Gaussian 09 24-Mar-2023 Gaussian 09 24-Apr-2013 ES64L-G09RevD.01 RB3LYP 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) 561.7905 0 1 AuxInfo=1/1/N:1,12,2,10,6,9,5,13,3,8,4,7,22,21;40,41,58,54,56,52,53,38,51,39,43,42;25,26,34,30,32,28,29,27;24;23/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:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14-1;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:61nC3C3C3C3C3C3C3C3C3C3HC3C3HHHHHHHNN2CuBrC2C2C3C3C3C3HC3HC3HHHCC3CCO1NHHHHHHHC3C3C3C3HC3HC3HHH/rB:s1;s2;s3;s1;s3;s4;s7;s6s8;s8;s10;s10;s12;s6;s1;s2;s5;s9;s12;s13;s7s13;s4s5;s21;s23;s23;s25;s26;s27;s27;s28;s28;s29;s29;s30s32;s30;s32;s34;s23;s38;s38;s38;s39;s39;s40;s40;s40;s41;s41;s41;s43;s43;s51;s51;s52;s52;s53;s53;s54s56;s54;s56;s58;/rC:-2.2173,-4.4488,.3465;-2.5721,-4.5257,1.6793;-3.3096,-3.4724,2.2674;-3.6404,-2.3742,1.4341;-2.5929,-3.3095,-.3943;-3.7361,-3.4736,3.6375;-4.4217,-1.2857,1.9694;-4.8412,-1.3236,3.3215;-4.4702,-2.4417,4.1423;-5.6269,-.2485,3.794;-5.9655,-.2479,4.8265;-5.9623,.7803,2.9371;-5.5051,.7388,1.6096;-3.4683,-4.3204,4.2632;-1.6601,-5.2456,-.1351;-2.2997,-5.3887,2.2811;-2.3368,-3.2125,-1.4463;-4.7976,-2.45,5.1781;-6.5705,1.6168,3.2631;-5.7539,1.526,.9089;-4.7517,-.2535,1.1473;-3.2736,-2.3052,.1347;-4.2732,-.4259,-.7984;-6.4431,-1.6813,-1.0751;-4.1157,-.297,-2.6351;-4.121,-.1878,-3.8535;-4.1431,-.0671,-5.2768;-3.8499,1.1638,-5.8997;-4.4669,-1.1747,-6.087;-3.883,1.2805,-7.288;-3.5997,2.0243,-5.2849;-4.492,-1.0511,-7.4745;-4.7008,-2.1233,-5.6131;-4.2023,.1747,-8.0811;-3.6577,2.2371,-7.7524;-4.7439,-1.9143,-8.0852;-4.2265,.2678,-9.1635;-2.6782,1.0051,-.681;-3.5292,2.2439,-.4539;-1.9016,.5804,.5513;-1.7402,1.1027,-1.8788;-3.4885,2.8505,.618;-4.316,2.6094,-1.5161;-2.4975,.5984,1.4605;-1.4776,-.4163,.4085;-1.0663,1.2806,.6965;-2.2143,1.4671,-2.7876;-.9319,1.8016,-1.6126;-1.2861,.1322,-2.0968;-4.3553,1.9302,-2.2734;-5.26,3.6503,-1.6016;-6.1215,3.6343,-2.7137;-5.3728,4.6809,-.6536;-7.0793,4.631,-2.8746;-6.0407,2.8314,-3.443;-6.341,5.6712,-.8304;-4.7121,4.6969,.2013;-7.1971,5.6575,-1.9329;-7.7387,4.6002,-3.7378;-6.4204,6.4646,-.0915;-7.9463,6.4341,-2.0578;/R:/0/N:40,41,34,58,30,32,54,56,1,12,28,29,2,10,52,53,6,9,26,25,5,13,27,3,8,51,4,7,39,38,24,23,22,43,21,42/E:(1,2)(5,6)(7,8)(11,12)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,32.4,33.2,36.1 g09 /aplic/Gaussian/g09d01_prebuilt/g09/l1.exe "/scratch/2764852.1.iqtc08.q/Gau-17172.inp" -scrdir="/scratch/2764852.1.iqtc08.q/" mem=10GB nprocshared=7 #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 12 12 12 12 12 12 12 12 12 12 1 12 12 1 1 1 1 1 1 1 14 14 63 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 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 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 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 1 1 1 1 2 2 3 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= 