Gaussian 09 27-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=1/0/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:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13-1,14.2;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:61nBr0C3C3CCO1NHHHHHHHC3C3C3C3HC3HC3HHHC3C3C3C3C3C3C3C3C3C3HC3C3HHHHHHHN2NCuC2C2C3C3C3C3HC3HC3HHH/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;s47;s48;s49;s50;s51;s51;s52;s52;s53;s53;s54s56;s54;s56;s58;/rC:-7.176,2.5075,1.8152;-6.0692,1.0214,.0763;-5.7402,.0569,1.219;-5.1857,2.1416,-.4564;-7.3442,.716,-.678;-6.4653,-.9116,1.4389;-4.6155,.3614,1.9413;-4.7462,1.8654,-1.4186;-5.8039,3.0229,-.6383;-4.3831,2.4296,.2246;-8.0717,.2417,-.0208;-7.758,1.64,-1.0881;-7.1409,.0446,-1.515;-4.1281,1.2025,1.6696;-4.06,-.3103,3.0392;-2.8474,.1958,3.5437;-4.6291,-1.4533,3.6251;-2.2113,-.4319,4.6097;-2.4062,1.0815,3.0912;-3.976,-2.0712,4.692;-5.5623,-1.8396,3.2435;-2.7702,-1.5743,5.1901;-1.2751,-.0278,4.9851;-4.4248,-2.9548,5.1382;-2.2743,-2.0658,6.0222;-4.0985,-4.2315,1.2423;-2.7797,-4.208,1.6503;-1.9833,-3.0768,1.3665;-2.5925,-2.0074,.6639;-4.6171,-3.1245,.5481;-.6079,-2.9702,1.7632;-1.8215,-.8215,.3651;-.4623,-.7537,.7686;.1237,-1.8577,1.4737;.2484,.4259,.4536;1.2906,.5174,.7478;-.3897,1.4451,-.227;-1.7422,1.2805,-.5829;-.1612,-3.8011,2.302;-4.7396,-5.0816,1.4492;-2.346,-5.0446,2.1911;-5.6513,-3.0939,.2256;1.165,-1.7854,1.7753;.1295,2.3613,-.4884;-2.2748,2.06,-1.1208;-2.4401,.1906,-.2899;-3.8885,-2.0494,.2637;-4.5612,-.4958,-.9521;-5.0801,-.2849,-2.752;-5.3645,-.1448,-3.9411;-5.7179,.0141,-5.3163;-7.0713,.0208,-5.7168;-4.7264,.1708,-6.3085;-7.4161,.1799,-7.0573;-7.844,-.1005,-4.9629;-5.0786,.3288,-7.6474;-3.6808,.1648,-6.0135;-6.4234,.3349,-8.0295;-8.4647,.1823,-7.3447;-4.2999,.4467,-8.397;-6.6952,.4579,-9.0746;/R:/0/N:58,54,56,37,26,52,53,35,27,34,31,50,49,38,30,51,33,28,32,29,48,46,47;4,5,22,18,20,16,17,2,15,3,7,6;1/E:(2,3)(6,7);(1,2)(4,5)(6,7);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2;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/2765821.1.iqtc08.q/Gau-3995.inp" -scrdir="/scratch/2765821.1.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 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= 1.05D-06 NBF= 1810 NBsUse= 1792 1.00D-06 EigRej= 9.62D-07 NBFU= 1792 (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 -0.0909399873 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=1/0/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:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13-1,14.2;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:61nBr0C3C3CCO1NHHHHHHHC3C3C3C3HC3HC3HHHC3C3C3C3C3C3C3C3C3C3HC3C3HHHHHHHN2NCuC2C2C3C3C3C3HC3HC3HHH/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;s47;s48;s49;s50;s51;s51;s52;s52;s53;s53;s54s56;s54;s56;s58;/rC:-7.176,2.5075,1.8152;-6.0692,1.0214