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:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13-1,14-1;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;-5.5743,.7951,-.3382;-3.9854,2.3779,-1.8203;-6.4882,2.2026,-2.2558;-6.5898,.1086,-.3368;-4.5835,.7333,.6128;-3.7719,2.233,-2.8836;-4.0562,3.4543,-1.6336;-3.1583,1.9613,-1.2466;-6.7908,3.1606,-1.8117;-6.2507,2.3846,-3.3079;-7.3241,1.5093,-2.1612;-4.0401,1.5842,.7043;-4.5114,-.1289,1.7183;-3.6168,.2166,2.7464;-5.2174,-1.3411,1.7968;-3.4304,-.6331,3.8332;-3.0687,1.1537,2.6867;-5.0178,-2.1821,2.8916;-5.9114,-1.6074,1.0125;-4.1284,-1.841,3.9129;-2.735,-.349,4.618;-5.567,-3.1186,2.9404;-3.9816,-2.5055,4.7597;-3.1401,-4.8104,.9634;-2.2438,-4.5771,1.9886;-1.517,-3.3658,2.0159;-1.756,-2.4459,.9674;-3.311,-3.8299,-.0323;-.5745,-3.0277,3.0445;-1.0539,-1.1859,.946;-.1279,-.8838,1.974;.092,-1.8382,3.024;.5222,.3687,1.9118;1.2328,.6437,2.6865;.2437,1.2288,.8664;-.6887,.8358,-.1113;-.4066,-3.7412,3.8465;-3.7153,-5.729,.9162;-2.094,-5.3099,2.777;-4.0153,-3.9698,-.8466;.8003,-1.588,3.8088;.7256,2.1975,.7881;-.9304,1.4866,-.9454;-1.3269,-.3305,-.0733;-2.6393,-2.6845,-.0322;-2.9295,-.9854,-1.2765;-4.253,-.4946,-2.4812;-5.2019,-.3474,-3.2703;-6.3003,-.2701,-4.1659;-7.5782,-.713,-3.7551;-6.1482,.2782,-5.4583;-8.665,-.6143,-4.6189;-7.695,-1.1063,-2.7503;-7.2409,.366,-6.317;-5.1679,.6233,-5.7737;-8.4998,-.0791,-5.901;-9.6446,-.9524,-4.2924;-7.1135,.7855,-7.3112;-9.3506,-.0062,-6.5731;/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/2765822.1.iqtc08.q/Gau-3999.inp" -scrdir="/scratch/2765822.1.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= 1.00D-06 NBF= 1810 NBsUse= 1792 1.00D-06 EigRej= 9.13D-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 -0.0950990325 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:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13-1,14-1;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;-5.5743,.7951,-.3382;-3.9854,2.3779,-1.8203;-6.4882,2.2026,-2.2558;-6.5898,.1086,-.3368;-4.5835,.7333,.6128;-3.7719,2.233,-2.8836;-4.0562,3.4543,-1.6336;-3.1583,1.9613,-1.2466;-6.7908,3.1606,-1.8117;-6.2507,2.3846,-3.3079;-7.3241,1.5093,-2.1612;-4.0401,1.5842,.7043;-4.5114,-.1289,1.7183;-3.6168,.2166,2.7464;-5.2174,-1.3411,1.7968;-3.4304,-.6331,3.8332;-3.0687,1.1537,2.6867;-5.0178,-2.1821,2.8916;-5.9114,-1.6074,1.0125;-4.1284,-1.841,3.9129;-2.735,-.349,4.618;-5.567,-3.1186,2.9404;-3.9816,-2.5055,4.7597;-3.1401,-4.8104,.9634;-2.2438,-4.5771,1.9886;-1.5169,-3.3658,2.0159;-1.756,-2.4459,.9674;-3.311,-3.8299,-.0322;-.5745,-3.0277,3.0445;-1.0539,-1.1859,.946;-.1279,-.8837