1.07D-06 NBF= 1810 NBsUse= 1792 1.00D-06 EigRej= 9.09D-07 NBFU= 1792 (5D, 7F) 11 14 15 16 17 18 19 20 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 1 2 3 4 5 6 7 8 9 10 12 13 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 21 22 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 23 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 -0.0856948311 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:1,12,2,10,6,9,5,13,3,8,4,7,22,21;40,41,58,54,56,52,53,38,51,39,43,42;25,26,34,30,32,28,29,27;24;23/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:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14-1;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:61nC3C3C3C3C3C3C3C3C3C3HC3C3HHHHHHHNN2CuBrC2C2C3C3C3C3HC3HC3HHHCC3CCO1NHHHHHHHC3C3C3C3HC3HC3HHH/rB:s1;s2;s3;s1;s3;s4;s7;s6s8;s8;s10;s10;s12;s6;s1;s2;s5;s9;s12;s13;s7s13;s4s5;s21;s23;s23;s25;s26;s27;s27;s28;s28;s29;s29;s30s32;s30;s32;s34;s23;s38;s38;s38;s39;s39;s40;s40;s40;s41;s41;s41;s43;s43;s51;s51;s52;s52;s53;s53;s54s56;s54;s56;s58;/rC:-2.2173,-4.4488,.3465;-2.5721,-4.5257,1.6793;-3.3096,-3.4724,2.2674;-3.6404,-2.3742,1.4341;-2.5929,-3.3095,-.3943;-3.7361,-3.4736,3.6375;-4.4217,-1.2857,1.9694;-4.8412,-1.3236,3.3215;-4.4702,-2.4417,4.1423;-5.6269,-.2485,3.7941;-5.9655,-.2479,4.8265;-5.9623,.7803,2.9371;-5.5051,.7388,1.6096;-3.4683,-4.3204,4.2632;-1.6601,-5.2456,-.1351;-2.2997,-5.3887,2.2812;-2.3368,-3.2125,-1.4463;-4.7976,-2.45,5.1781;-6.5705,1.6168,3.2631;-5.7539,1.526,.9088;-4.7517,-.2535,1.1473;-3.2736,-2.3052,.1347;-4.2732,-.4259,-.7984;-6.4431,-1.6813,-1.0751;-4.1157,-.2971,-2.6351;-4.121,-.1877,-3.8536;-4.1431,-.0671,-5.2768;-3.8499,1.1638,-5.8997;-4.4669,-1.1747,-6.087;-3.883,1.2805,-7.288;-3.5997,2.0243,-5.2849;-4.492,-1.0511,-7.4745;-4.7008,-2.1233,-5.6131;-4.2023,.1747,-8.0811;-3.6577,2.2371,-7.7524;-4.7439,-1.9143,-8.0852;-4.2265,.2678,-9.1635;-2.6782,1.0051,-.681;-3.5292,2.2439,-.4539;-1.9016,.5804,.5513;-1.7402,1.1027,-1.8788;-3.4885,2.8505,.618;-4.316,2.6094,-1.5161;-2.4975,.5984,1.4605;-1.4776,-.4163,.4085;-1.0663,1.2806,.6965;-2.2143,1.4671,-2.7876;-.9319,1.8016,-1.6126;-1.2861,.1322,-2.0968;-4.3553,1.9302,-2.2735;-5.26,3.6503,-1.6016;-6.1215,3.6343,-2.7137;-5.3728,4.6809,-.6536;-7.0793,4.631,-2.8746;-6.0407,2.8315,-3.443;-6.341,5.6712,-.8304;-4.7121,4.6969,.2013;-7.1971,5.6575,-1.9329;-7.7387,4.6001,-3.7378;-6.4204,6.4646,-.0915;-7.9463,6.4341,-2.0578;/R:/0/N:40,41,34,58,30,32,54,56,1,12,28,29,2,10,52,53,6,9,26,25,5,13,27,3,8,51,4,7,39,38,24,23,22,43,21,42/E:(1,2)(5,6)(7,8)(11,12)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,32.4,33.2,36.1 0.1226507 0.0762515 0.0574550 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= 1946 1946 1946 1946 1946 MxSgAt= 61 MxSgA2= 61. 