 0.083582 0.171340 -0.335859 -0.065251 0.364576 0.255503 0.064759 -0.257383 0.154210 0.342349 -0.272320 -0.106086 0.144541 -0.365410 -0.020592 0.105758 0.165931 0.119573 0.094226 0.097094 0.181460 0.129138 -0.176902 -0.259081 -0.201288 -0.339321 -0.006597 0.714710 -0.266511 -0.107263 -0.309388 0.168579 -0.293883 0.144116 -0.137588 0.166308 0.163111 0.184720 0.00000 14.4493 -13.3320 -1.2140 19.6977 -313.4133 -241.8260 -200.9615 75.3229 48.5241 -44.7310 -61.3463 10.2410 51.1054 75.3229 48.5241 -44.7310 3096.7954 -218.7560 100.0113 1063.2385 -358.6356 -305.2423 773.9637 51.2221 66.4573 181.4953 -30801.1964 -6982.1965 -9458.4250 3173.6000 -584.1531 2526.8642 368.3009 -2406.2389 342.7308 -7231.3214 -5444.6746 -2703.9657 -543.7531 -998.3865 50.6445 GINC-G4NODER18 ROOT 16-Jan-2026 0 TitleCard Required 0 1 Version=ES64L-G09RevD.01 HF=-5613.1489175 RMSD=1.101e-07 Dipole=5.6847913,-5.245228,-0.4776137 Quadrupole=-45.609503,7.6138976,37.9956054,56.0007053,36.076464,-33.2564208 PG=C01 [X(C30H25Br1Cu1N3O1)] 0 -5.552626 3.930336 0.776882 0 -5.301428 1.743098 -1.49646 0 -5.490988 0.839974 -0.286031 0 -4.024865 2.407369 -1.897484 0 -6.540231 2.157076 -2.192256 0 -6.538017 0.210579 -0.150438 0 -4.424314 0.764796 0.566255 0 -3.916526 2.34916 -2.984462 0 -4.087606 3.468553 -1.631302 0 -3.138001 1.970558 -1.438329 0 -6.882147 3.074395 -1.692759 0 -6.353129 2.401143 -3.240733 0 -7.331349 1.412355 -2.095682 0 -3.718769 1.482712 0.467487 0 -4.290021 -0.02314 1.719755 0 -3.25688 0.31824 2.611919 0 -5.07706 -1.1591 1.977087 0 -3.016163 -0.460217 3.740917 0 -2.633694 1.184385 2.402465 0 -4.818717 -1.932465 3.110437 0 -5.871372 -1.428611 1.295662 0 -3.794256 -1.593436 3.997684 0 -2.208215 -0.186605 4.413409 0 -5.425477 -2.81544 3.293177 0 -3.598748 -2.20669 4.872661 0 -3.093901 -4.775042 1.067531 0 -2.137785 -4.529532 2.034434 0 -1.382562 -3.336066 1.978959 0 -1.658393 -2.44314 0.915583 0 -3.293801 -3.826388 0.047142 0 -0.38189 -2.989299 2.948285 0 -0.942213 -1.193804 0.827784 0 0.036244 -0.879357 1.801714 0 0.300598 -1.811355 2.86154 0 0.687031 0.369708 1.688216 0 1.439074 0.649713 2.420521 0 0.352518 1.218297 0.649944 0 -0.632321 0.816555 -0.27148 0 -0.185878 -3.685644 3.758643 0 -3.692721 -5.67943 1.083115 0 -1.960631 -5.23733 2.839307 0 -4.041031 -3.983644 -0.724786 0 1.052367 -1.549758 3.600625 0 0.831302 2.184755 0.533678 0 -0.918102 1.460668 -1.096793 0 -1.265572 -0.350931 -0.187879 0 -2.599219 -2.695298 -0.029455 0 -2.915589 -1.022678 -1.306763 0 -4.253004 -0.494587 -2.481175 0 -5.180603 -0.297036 -3.288233 0 -6.208898 -0.142132 -4.255775 0 -7.492296 -0.690419 -4.032373 0 -5.97448 0.591246 -5.441122 0 -8.505797 -0.510227 -4.969975 0 -7.678148 -1.248275 -3.119668 0 -6.994507 0.763592 -6.373699 0 -4.990685 1.017 -5.615281 0 -8.260784 0.21528 -6.141324 0 -9.489218 -0.935049 -4.788468 0 -6.803905 1.327632 -7.282605 0 -9.054234 0.352557 -6.870859