,1.974;.092,-1.8382,3.024;.5222,.3687,1.9118;1.2328,.6437,2.6865;.2437,1.2288,.8664;-.6887,.8358,-.1113;-.4066,-3.7412,3.8465;-3.7153,-5.729,.9162;-2.094,-5.3099,2.777;-4.0153,-3.9698,-.8466;.8003,-1.588,3.8088;.7256,2.1975,.7881;-.9304,1.4866,-.9454;-1.3269,-.3305,-.0733;-2.6393,-2.6845,-.0322;-2.9295,-.9854,-1.2765;-4.253,-.4946,-2.4812;-5.2019,-.3474,-3.2703;-6.3003,-.2701,-4.1659;-7.5782,-.713,-3.7551;-6.1482,.2782,-5.4583;-8.665,-.6143,-4.6189;-7.695,-1.1063,-2.7503;-7.2409,.366,-6.317;-5.1679,.6233,-5.7737;-8.4998,-.0791,-5.901;-9.6446,-.9524,-4.2924;-7.1135,.7855,-7.3112;-9.3506,-.0061,-6.5731;/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; 0.1285514 0.0700681 0.0582171 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= 1934 1947 1955 1956 1957 MxSgAt= 61 MxSgA2= 61. 1 Closed 1 1 1 -5591.81030386748 -5596.08772165465 -4.277417787167 -5589.87731481985 6.210406834796 -5458.98958156440 130.887733255448 -5594.29732428839 -135.307742723986 -5555.22389106566 39.073433222733 -5610.56069907037 -55.336808004715 -5611.03585815542 -0.475159085046 -5612.55860024669 -1.522742091276 -5612.48944875389 0.069151492809 -5612.88582485676 -0.396376102875 -5612.99877413327 -0.112949276509 -5613.11380600918 -0.115031875916 -5613.13008841373 -0.016282404549 -5613.13212860547 -0.002040191737 -5613.13243752892 -0.000308923451 -5613.13249581640 -0.000058287478 -5613.13252810055 -0.000032284146 -5613.13253354416 -0.000005443617 -5613.13253497431 -0.000001430148 -5613.13253263599 0.000002338325 -5613.13253298126 -0.000000345273 -5613.13253322189 -0.000000240634 -5613.13253325305 -0.000000031159 -5613.13253325 24 5.598682467884e+03 -2.352686551106e+04 7.215373763292e+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. PT290923S Mon Mar 27 20:14:56 2023 -56.20273 -38.78251 -33.98783 -33.98733 -33.98452 -19.10056 -14.36363 -14.35771 -14.34975 -10.28860 -10.27216 -10.24557 -10.24319 -10.24203 -10.23778 -10.22226 -10.22202 -10.22029 -10.22000 -10.21747 -10.20956 -10.20812 -10.20740 -10.20686 -10.20142 -10.18422 -10.18268 -10.18152 -10.18114 -10.17997 -10.17746 -10.17620 -10.17593 -10.17584 -10.17208 -10.17047 -10.16748 -10.16047 -10.15418 -8.57846 -6.40219 -6.39999 -6.39967 -4.26771 -2.76423 -2.76115 -2.75664 -2.51763 -2.51714 -2.51688 -2.51512 -2.51511 -1.04468 -0.99488 -0.96872 -0.94224 -0.87690 -0.86415 -0.84968 -0.83595 -0.83037 -0.82014 -0.77860 -0.77626 -0.77300 -0.75152 -0.74844 -0.74548 -0.71238 -0.70580 -0.68540 -0.67442 -0.66442 -0.65856 -0.64572 -0.63131 -0.62022 -0.61901 -0.60957 -0.59664 -0.58228 -0.56661 -0.55599 -0.54395 -0.53932 -0.53361 -0.51223 -0.51120 -0.49700 -0.49540 -0.48649 -0.48403 -0.46645 -0.46332 -0.46113 -0.45932 -0.45239 -0.45113 -0.44582 -0.44027 -0.43808 -0.43513 -0.43395 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0.37931 0.38103 0.38228 0.38553 0.38705 0.38925 0.39168 0.39307 0.39464 0.39629 0.39742 0.39974 0.40152 0.40320 0.40563 0.40722 0.41136 0.41409 0.41485 0.41750 0.42006 0.42162 0.42327 0.42430 0.42711 0.42791 0.42889 0.43376 0.43498 0.43736 0.43841 0.44109 0.44356 0.44518 0.44671 0.44899 0.44957 0.45354 0.45440 0.45763 0.45820 0.46082 0.46244 0.46801 0.46954 0.47049 0.47187 0.47587 0.47629 0.47846 0.47916 0.48134 0.48263 0.48513 0.48698 0.49030 0.49377 0.49434 0.49630 0.49776 0.50028 0.50207 0.50511 0.50528 0.50782 0.50864 0.51209 0.51508 0.51637 0.51986 0.52103 0.52161 0.52488 0.52558 0.52714 0.53032 0.53110 0.53350 0.53484 0.53523 0.53577 0.53971 0.54045 0.54503 0.54629 0.54896 0.54999 0.55053 0.55346 0.55528 0.55629 0.55719 0.56085 0.56265 0.56343 0.56661 0.56869 0.57142 0.57379 0.57465 0.57793 0.57937 0.57970 0.58251 0.58460 0.58616 0.58740 0.59031 0.59142 0.59269 0.59464 0.59658 0.60047 0.60216 0.60424 0.60523 0.60627 0.60893 0.60984 0.61471 0.61568 0.61752 0.61832 0.61974 0.62310 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1.23864 1.24140 1.24490 1.25031 1.25382 1.25716 1.25841 1.26147 1.26344 1.26709 1.26790 1.27211 1.27578 1.27968 1.28672 1.28780 1.29150 1.29197 1.29646 1.30050 1.30104 1.30229 1.30933 1.31434 1.31597 1.31921 1.31979 1.32246 1.32869 1.33496 1.33679 1.33922 1.34249 1.34714 1.34891 1.35280 1.35741 1.35955 1.36166 1.36301 1.36665 1.36802 1.37294 1.37369 1.37526 1.38034 1.38362 1.38710 1.39008 1.39174 1.39530 1.39631 1.40270 1.40840 1.40967 1.41302 1.41535 1.41704 1.41914 1.42456 1.42587 1.43021 1.43085 1.43709 1.43891 1.44424 1.44795 1.44815 1.45270 1.45584 1.45848 1.46045 1.46381 1.46458 1.46787 1.47065 1.47941 1.48038 1.48326 1.48475 1.48876 1.49221 1.49290 1.49770 1.49804 1.50338 1.50483 1.50928 1.51296 1.52113 1.52317 1.52509 1.52897 1.53034 1.54224 1.54451 1.54656 1.54797 1.55273 1.55499 1.56165 1.56289 1.56726 1.56849 1.57404 1.57618 1.58069 1.58342 1.58635 1.59115 1.59627 1.59875 1.60149 1.60630 1.60932 1.61189 1.61567 1.61987 1.62307 1.62444 1.63075 1.63361 1.63583 1.64269 1.64432 1.64925 1.65131 1.65530 1.65733 1.66233 1.66633 1.66777 1.67310 1.67747 1.68104 1.68222 1.69008 1.69104 1.69453 1.69931 1.70459 1.71345 1.71484 1.71814 1.72308 1.72503 1.72693 1.73235 1.73451 1.74060 1.74444 1.74594 1.75132 1.75421 1.75959 1.76422 1.76558 1.77066 1.77329 1.77415 1.77508 1.77972 1.78517 1.78928 1.79070 1.79810 1.80112 