1 Closed 1 1 1 -5596.54162840494 -5600.36022678125 -3.818598376305 -5572.01244828164 28.347778499612 -5569.70864520121 2.303803080420 -5608.56881178468 -38.860166583463 -5606.90271621694 1.666095567742 -5612.22510002752 -5.322383810584 -5612.24347361300 -0.018373585483 -5612.79140965570 -0.547936042700 -5612.90025933088 -0.108849675180 -5613.11047345246 -0.210214121576 -5613.14270662955 -0.032233177093 -5613.14890406558 -0.006197436027 -5613.15136140342 -0.002457337843 -5613.15146512315 -0.000103719725 -5613.15152950463 -0.000064381486 -5613.15153595649 -0.000006451861 -5613.15153748352 -0.000001527025 -5613.15153783826 -0.000000354743 -5613.15153779248 0.000000045779 -5613.15153759901 0.000000193470 -5613.15153759366 0.000000005357 -5613.15153755787 0.000000035787 -5613.15153754397 0.000000013901 -5613.15153758890 -0.000000044933 -5613.15153760230 -0.000000013402 -5613.15153764031 -0.000000038004 -5613.15153760627 0.000000034037 -5613.15153763050 -0.000000024233 -5613.15153763499 -0.000000004484 -5613.15153761092 0.000000024069 -5613.15153761207 -0.000000001146 -5613.15153761434 -0.000000002277 -5613.15153761474 -0.000000000395 -5613.15153761398 0.000000000762 -5613.15153761 35 5.598692393118e+03 -2.369909609794e+04 7.300571051893e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 12863190 IEndB= 12863190 NGot= 1342177280 MDV= 1333638171 LenX= 1333638171 LenY= 1329380139 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. PT355491.200S Sat Mar 25 05:47:27 2023 -56.23731 -38.88746 -34.09627 -34.09576 -34.07955 -19.10285 -14.37102 -14.35342 -14.34415 -10.28309 -10.24434 -10.23888 -10.23841 -10.23118 -10.22412 -10.22357 -10.21853 -10.21610 -10.21574 -10.21251 -10.20440 -10.20420 -10.20345 -10.20254 -10.19542 -10.17597 -10.17572 -10.17517 -10.17512 -10.17456 -10.17390 -10.17327 -10.17301 -10.17060 -10.17054 -10.16699 -10.16509 -10.15066 -10.14657 -8.61318 -6.43925 -6.43354 -6.43311 -4.36383 -2.86455 -2.86207 -2.83758 -2.55426 -2.55279 -2.55246 -2.54790 -2.54790 -1.04500 -0.99317 -0.96518 -0.94332 -0.87334 -0.85608 -0.84850 -0.83196 -0.82597 -0.80504 -0.77258 -0.77057 -0.76919 -0.74725 -0.74445 -0.74394 -0.70725 -0.69016 -0.68248 -0.68025 -0.67157 -0.65979 -0.65467 -0.62782 -0.61886 -0.61207 -0.60258 -0.59373 -0.57850 -0.56388 -0.55775 -0.54021 -0.53345 -0.53113 -0.50904 -0.50777 -0.49318 -0.48964 -0.48250 -0.47739 -0.47200 -0.45988 -0.45848 -0.45283 -0.45062 -0.44732 -0.44407 -0.43760 -0.43299 -0.43160 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1.21519 1.21858 1.22170 1.22414 1.22868 1.23675 1.23974 1.24193 1.24533 1.24869 1.25449 1.25557 1.25820 1.26286 1.26451 1.27055 1.27160 1.27552 1.27810 1.28021 1.28334 1.28823 1.28993 1.29222 1.29404 1.29634 1.30244 1.30884 1.31198 1.31276 1.31809 1.32118 1.32497 1.32740 1.33243 1.33457 1.33829 1.34039 1.34383 1.34824 1.35343 1.35575 1.35900 1.36105 1.36334 1.36874 1.36926 1.37455 1.37750 1.38070 1.38607 1.38811 1.38957 1.39608 1.39819 1.40227 