,.0763;-5.7402,.0569,1.219;-5.1857,2.1416,-.4564;-7.3442,.716,-.678;-6.4653,-.9116,1.4389;-4.6155,.3614,1.9413;-4.7462,1.8654,-1.4186;-5.8039,3.0229,-.6383;-4.3831,2.4296,.2246;-8.0717,.2417,-.0208;-7.758,1.64,-1.0881;-7.1409,.0446,-1.5149;-4.1281,1.2025,1.6696;-4.06,-.3103,3.0392;-2.8474,.1958,3.5437;-4.6291,-1.4533,3.6251;-2.2113,-.4319,4.6097;-2.4062,1.0815,3.0912;-3.976,-2.0712,4.692;-5.5623,-1.8396,3.2436;-2.7702,-1.5743,5.1901;-1.2751,-.0278,4.9851;-4.4248,-2.9548,5.1382;-2.2743,-2.0658,6.0222;-4.0985,-4.2315,1.2423;-2.7797,-4.208,1.6503;-1.9833,-3.0768,1.3665;-2.5925,-2.0074,.6639;-4.6171,-3.1245,.548;-.6079,-2.9702,1.7632;-1.8215,-.8215,.3651;-.4623,-.7537,.7686;.1237,-1.8577,1.4737;.2484,.4259,.4536;1.2906,.5174,.7478;-.3897,1.4451,-.227;-1.7422,1.2805,-.5829;-.1612,-3.8012,2.302;-4.7396,-5.0816,1.4492;-2.346,-5.0446,2.1912;-5.6513,-3.0939,.2256;1.1651,-1.7854,1.7753;.1295,2.3613,-.4884;-2.2748,2.0601,-1.1208;-2.4401,.1906,-.2899;-3.8885,-2.0494,.2637;-4.5612,-.4958,-.9521;-5.0801,-.2849,-2.752;-5.3645,-.1448,-3.9411;-5.7179,.0142,-5.3163;-7.0713,.0208,-5.7167;-4.7264,.1708,-6.3085;-7.4161,.1799,-7.0573;-7.844,-.1005,-4.9628;-5.0787,.3288,-7.6474;-3.6808,.1648,-6.0135;-6.4234,.3349,-8.0294;-8.4647,.1823,-7.3447;-4.2999,.4467,-8.397;-6.6952,.4579,-9.0746;/R:/0/N:58,54,56,37,26,52,53,35,27,34,31,50,49,38,30,51,33,28,32,29,48,46,47;4,5,22,18,20,16,17,2,15,3,7,6;1/E:(2,3)(6,7);(1,2)(4,5)(6,7);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2;3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1; 0.1225828 0.0673985 0.0540217 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= 1917 1924 1925 1925 1929 MxSgAt= 61 MxSgA2= 61. 1 Closed 1 1 1 -5594.10039579380 -5598.00364556104 -3.903249767240 -5585.14946617660 12.854179384436 -5488.86910103178 96.280365144821 -5597.97364662573 -109.104545593953 -5575.89004095384 22.083605671893 -5611.37817563450 -35.488134680665 -5612.33463885700 -0.956463222494 -5612.62123527647 -0.286596419473 -5612.82177570032 -0.200540423852 -5613.05545664215 -0.233680941823 -5613.10101606008 -0.045559417931 -5613.12186568431 -0.020849624234 -5613.12309342676 -0.001227742450 -5613.12397238398 -0.000878957215 -5613.12399746336 -0.000025079382 -5613.12402238132 -0.000024917963 -5613.12402793585 -0.000005554530 -5613.12402835358 -0.000000417725 -5613.12402847213 -0.000000118554 -5613.12402838583 0.000000086296 -5613.12402839184 -0.000000006003 -5613.12402838153 0.000000010312 -5613.12402837123 0.000000010295 -5613.12402837911 -0.000000007878 -5613.12402839911 -0.000000019998 -5613.12402840757 -0.000000008464 -5613.12402840945 -0.000000001881 -5613.12402840608 0.000000003372 -5613.12402840964 -0.000000003563 -5613.12402840739 0.000000002248 -5613.12402840047 0.000000006923 -5613.12402840562 -0.000000005150 -5613.12402840875 -0.000000003130 -5613.12402841033 -0.000000001577 -5613.12402839982 0.000000010503 -5613.12402841361 -0.000000013781 -5613.12402842272 -0.000000009113 -5613.12402843662 -0.000000013906 -5613.12402843138 0.000000005244 -5613.12402835512 0.000000076265 -5613.12402835478 0.000000000333 -5613.12402835987 -0.000000005084 -5613.12402834306 0.000000016811 -5613.12402833763 0.000000005428 -5613.12402835465 -0.000000017018 -5613.12402837982 -0.000000025178 -5613.12402834347 0.000000036353 -5613.12402834140 0.000000002074 -5613.12402834557 -0.000000004171 -5613.12402834898 -0.000000003409 -5613.12402834463 0.000000004346 -5613.12402834119 0.000000003438 -5613.12402835644 -0.000000015247 -5613.12402834304 0.000000013400 -5613.12402834228 0.000000000762 -5613.12402835760 -0.000000015325 -5613.12402835619 0.000000001415 -5613.12402834377 0.000000012416 -5613.12402834364 0.000000000136 -5613.12402826691 0.000000076729 -5613.12402829919 -0.000000032280 -5613.12402829519 0.000000003998 -5613.12402829138 0.000000003805 -5613.12402829776 -0.000000006372 -5613.12402828278 0.000000014976 -5613.12402827841 0.000000004367 -5613.12402828572 -0.000000007309 -5613.12402829 68 5.598716575775e+03 -2.356017387399e+04 7.231062990546e+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. PT672810.300S Tue Mar 28 11:24:37 2023 -56.25744 -38.80424 -34.01229 -34.00795 -34.00451 -19.10419 -14.36511 -14.35794 -14.35189 -10.29901 -10.27090 -10.24266 -10.24225 -10.23697 -10.23429 -10.23224 -10.21936 -10.21761 -10.21697 -10.21431 -10.20726 -10.20543 -10.20451 -10.20321 -10.18817 -10.18592 -10.18475 -10.18290 -10.18197 -10.17875 -10.17677 -10.16943 -10.16913 -10.16810 -10.16786 -10.16775 -10.16042 -10.12976 -10.12226 -8.63341 -6.46070 -6.45292 -6.45285 -4.28967 -2.78863 -2.78311 -2.77547 -2.57538 -2.57336 -2.57329 -2.56711 -2.56711 -1.05205 -0.99066 -0.96546 -0.95492 -0.87394 -0.85748 -0.84956 -0.83305 -0.82710 -0.81916 -0.77335 -0.77014 -0.76145 -0.75616 -0.75309 -0.73815 -0.70607 -0.69670 -0.68844 -0.68243 -0.67140 -0.66719 -0.66049 -0.62874 -0.62832 -0.60435 -0.60303 -0.59646 -0.57932 -0.56842 -0.56369 -0.54292 -0.54071 -0.52526 -0.50998 -0.50858 -0.49947 -0.49386 -0.49090 -0.47835 -0.47001 -0.46093 -0.46023 -0.45781 -0.44754 -0.44632 -0.44560 -0.43973 -0.43708 -0.43353 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1.23289 1.23495 1.24216 1.24284 1.24863 1.25278 1.25399 1.25775 1.25993 1.26412 1.26662 1.27150 1.27273 1.27510 1.27786 1.28110 1.28610 1.28717 1.29004 1.29269 1.29566 1.29795 1.30057 1.30586 1.30847 1.31078 1.31436 1.31576 1.32083 1.32558 1.32625 1.32797 1.33144 1.33466 1.34130 1.34290 1.34937 1.35330 1.35447 1.36013 1.36102 1.36384 1.36447 1.36865 1.36960 1.37694 1.37805 1.38486 1.38756 1.39024 1.39066 1.39493 1.39668 1.40052 1.40589 1.41014 1.41328 1.41406 1.41601 1.42106 