1.80339 1.80523 1.81309 1.81444 1.81668 1.82256 1.82703 1.82958 1.83393 1.83577 1.83968 1.84622 1.84795 1.85236 1.85668 1.85729 1.86296 1.86710 1.86869 1.87297 1.87327 1.87631 1.88241 1.88688 1.88976 1.89452 1.89743 1.89932 1.90246 1.90784 1.90892 1.91299 1.91733 1.92244 1.92687 1.93040 1.94174 1.94538 1.95078 1.95493 1.95938 1.96339 1.97076 1.97303 1.97831 1.98100 1.98572 1.98916 1.99174 2.00053 2.00289 2.00676 2.01179 2.01600 2.01851 2.02499 2.02718 2.03723 2.04308 2.04670 2.04892 2.05312 2.06553 2.06667 2.07683 2.08700 2.08765 2.09063 2.09561 2.09905 2.10459 2.11181 2.11289 2.11931 2.12077 2.12622 2.13317 2.13548 2.14455 2.14920 2.14994 2.15677 2.15938 2.16814 2.16928 2.17603 2.17732 2.19061 2.19678 2.20011 2.21343 2.21438 2.22037 2.22364 2.23229 2.23405 2.23788 2.24064 2.24503 2.25159 2.25603 2.26007 2.26310 2.26628 2.27080 2.27847 2.28265 2.28529 2.29868 2.30180 2.30470 2.31509 2.31861 2.32192 2.33021 2.33478 2.33664 2.34682 2.35119 2.35937 2.36381 2.36558 2.37645 2.38425 2.38836 2.39075 2.39920 2.40362 2.40580 2.41174 2.41246 2.42157 2.42506 2.43060 2.43300 2.45067 2.45636 2.45943 2.46366 2.46511 2.48086 2.48953 2.49258 2.49643 2.50313 2.50518 2.51884 2.52334 2.52726 2.53049 2.53927 2.54476 2.56025 2.56829 2.57111 2.57938 2.58100 2.58657 2.59197 2.60675 2.60983 2.62310 2.62481 2.63233 2.65207 2.65542 2.65861 2.66292 2.67032 2.68249 2.68553 2.69182 2.69371 2.70355 2.70786 2.70854 2.71657 2.72417 2.72538 2.73215 2.74405 2.75035 2.75160 2.75824 2.76132 2.76603 2.76785 2.77367 2.77688 2.78360 2.78585 2.78767 2.79550 2.79870 2.80149 2.80199 2.80725 2.81262 2.82221 2.82629 2.83118 2.83297 2.83898 2.85502 2.85849 2.86267 2.86985 2.87309 2.87732 2.88910 2.89064 2.89774 2.90288 2.90701 2.91323 2.91959 2.92382 2.92648 2.92986 2.93556 2.93883 2.94041 2.94906 2.95468 2.95835 2.96337 2.97062 2.97361 2.97676 2.97760 2.98259 2.98630 2.99195 2.99326 3.00060 3.00272 3.00340 3.00685 3.01064 3.01644 3.02137 3.02750 3.03244 3.04163 3.04693 3.04840 3.05201 3.05927 3.06370 3.06471 3.06703 3.07508 3.08051 3.08565 3.08954 3.09101 3.09221 3.09588 3.10081 3.10523 3.10662 3.11001 3.11698 3.12055 3.12231 3.12402 3.13132 3.13304 3.13708 3.13886 3.14035 3.14483 3.14606 3.14925 3.15216 3.15651 3.15776 3.16180 3.16330 3.16780 3.17269 3.17611 3.17810 3.18222 3.18333 3.18591 3.19150 3.19367 3.20181 3.20280 3.20722 3.21191 3.21374 3.21870 3.22473 3.22525 3.22963 3.23330 3.23589 3.23974 3.24337 3.24689 3.24908 3.25262 3.25399 3.25948 3.26878 3.27105 3.27442 3.27741 3.28144 3.28244 3.28718 3.29199 3.29646 3.29785 3.29949 3.30237 3.30548 3.31120 3.31375 3.31724 3.31995 3.32052 