1.40845 1.40939 1.41175 1.41501 1.41978 1.42137 1.42653 1.43053 1.43214 1.43729 1.43971 1.44453 1.44540 1.44895 1.45080 1.45391 1.45569 1.45684 1.45885 1.46220 1.46643 1.46700 1.47105 1.47395 1.47756 1.48203 1.48447 1.48918 1.49244 1.49620 1.49933 1.50207 1.50895 1.51135 1.51162 1.51684 1.52008 1.52333 1.52643 1.52977 1.53662 1.53770 1.54114 1.54136 1.54537 1.55219 1.55465 1.55684 1.56219 1.56384 1.56602 1.57288 1.57428 1.57713 1.58200 1.58495 1.58946 1.59465 1.59858 1.60026 1.60509 1.61036 1.61385 1.61799 1.61956 1.62344 1.62796 1.63027 1.63467 1.64107 1.64287 1.64907 1.65492 1.65708 1.66292 1.66678 1.66947 1.67190 1.67677 1.68488 1.68634 1.68826 1.69344 1.69738 1.70032 1.70423 1.70648 1.71125 1.71504 1.71644 1.72072 1.72417 1.72952 1.73157 1.73368 1.73978 1.74111 1.74659 1.75336 1.75759 1.76264 1.76557 1.76692 1.77052 1.77213 1.77375 1.77841 1.78026 1.78343 1.78366 1.78798 1.78961 1.79546 1.79768 1.80141 1.80411 1.80727 1.81072 1.81378 1.81928 1.82373 1.82484 1.82826 1.83081 1.83329 1.83440 1.83686 1.84062 1.84213 1.84597 1.85553 1.85801 1.86015 1.86558 1.86706 1.86990 1.87355 1.87779 1.88097 1.88307 1.88617 1.89427 1.89585 1.90217 1.90603 1.91064 1.91146 1.91879 1.92299 1.92541 1.93115 1.93937 1.94131 1.94558 1.94765 1.95309 1.95740 1.96339 1.96532 1.96931 1.97230 1.97896 1.98352 1.98605 1.99482 2.00347 2.00802 2.01540 2.01924 2.02285 2.03105 2.03227 2.03686 2.04166 2.04884 2.05346 2.06432 2.07057 2.07558 2.07755 2.08014 2.08916 2.09462 2.10068 2.10759 2.10976 2.11373 2.11980 2.12020 2.12959 2.13457 2.13823 2.14192 2.14903 2.15040 2.15768 2.16562 2.16822 2.17611 2.18109 2.18750 2.19511 2.20105 2.20986 2.21293 2.21526 2.21733 2.22389 2.23068 2.23470 2.23727 2.24133 2.24532 2.24651 2.25233 2.25674 2.26225 2.26580 2.27678 2.28239 2.29000 2.29821 2.29864 2.30647 2.31554 2.31685 2.32622 2.33243 2.33336 2.33672 2.34725 2.34821 2.35391 2.35463 2.36624 2.37389 2.38122 2.39282 2.39590 2.40026 2.40096 2.40629 2.41310 2.41731 2.42189 2.42582 2.42797 2.43384 2.43643 2.44235 2.45247 2.45459 2.46370 2.46677 2.47488 2.48653 2.49428 2.49756 2.50776 2.52013 2.52361 2.53933 2.54295 2.55290 2.55941 2.56415 2.57116 2.57744 2.58394 2.58865 2.59492 2.60266 2.60537 2.61629 2.63184 2.63670 2.63771 2.64190 2.65093 2.65710 2.65996 2.66610 2.67146 2.68597 2.68737 2.69759 2.70172 2.71570 2.71778 2.72175 2.72480 2.72991 2.73549 2.74052 2.74536 2.74559 2.75001 2.75653 2.75893 2.76351 2.76536 2.77269 2.77477 2.78036 2.78335 2.78555 2.78839 2.79482 2.79669 2.80203 2.80594 2.80708 2.81202 2.82652 2.83244 2.83575 2.83729 2.84094 2.84957 2.85975 2.86811 2.87094 2.87447 2.89145 2.89400 2.89830 2.90486 2.91459 2.92042 2.92403 2.92537 2.92994 2.93126 2.93437 2.93917 2.94419 2.94910 2.95210 2.96110 2.96376 2.96997 2.97075 2.97727 2.98113 2.98403 2.98791 2.98990 2.99766 3.00218 3.00669 3.01625 3.01849 3.02482 3.02968 3.03318 3.03918 