1.42602 1.43016 1.43053 1.43592 1.43602 1.43852 1.44231 1.44361 1.44999 1.45422 1.45833 1.45923 1.46283 1.46481 1.46545 1.46949 1.47310 1.47540 1.47762 1.48089 1.48228 1.48495 1.48736 1.49044 1.49133 1.49956 1.50454 1.51035 1.51200 1.51873 1.52410 1.52739 1.52981 1.53111 1.53227 1.53527 1.53780 1.54348 1.54572 1.54876 1.54935 1.55433 1.56172 1.56454 1.56903 1.57064 1.57307 1.57430 1.58458 1.58838 1.59058 1.59364 1.59927 1.60270 1.61008 1.61180 1.61667 1.61845 1.62243 1.62324 1.62895 1.63024 1.63266 1.63712 1.64057 1.64459 1.64818 1.64906 1.65322 1.65986 1.66097 1.66496 1.67007 1.67403 1.67863 1.68017 1.68640 1.69226 1.69456 1.69579 1.70140 1.70599 1.71066 1.71544 1.71767 1.72654 1.72876 1.73219 1.73424 1.73848 1.74045 1.74363 1.74558 1.75230 1.75382 1.76050 1.76317 1.76532 1.76690 1.77133 1.77347 1.77462 1.78164 1.78539 1.79094 1.79237 1.79736 1.80036 1.80274 1.80640 1.80797 1.81064 1.81483 1.81977 1.82162 1.82568 1.82765 1.83395 1.83756 1.84181 1.84597 1.84856 1.85149 1.85746 1.86063 1.86264 1.86517 1.86811 1.87366 1.87571 1.88119 1.88907 1.89274 1.89313 1.89716 1.90056 1.90473 1.91341 1.91632 1.92024 1.92364 1.92563 1.93085 1.93405 1.93949 1.94090 1.94170 1.94408 1.95435 1.95764 1.96267 1.96374 1.97075 1.97625 1.98018 1.98184 1.98598 1.99140 1.99765 2.00302 2.00683 2.01441 2.01919 2.02330 2.03507 2.03721 2.04107 2.04640 2.04820 2.05553 2.06253 2.06823 2.07685 2.07935 2.08351 2.09204 2.09549 2.10016 2.10185 2.10535 2.11391 2.11729 2.12006 2.12939 2.13560 2.13759 2.14033 2.14557 2.15392 2.16150 2.17000 2.17479 2.17708 2.18255 2.18625 2.19074 2.19230 2.20348 2.21096 2.21369 2.21932 2.22288 2.22928 2.23200 2.23877 2.23899 2.24370 2.24701 2.25179 2.25602 2.26181 2.26706 2.27505 2.28569 2.29021 2.29224 2.29522 2.29805 2.31226 2.31585 2.32288 2.32459 2.32864 2.33895 2.34098 2.34627 2.35324 2.35927 2.36653 2.37099 2.37703 2.38498 2.38991 2.39477 2.39779 2.40076 2.40190 2.40925 2.41590 2.41996 2.42477 2.42643 2.43528 2.43879 2.44958 2.45734 2.46021 2.47394 2.47875 2.48165 2.48838 2.50295 2.50425 2.50539 2.51696 2.52104 2.53359 2.53589 2.54707 2.55724 2.56990 2.57497 2.57841 2.58631 2.59407 2.59544 2.59837 2.59989 2.61032 2.62306 2.63477 2.63976 2.65205 2.65383 2.66308 2.66721 2.67258 2.67321 2.67915 2.68910 2.69176 2.70338 2.70702 2.71712 2.72056 2.72465 2.73160 2.73278 2.74044 2.74564 2.75091 2.75501 2.75707 2.76565 2.76934 2.77443 2.78043 2.78172 2.78589 2.79009 2.79158 2.79591 2.80393 2.80656 2.81124 2.81571 2.81848 2.82727 2.82809 2.83290 2.84130 2.84649 2.85537 2.86056 2.86673 2.87413 2.88279 2.89071 2.90017 2.90221 2.90346 2.90995 2.91237 2.91672 2.92452 2.92717 2.93186 2.93353 2.93946 2.94464 2.94801 2.95144 2.95387 2.96012 2.96557 2.96757 2.97323 2.97811 2.97885 2.98480 2.98661 2.99203 3.00221 3.00678 3.00898 3.01253 3.01587 3.01867 3.02790 3.02844 