3.32776 3.32947 3.33109 3.33676 3.33955 3.34360 3.34746 3.35236 3.35378 3.35445 3.36157 3.36191 3.36640 3.37373 3.37455 3.38045 3.38411 3.38760 3.39356 3.39594 3.39924 3.40054 3.40440 3.40763 3.41061 3.41351 3.41398 3.41535 3.41894 3.42353 3.42827 3.42883 3.43159 3.43357 3.43963 3.44399 3.44860 3.44926 3.45698 3.45831 3.46271 3.46380 3.46768 3.47106 3.47292 3.47406 3.47899 3.48430 3.48574 3.48941 3.49210 3.49483 3.50062 3.50409 3.50842 3.51031 3.51269 3.51297 3.52034 3.52120 3.52402 3.52937 3.53051 3.53160 3.53399 3.53763 3.53925 3.54281 3.54338 3.54880 3.55015 3.55428 3.55686 3.56146 3.56594 3.56828 3.57439 3.57667 3.58144 3.58259 3.58704 3.59161 3.59470 3.59971 3.60193 3.60469 3.60812 3.61307 3.61660 3.61850 3.62196 3.62248 3.62435 3.62907 3.63387 3.63540 3.63600 3.64158 3.64583 3.65092 3.65165 3.65792 3.65838 3.66616 3.66811 3.67398 3.67955 3.68530 3.68987 3.69246 3.69759 3.70096 3.70407 3.70574 3.71102 3.71207 3.71598 3.72018 3.72218 3.72932 3.73245 3.73423 3.74243 3.74352 3.74798 3.75393 3.75584 3.76122 3.76287 3.76734 3.76858 3.77158 3.77381 3.77683 3.77898 3.78743 3.78910 3.79450 3.79515 3.79855 3.80635 3.80738 3.81023 3.81332 3.82037 3.82238 3.82726 3.83200 3.83645 3.83953 3.84554 3.85152 3.85719 3.86311 3.86502 3.87205 3.87530 3.88057 3.88180 3.88566 3.88820 3.89259 3.89845 3.90018 3.90442 3.91797 3.92161 3.92522 3.92686 3.93000 3.93724 3.94384 3.94986 3.95088 3.95258 3.96036 3.96657 3.97345 3.97589 3.97910 3.98743 3.99176 3.99711 4.00147 4.00778 4.01220 4.01603 4.02129 4.02256 4.02420 4.02860 4.03304 4.04213 4.04679 4.05024 4.05495 4.06155 4.06725 4.07001 4.07255 4.07761 4.08488 4.08613 4.08921 4.09174 4.10248 4.10380 4.11138 4.11880 4.12268 4.12395 4.13021 4.13564 4.13728 4.14441 4.14881 4.15086 4.15558 4.16287 4.16730 4.16949 4.17024 4.17272 4.18375 4.18663 4.19015 4.19638 4.19693 4.20471 4.20594 4.21135 4.21466 4.21978 4.22356 4.22619 4.23003 4.23552 4.24005 4.24752 4.25277 4.25707 4.26291 4.26681 4.26865 4.27123 4.27481 4.27698 4.28260 4.28866 4.29109 4.29267 4.29370 4.29959 4.30210 4.30530 4.31032 4.31583 4.31994 4.32189 4.32693 4.32911 4.33465 4.33776 4.34423 4.34692 4.34877 4.34911 4.35066 4.35696 4.36257 4.36694 4.36838 4.37300 4.37739 4.37982 4.38483 4.38663 4.39354 4.39600 4.40114 4.40296 4.40841 4.41015 4.41743 4.41961 4.42472 4.42546 4.43223 4.43999 4.44675 4.44742 4.45273 4.46063 4.46417 4.46755 4.47544 4.47711 4.47898 4.48452 4.49083 4.49421 4.49533 4.49967 4.50257 4.51051 4.51451 4.52602 4.52940 4.53500 4.54025 4.54394 4.54488 4.55656 4.56272 4.56467 4.57867 4.58004 4.58590 4.60058 4.60850 4.61403 4.62020 4.63926 4.65364 4.66114 