3.04235 3.04278 3.04781 3.05346 3.05611 3.05786 3.06211 3.06304 3.06752 3.07042 3.07730 3.08094 3.08443 3.08793 3.09220 3.09585 3.09849 3.10276 3.10430 3.10834 3.11026 3.11444 3.11592 3.11765 3.12351 3.12469 3.12897 3.13212 3.13414 3.13746 3.14071 3.14532 3.14704 3.14986 3.15070 3.15453 3.15785 3.16003 3.16350 3.16383 3.16948 3.17240 3.17666 3.18008 3.18265 3.18561 3.18643 3.18927 3.19606 3.19737 3.20266 3.20882 3.21319 3.21584 3.21784 3.22241 3.22627 3.22989 3.23117 3.23410 3.23703 3.24078 3.24737 3.25669 3.25685 3.26121 3.26309 3.26635 3.26764 3.27330 3.27428 3.27604 3.28462 3.28613 3.29098 3.29352 3.29951 3.30025 3.30475 3.30732 3.31020 3.31667 3.31691 3.32317 3.32680 3.32999 3.33629 3.33831 3.34396 3.34683 3.34929 3.35122 3.35408 3.35648 3.36033 3.36620 3.36814 3.37310 3.37622 3.37787 3.38279 3.38502 3.38926 3.39137 3.39573 3.39755 3.39936 3.40649 3.40714 3.41022 3.41533 3.41740 3.42270 3.42532 3.42702 3.42810 3.43351 3.43497 3.44259 3.44443 3.44817 3.45005 3.45341 3.45396 3.45596 3.45882 3.46215 3.46588 3.46941 3.47456 3.47829 3.48165 3.48270 3.48770 3.48946 3.49320 3.49716 3.50028 3.50360 3.50573 3.51379 3.51622 3.51748 3.52110 3.52434 3.52578 3.52885 3.53512 3.53686 3.54124 3.54823 3.55061 3.55364 3.55551 3.55663 3.55693 3.56514 3.57012 3.57183 3.57585 3.57724 3.58026 3.58335 3.58511 3.59037 3.59184 3.59619 3.60118 3.60367 3.60642 3.61122 3.61295 3.61400 3.62070 3.62205 3.62873 3.63121 3.63587 3.63816 3.64375 3.64533 3.64829 3.65768 3.66034 3.66796 3.67064 3.67472 3.68144 3.68381 3.68780 3.69808 3.69887 3.70052 3.70795 3.70872 3.71622 3.72106 3.72522 3.72970 3.72992 3.73416 3.73699 3.74100 3.74729 3.75240 3.75443 3.75865 3.76299 3.76507 3.76868 3.77199 3.77474 3.77638 3.78139 3.78377 3.78970 3.79006 3.79549 3.79738 3.80151 3.80300 3.80702 3.81128 3.81357 3.81858 3.82184 3.82366 3.84192 3.84748 3.85071 3.85103 3.85221 3.86057 3.86459 3.87077 3.87523 3.87735 3.88076 3.88331 3.88852 3.89461 3.89757 3.90464 3.90580 3.91169 3.91506 3.91576 3.92392 3.92555 3.93287 3.93561 3.93938 3.94431 3.95052 3.95409 3.96263 3.96452 3.97752 3.98219 3.98479 3.98646 3.99191 3.99317 3.99954 4.00926 4.00935 4.01137 4.01828 4.02200 4.02681 4.02905 4.02987 4.03757 4.04060 4.04330 4.04883 4.05549 4.05958 4.06259 4.06407 4.07321 4.07887 4.08327 4.08403 4.09030 4.09697 4.09751 4.10527 4.11333 4.11698 4.12443 4.12673 4.13115 4.13734 4.13945 4.14885 4.15170 4.15699 4.16022 4.16693 4.17243 4.17629 4.17792 4.18127 4.18540 4.18726 4.19346 4.19572 4.19747 4.20306 4.21539 4.21806 4.22256 4.22682 4.23365 4.24340 4.24637 4.25145 4.25316 4.25578 4.26088 4.26486 4.26815 4.26935 4.27382 4.27598 4.27730 4.27995 4.28860 4.29211 4.29486 4.29595 4.29870 4.30098 4.30413 4.30636 4.30939 4.31890 4.32153 4.32800 4.33286 4.33917 4.34045 4.34341 4.34679 4.34955 4.35516 4.35870 4.36115 4.36266 4.36450 4.36842 4.37570 4.37891 4.38079 