3.03721 3.03866 3.04191 3.04692 3.04842 3.05173 3.05583 3.05868 3.06474 3.06925 3.07417 3.07912 3.08498 3.08824 3.09326 3.09648 3.10021 3.10374 3.10648 3.11190 3.11405 3.11521 3.11656 3.12247 3.12928 3.13024 3.13464 3.13665 3.13969 3.14137 3.14310 3.14348 3.14848 3.15137 3.15298 3.15833 3.16195 3.16626 3.16983 3.17348 3.17560 3.17823 3.17969 3.18285 3.18328 3.19094 3.19467 3.19748 3.19837 3.20418 3.20826 3.21377 3.21728 3.21885 3.22424 3.22663 3.23008 3.23344 3.23812 3.24242 3.24307 3.25077 3.25189 3.25626 3.25813 3.26005 3.26734 3.26948 3.27395 3.27800 3.28060 3.28347 3.28515 3.28628 3.29408 3.29432 3.29864 3.30368 3.30516 3.31198 3.31756 3.32130 3.32282 3.32478 3.32844 3.33514 3.33908 3.34009 3.34249 3.35058 3.35266 3.35747 3.36008 3.36260 3.36362 3.36781 3.37331 3.37491 3.37751 3.38101 3.38456 3.38730 3.39073 3.39427 3.39693 3.40058 3.40698 3.41007 3.41265 3.41490 3.42190 3.42475 3.42581 3.42818 3.43301 3.43528 3.43745 3.44040 3.44354 3.44994 3.45255 3.45400 3.45882 3.46038 3.46504 3.46597 3.46847 3.47268 3.47366 3.48087 3.48337 3.48541 3.48984 3.49216 3.49513 3.49755 3.50020 3.50342 3.50687 3.51007 3.51537 3.51942 3.52056 3.52340 3.52535 3.53044 3.53187 3.53341 3.53840 3.54070 3.54532 3.54696 3.54981 3.55406 3.55957 3.56146 3.56343 3.56706 3.57302 3.57380 3.57986 3.58268 3.58473 3.58725 3.59110 3.59686 3.59903 3.60095 3.60566 3.61074 3.61529 3.61982 3.62109 3.63027 3.63088 3.63617 3.63666 3.64029 3.64795 3.65123 3.65245 3.65610 3.66029 3.66531 3.66712 3.66893 3.67288 3.67832 3.68209 3.68678 3.68909 3.69275 3.69614 3.70193 3.70328 3.70706 3.71070 3.71687 3.72106 3.72615 3.72981 3.73466 3.73673 3.74719 3.75015 3.75098 3.75918 3.76256 3.76454 3.76700 3.76823 3.77159 3.77419 3.77621 3.77950 3.78258 3.78468 3.79165 3.79215 3.79700 3.80044 3.80412 3.80578 3.80737 3.81121 3.81887 3.82380 3.82651 3.83120 3.83242 3.83991 3.84593 3.85248 3.85432 3.86087 3.87136 3.87441 3.87730 3.88176 3.88453 3.88836 3.89492 3.89899 3.90269 3.90580 3.91065 3.91437 3.91661 3.92436 3.92834 3.93640 3.94032 3.94152 3.94422 3.94710 3.94922 3.95498 3.96014 3.97060 3.97535 3.98237 3.99317 3.99951 4.00019 4.00643 4.01308 4.01584 4.02398 4.02504 4.02762 4.03454 4.03983 4.04111 4.04512 4.05096 4.05221 4.05743 4.06182 4.06439 4.06927 4.07663 4.07911 4.08228 4.08801 4.09177 4.09598 4.09833 4.10059 4.10903 4.11156 4.11356 4.11784 4.12325 4.12838 4.13372 4.14240 4.14496 4.14898 4.15492 4.15903 4.16249 4.16987 4.17127 4.17474 4.18070 4.18491 4.19115 4.19416 4.19773 4.20380 4.21215 4.21417 4.21838 4.22324 4.22578 4.23124 4.23321 4.23981 4.24164 4.24816 4.25210 4.25675 4.25924 4.26534 4.26790 4.27489 4.27549 4.27665 4.28148 4.28381 4.28519 4.28704 4.29259 4.29351 4.29751 4.29948 4.30473 4.31023 4.31307 4.31635 4.32139 4.32720 4.33268 4.34031 4.34256 4.34544 4.34927 4.35388 4.35831 4.36366 4.36543 