4.66863 4.67742 4.68285 4.68914 4.70016 4.71006 4.71126 4.71409 4.71958 4.72210 4.72643 4.72904 4.73402 4.74435 4.74534 4.74874 4.75668 4.76124 4.76488 4.77436 4.78105 4.78368 4.78660 4.79872 4.80695 4.80930 4.81493 4.82014 4.82603 4.82804 4.83281 4.83532 4.84705 4.85173 4.86006 4.86198 4.86640 4.86800 4.87245 4.87264 4.87671 4.88667 4.89229 4.89778 4.90905 4.92009 4.92959 4.93950 4.95018 4.95545 4.96306 4.96861 4.97628 4.98583 4.98707 4.99035 4.99938 5.01404 5.01859 5.02750 5.02958 5.03766 5.04635 5.04927 5.06590 5.06842 5.08537 5.09008 5.10346 5.10969 5.12785 5.13122 5.14441 5.15352 5.15773 5.16152 5.17069 5.17308 5.18508 5.18679 5.19450 5.20616 5.21220 5.21968 5.22662 5.23469 5.24061 5.25220 5.26096 5.26675 5.27303 5.27525 5.27853 5.28330 5.28933 5.29003 5.29880 5.30536 5.31001 5.31837 5.32617 5.32667 5.33315 5.34119 5.35402 5.36173 5.37491 5.37732 5.38463 5.38944 5.39469 5.39980 5.40464 5.41079 5.42536 5.42773 5.43720 5.44483 5.44873 5.45774 5.46927 5.48436 5.49342 5.49918 5.51131 5.52164 5.52715 5.53535 5.53710 5.54372 5.55776 5.56472 5.57797 5.59991 5.60390 5.60871 5.62090 5.62798 5.63624 5.64946 5.65501 5.65971 5.66796 5.67685 5.68217 5.70597 5.70816 5.71531 5.73627 5.75351 5.75479 5.76682 5.77309 5.77484 5.79023 5.79942 5.80366 5.81703 5.85033 5.85802 5.86526 5.87341 5.90147 5.90966 5.91955 5.93160 5.94497 5.95786 6.02479 6.02844 6.04932 6.05869 6.06644 6.09319 6.10732 6.12358 6.13104 6.17619 6.19184 6.19695 6.20658 6.21811 6.26767 6.28025 6.31906 6.41746 6.43448 6.54486 6.61753 6.67361 6.72211 6.73450 6.84342 6.87854 6.91520 6.96276 7.01468 7.30127 7.35862 8.00876 12.98999 12.99108 12.99321 12.99339 12.99427 12.99484 12.99657 13.00799 13.01315 13.19087 13.20505 13.21859 13.26648 13.27697 13.33484 13.56686 22.96823 23.07208 23.10380 23.17249 23.19072 23.20974 23.21695 23.23089 23.25763 23.27426 23.31327 23.32788 23.34147 23.36304 23.36618 23.37801 23.41216 23.41557 23.43342 23.45594 23.47302 23.65154 23.71829 23.77835 23.84027 23.99382 24.04608 24.07986 24.11477 24.20412 33.05660 33.12850 33.40047 44.59863 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 -0.739340 0.710152 0.525928 -0.624379 -0.924164 -0.773792 0.546448 0.225424 0.294033 -0.164313 0.213604 0.255337 0.217353 0.035273 0.258758 -0.112228 0.058758 -0.166171 0.032757 -0.191548 0.123266 -0.201641 0.061571 0.015304 0.093495 -0.282856 -0.019891 0.423934 0.242181 0.074835 -0.188238 0.121137 0.362668 -0.181735 -0.061256 0.080308 -0.305030 -0.037940 0.038140 0.109583 0.049622 0.066704 0.029778 0.128224 0.084977 -0.155550 -0.193012 -0.392766 -0.112950 0.005842 0.639231 -0.272001 -0.073595 -0.223018 0.166389 -0.236842 0.083795 -0.066902 0.103931 0.100152 0.122269 0.00000 11.3160 -11.8836 0.1261 16.4100 -294.3797 -238.0283 -205.7872 65.7864 36.2144 -35.1664 -48.3146 8.0368 40.2778 65.7864 36.2144 -35.1664 3050.0478 -124.3909 101.6508 1051.4333 -277.5699 -238.0423 828.0595 63.5596 64.7679 143.4242 -31173.7111 -6942.2108 -9403.3812 2390.2184 -1040.1479 1950.5217 391.1928 -2580.1128 465.8368 -7206.9096 -5893.2683 -2744.6430 -376.0613 -1050.2286 -4.1849 GINC-G1NODEC3 ROOT 27-Mar-2023 0 Title 0 1 Version=ES64L-G09RevD.01 HF=-5613.1325333 RMSD=8.338e-07 Dipole=4.4520756,-4.6753518,0.0496002 Quadrupole=-35.9207243,5.9751355,29.9455888,48.9106087,26.9245108,-26.1453393 PG=C01 [X(C30H25Br1Cu1N3O1)] 0 -5.552626 3.930336 0.776882 0 -5.301428 1.743098 -1.49646 0 -5.574271 0.795081 -0.338163 0 -3.985429 2.377898 -1.820332 0 -6.488216 2.202632 -2.255803 0 -6.589827 0.108602 -0.336836 0 -4.583478 0.733304 0.612823 0 -3.771908 2.232966 -2.883616 0 -4.056164 3.454283 -1.633624 0 -3.158267 1.961333 -1.246595 0 -6.79076 3.16063 -1.811747 0 -6.250717 2.3846 -3.307906 0 -7.324059 1.509342 -2.161195 0 -4.040118 1.584242 0.704314 0 -4.511367 -0.128888 1.71826 0 -3.616845 0.216574 2.746404 0 -5.217361 -1.3411 1.796764 0 -3.43039 -0.63313 3.833169 0 -3.06868 1.153711 2.686716 0 -5.017778 -2.182085 2.891634 0 -5.911369 -1.607405 1.012488 0 -4.128359 -1.841003 3.912892 0 -2.734987 -0.349002 4.618013 0 -5.56697 -3.118558 2.940433 0 -3.981583 -2.505471 4.759687 0 -3.140089 -4.810427 0.963394 0 -2.243844 -4.577139 1.988614 0 -1.516949 -3.365808 2.015893 0 -1.756033 -2.445884 0.967421 0 -3.311029 -3.829864 -0.032248 0 -0.574471 -3.027745 3.04453 0 -1.053884 -1.185909 0.945993 0 -0.12791 -0.883747 1.974027 0 0.091982 -1.838213 3.023985 0 0.522153 0.368721 1.911764 0 1.232751 0.643702 2.686475 0 0.243709 1.228759 0.866396 0 -0.688691 0.835813 -0.111265 0 -0.406574 -3.741234 3.846456 0 -3.71533 -5.729014 0.916186 0 -2.093955 -5.309871 2.776965 0 -4.015265 -3.969783 -0.846643 0 0.800285 -1.588034 3.808821 0 0.725574 2.197455 0.788057 0 -0.930444 1.486619 -0.945437 0 -1.326934 -0.330521 -0.073267 0 -2.639264 -2.684453 -0.032178 0 -2.929545 -0.985398 -1.276456 0 -4.253004 -0.494587 -2.481175 0 -5.201857 -0.347372 -3.270334 0 -6.300332 -0.270107 -4.165906 0 -7.578237 -0.712974 -3.75505 0 -6.148157 0.278196 -5.458276 0 -8.66496 -0.614309 -4.618895 0 -7.695007 -1.10632 -2.750294 0 -7.240869 0.366 -6.316995 0 -5.167866 0.62326 -5.773687 0 -8.499843 -0.079108 -5.901029 0 -9.644572 -0.952442 -4.292436 0 -7.113465 0.785494 -7.311239 0 -9.350553 -0.006147 -6.573129