4.38241 4.38786 4.39089 4.40080 4.40752 4.41431 4.41632 4.41880 4.41909 4.42486 4.43106 4.43289 4.43812 4.44919 4.45291 4.45771 4.46544 4.47528 4.47931 4.48418 4.48740 4.49377 4.49843 4.50059 4.50476 4.51024 4.51324 4.51938 4.52114 4.52725 4.52950 4.53219 4.55097 4.55471 4.55634 4.56198 4.57472 4.57672 4.58319 4.60121 4.60231 4.61205 4.61301 4.61877 4.62813 4.63854 4.65426 4.66236 4.67507 4.67777 4.67925 4.68167 4.69166 4.70375 4.71101 4.71401 4.71720 4.72381 4.72793 4.72975 4.73714 4.73778 4.74529 4.74803 4.74973 4.75355 4.75942 4.76759 4.77585 4.77745 4.78936 4.79373 4.79495 4.80450 4.80624 4.81923 4.82162 4.82878 4.83545 4.83812 4.84197 4.84654 4.85061 4.85204 4.85894 4.86310 4.87352 4.88110 4.88193 4.89248 4.90219 4.90712 4.90930 4.92009 4.92712 4.93667 4.94216 4.96159 4.96313 4.97209 4.98201 4.98435 4.98550 4.99974 5.00711 5.01278 5.01765 5.01944 5.03217 5.03980 5.04570 5.05208 5.05784 5.07099 5.08090 5.08291 5.09013 5.09392 5.10699 5.11707 5.12467 5.13509 5.14332 5.15364 5.17016 5.17355 5.17949 5.18327 5.18835 5.20189 5.20431 5.20985 5.21970 5.23213 5.24399 5.24533 5.25761 5.26394 5.26683 5.27393 5.27843 5.28046 5.28128 5.28455 5.30042 5.30631 5.31686 5.32049 5.32697 5.32841 5.33517 5.34026 5.34650 5.34823 5.35357 5.36468 5.37272 5.37649 5.39364 5.39912 5.40294 5.40651 5.40796 5.41549 5.42267 5.42588 5.43789 5.44625 5.45103 5.45801 5.46750 5.47978 5.48452 5.49033 5.49824 5.51377 5.53071 5.53917 5.54831 5.56990 5.57477 5.58990 5.60103 5.60481 5.61211 5.61666 5.62973 5.63509 5.63739 5.64937 5.65610 5.66199 5.67774 5.68311 5.69719 5.71216 5.72789 5.73358 5.74481 5.76084 5.77038 5.77841 5.78362 5.79513 5.79758 5.80768 5.81512 5.83203 5.85889 5.86773 5.88019 5.88723 5.89607 5.91381 5.93206 5.94224 5.95748 5.97139 6.02622 6.05827 6.06960 6.08341 6.09714 6.10422 6.11520 6.11997 6.12215 6.20962 6.21159 6.21327 6.23204 6.23743 6.26292 6.28938 6.34204 6.42841 6.43748 6.54974 6.63158 6.67883 6.69153 6.73181 6.86830 6.92024 6.92791 6.95900 7.00249 7.31955 7.37218 8.18181 12.89573 12.89945 12.90213 12.90401 12.91066 12.91460 12.91624 12.92498 12.94739 13.11279 13.15028 13.17683 13.19296 13.23143 13.24320 13.50761 23.02009 23.11703 23.12613 23.13132 23.15474 23.17263 23.21428 23.21897 23.23479 23.24558 23.26202 23.26544 23.29780 23.33390 23.35815 23.37182 23.38518 23.39214 23.46241 23.48089 23.49323 23.72317 23.75110 23.81858 23.92702 24.02117 24.08881 24.10102 24.13874 24.24832 33.14216 33.20364 33.34876 44.62059 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 C C C C C C C C C C H C C H H H H H H H N N Cu 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 -0.299754 -0.073445 0.249705 0.356726 0.014934 -0.173965 -0.072802 0.339674 -0.255151 -0.069236 0.086259 -0.464597 0.173190 0.070667 0.107432 0.078113 0.047336 0.063125 0.098375 0.009085 0.377762 0.108671 -0.345038 -0.645224 -1.008521 -0.042107 