4.36684 4.37013 4.37678 4.37845 4.38439 4.38653 4.38840 4.38919 4.39672 4.39993 4.40396 4.40820 4.41338 4.41613 4.41966 4.42134 4.42689 4.43012 4.43045 4.43816 4.43989 4.44661 4.44958 4.45377 4.45923 4.47170 4.47781 4.48209 4.49090 4.49996 4.50310 4.50912 4.51203 4.51859 4.51899 4.52888 4.53034 4.53326 4.54013 4.54047 4.54617 4.55467 4.56125 4.56842 4.57256 4.57664 4.58720 4.59561 4.61043 4.61254 4.61408 4.62837 4.64676 4.65282 4.67410 4.67774 4.67918 4.68092 4.68544 4.69252 4.70827 4.71051 4.71499 4.71653 4.72215 4.72670 4.72993 4.73896 4.74072 4.74458 4.75195 4.75596 4.76326 4.76620 4.76681 4.77850 4.78445 4.79363 4.79776 4.80979 4.81403 4.82091 4.83151 4.83350 4.83594 4.83880 4.84092 4.84609 4.85109 4.85975 4.86404 4.87176 4.87534 4.88306 4.88978 4.89131 4.89488 4.91148 4.91673 4.92621 4.92780 4.93513 4.94451 4.95140 4.96266 4.97425 4.98090 4.98341 4.99372 4.99913 5.00299 5.01210 5.01571 5.01801 5.02338 5.02860 5.04573 5.04980 5.06152 5.06568 5.07736 5.08245 5.08759 5.09994 5.10028 5.10648 5.11590 5.12232 5.13164 5.15175 5.15902 5.16634 5.18228 5.18937 5.19274 5.20076 5.20799 5.21437 5.22169 5.23639 5.23921 5.24599 5.25308 5.26283 5.26609 5.26843 5.27643 5.27728 5.28218 5.29077 5.29216 5.29966 5.30314 5.30882 5.32368 5.32651 5.33192 5.33566 5.34825 5.35074 5.35473 5.36684 5.37598 5.38274 5.39009 5.39374 5.39964 5.40814 5.41487 5.41775 5.42786 5.43444 5.43809 5.44506 5.45330 5.45894 5.46301 5.47490 5.48011 5.48951 5.50019 5.50866 5.52479 5.53572 5.54732 5.56035 5.56941 5.57565 5.58976 5.59736 5.60762 5.60864 5.62170 5.63009 5.64020 5.64433 5.65093 5.66190 5.66561 5.67092 5.67859 5.69961 5.71009 5.72307 5.74243 5.76318 5.76641 5.77159 5.77433 5.77958 5.79971 5.80650 5.82387 5.84982 5.86067 5.86932 5.87414 5.88342 5.89218 5.90875 5.91979 5.94204 5.95209 5.99616 6.01737 6.05875 6.07282 6.07997 6.09270 6.10218 6.11238 6.11894 6.14787 6.19369 6.20423 6.22005 6.22982 6.23731 6.24281 6.30048 6.34393 6.44115 6.44788 6.58571 6.62628 6.69332 6.71968 6.72357 6.88023 6.92119 6.95613 6.99902 7.02417 7.34553 7.41043 8.14682 12.96789 12.96851 12.96916 12.97026 12.97374 12.97587 12.98003 12.98557 12.99069 13.20818 13.22176 13.23935 13.25178 13.26977 13.32244 13.52714 22.96943 23.08655 23.12387 23.13506 23.17033 23.20754 23.21577 23.23992 23.25714 23.27019 23.28798 23.31192 23.31439 23.35865 23.36725 23.37847 23.41814 23.42795 23.43762 23.45782 23.49589 23.70585 23.74243 23.79927 23.81572 24.01295 24.03370 24.08655 24.11103 24.22912 33.13995 33.20716 33.42916 44.71066 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 -0.469602 0.507496 0.812682 -0.481468 -0.776621 -0.788219 0.277092 0.233579 0.219268 0.084646 0.121765 0.205503 0.255548 0.058584 0.289525 -0.067777 0.081430 -0.247422 0.030986 -0.273103 0.143652 -0.211145 0.081743 0.067847 0.109510 -0.357108 -0.082950 0.468490 -0.019035 0.049277 -0.248206 0.215977 0.342896 -0.277012 -0.056174 0.070220 -0.272454 0.045368 0.037936 0.100716 0.041752 0.002530 0.037209 0.115791 0.070720 -0.031685 -0.004343 0.117346 -0.814926 0.051316 0.386751 -0.106480 -0.208613 -0.164583 0.106478 -0.123752 0.093484 -0.181542 0.105733 0.101528 0.121847 0.00000 12.6617 -4.7312 3.7395 14.0245 -318.5356 -211.6363 -246.1841 30.0022 5.1607 -25.9045 -59.7503 47.1490 12.6013 30.0022 5.1607 -25.9045 3512.0715 114.4375 113.2731 958.4749 -121.4066 -92.4906 1094.6796 49.3463 97.9862 110.8682 -35596.8996 -4079.3100 -15231.9337 1437.7575 -784.8888 615.0444 512.8964 -2134.6803 510.6964 -6256.7566 -8502.6291 -3468.6610 -361.4105 -950.4461 120.3006 GINC-G1NODEC3 ROOT 28-Mar-2023 0 Title 0 1 Version=ES64L-G09RevD.01 HF=-5613.1240283 RMSD=7.799e-07 Dipole=4.9814843,-1.8613976,1.4712452 Quadrupole=-44.4228868,35.0541588,9.3687281,22.3059366,3.836819,-19.2593893 PG=C01 [X(C30H25Br1Cu1N3O1)] 0 -7.175997 2.507523 1.815164 0 -6.069224 1.021434 0.07627 0 -5.740167 0.056856 1.21903 0 -5.185709 2.141583 -0.456399 0 -7.344217 0.716033 -0.678034 0 -6.465326 -0.911567 1.438892 0 -4.615513 0.361418 1.941268 0 -4.746233 1.865384 -1.418593 0 -5.803856 3.022914 -0.638334 0 -4.38311 2.429642 0.224578 0 -8.071744 0.241723 -0.020806 0 -7.758024 1.639961 -1.088139 0 -7.140873 0.044588 -1.514946 0 -4.128091 1.202491 1.669624 0 -4.059966 -0.310263 3.03917 0 -2.847378 0.195801 3.543673 0 -4.629115 -1.45333 3.625081 0 -2.211308 -0.431935 4.609702 0 -2.406245 1.081484 3.091168 0 -3.976026 -2.071173 4.692024 0 -5.562317 -1.839572 3.243554 0 -2.770223 -1.574326 5.190142 0 -1.275133 -0.027833 4.985059 0 -4.424811 -2.954774 5.138193 0 -2.27426 -2.065796 6.022249 0 -4.098482 -4.231486 1.242301 0 -2.77967 -4.208027 1.650287 0 -1.983279 -3.076833 1.366532 0 -2.592474 -2.007397 0.663918 0 -4.617061 -3.124495 0.548047 0 -0.607861 -2.970181 1.76322 0 -1.821491 -0.821538 0.365145 0 -0.462308 -0.753713 0.768623 0 0.12375 -1.857698 1.473679 0 0.248443 0.425886 0.453591 0 1.29058 0.517448 0.747836 0 -0.389738 1.445082 -0.227039 0 -1.742159 1.28052 -0.582894 0 -0.161242 -3.801154 2.302019 0 -4.739632 -5.081601 1.449195 0 -2.345957 -5.044644 2.191153 0 -5.65132 -3.093918 0.225645 0 1.165053 -1.785415 1.77535 0 0.129492 2.361324 -0.488412 0 -2.274835 2.060054 -1.120793 0 -2.440085 0.190571 -0.28988 0 -3.888459 -2.04942 0.263675 0 -4.561207 -0.495756 -0.952134 0 -5.080146 -0.284916 -2.75201 0 -5.36452 -0.144815 -3.94108 0 -5.71788 0.014153 -5.316345 0 -7.07133 0.020795 -5.716745 0 -4.726385 0.170759 -6.308483 0 -7.416143 0.179926 -7.057301 0 -7.843975 -0.100526 -4.962846 0 -5.078652 0.328791 -7.647421 0 -3.680829 0.164817 -6.013534 0 -6.423388 0.334905 -8.029449 0 -8.464694 0.182297 -7.344717 0 -4.299911 0.446719 -8.396995 0 -6.69519 0.457875 -9.074557