0.779552 -0.026600 -0.261782 -0.331744 0.112166 -0.178351 0.083386 -0.076483 0.105492 0.095784 0.118281 1.802564 0.585745 -1.105477 -0.791494 -0.757321 0.078141 0.108606 0.128631 0.264155 0.100990 0.251762 0.134365 0.166566 0.244073 -0.206252 -0.120664 -0.321088 0.175349 -0.273221 0.151358 -0.078348 0.096368 0.093912 0.120365 0.00000 4.7807 -2.8212 7.1025 9.0144 -275.1202 -209.8930 -199.1563 -14.1335 -41.2514 -18.0789 -47.0637 18.1635 28.9002 -14.1335 -41.2514 -18.0789 3411.5130 -216.6409 701.1150 972.4324 166.3209 477.7496 844.5437 -64.9018 262.2902 70.2399 -32929.7565 -9115.7977 -13240.9340 -96.2780 -4661.7775 1488.0853 1489.6274 -3261.6730 1391.2745 -6451.3669 -6708.7292 -3795.4627 209.1442 -1119.2124 633.7980 GINC-G2NODEC2 ROOT 25-Mar-2023 0 Title 0 1 Version=ES64L-G09RevD.01 HF=-5613.1515376 RMSD=1.887e-07 Dipole=1.8808656,-1.1099544,2.7943378 Quadrupole=-34.9907027,13.5041147,21.4865881,-10.5078744,-30.6694184,-13.4412106 PG=C01 [X(C30H25Br1Cu1N3O1)] 0 -2.217303 -4.448797 0.346517 0 -2.572116 -4.525698 1.679344 0 -3.30965 -3.47239 2.267371 0 -3.640416 -2.374194 1.434094 0 -2.592923 -3.309457 -0.394349 0 -3.736087 -3.47356 3.637498 0 -4.421661 -1.285699 1.969394 0 -4.841217 -1.323611 3.321455 0 -4.470163 -2.441659 4.142339 0 -5.626933 -0.248506 3.794054 0 -5.965463 -0.247893 4.82648 0 -5.962282 0.78032 2.937074 0 -5.505079 0.738829 1.609563 0 -3.468273 -4.320432 4.263244 0 -1.66008 -5.245639 -0.135102 0 -2.29968 -5.388669 2.281152 0 -2.336787 -3.212456 -1.446281 0 -4.797615 -2.449982 5.178102 0 -6.570454 1.616778 3.263117 0 -5.75386 1.525965 0.908849 0 -4.751684 -0.25351 1.147325 0 -3.27364 -2.305172 0.134726 0 -4.273233 -0.425888 -0.798447 0 -6.443129 -1.681339 -1.075081 0 -4.115736 -0.297052 -2.635127 0 -4.121006 -0.187749 -3.853551 0 -4.143131 -0.067105 -5.27679 0 -3.849857 1.163779 -5.899701 0 -4.466915 -1.17473 -6.087034 0 -3.882955 1.280511 -7.28795 0 -3.599699 2.024326 -5.284943 0 -4.492013 -1.051119 -7.474482 0 -4.700777 -2.123336 -5.613115 0 -4.202299 0.174742 -8.081065 0 -3.657743 2.237127 -7.752377 0 -4.74386 -1.914327 -8.085167 0 -4.226463 0.267836 -9.163512 0 -2.67822 1.005125 -0.680997 0 -3.52917 2.243913 -0.453872 0 -1.90158 0.580379 0.551294 0 -1.74024 1.102696 -1.878761 0 -3.488477 2.850504 0.618045 0 -4.316012 2.609357 -1.516131 0 -2.497508 0.598402 1.460466 0 -1.477574 -0.416267 0.408534 0 -1.066295 1.280614 0.69647 0 -2.214335 1.467101 -2.787563 0 -0.931886 1.801638 -1.612608 0 -1.286147 0.132211 -2.096795 0 -4.355294 1.930222 -2.273454 0 -5.260024 3.650251 -1.601565 0 -6.121453 3.634298 -2.713695 0 -5.372829 4.680895 -0.653574 0 -7.079283 4.631033 -2.874629 0 -6.040693 2.831451 -3.443011 0 -6.341034 5.671187 -0.830424 0 -4.712073 4.696865 0.20128 0 -7.197093 5.657507 -1.932869 0 -7.738694 4.600149 -3.737768 0 -6.420444 6.464582 -0.091498 0 -7.946323 6.434124 -2.057822