Gaussian 09 25-Nov-2025 Gaussian 09 24-Apr-2013 ES64L-G09RevD.01 RB3LYP Gen SP #p b3lyp/gen pseudo=cards scf=(conver=6) scrf=(smd,solvent=toluene) 5D7F nosymm empiricaldispersion=gd3 int(acc2e=11,grid=ultrafine) 524.6877499999999 0 1 AuxInfo=1/0/N:2,13,3,11,7,10,6,14,4,9,5,8,23,22;30,29,39,35,37,33,34,32;25,24,26,27;28;1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14);(4,5)(6,7);(2,3,4);;/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;1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3;1.3,2-1,3-1,4-1;;/rA:42nCuC3C3C3C3C3C3C3C3C3C3HC3C3HHHHHHHNNOCOOCs3C2C3HC3C3C3C3HC3HC3HHH/rB:;s2;s3;s4;s2;s4;s5;s8;s7s9;s9;s11;s11;s13;s7;s2;s3;s6;s10;s13;s14;s1s8s14;s1s5s6;s1;s24;s25;s25;s25s26s27;;s1s29;s30;s29;s32;s32;s33;s33;s34;s34;s35s37;s35;s37;s39;/rC:-.8876,.1052,1.4545;-3.2727,-3.4119,.255;-4.2077,-2.8671,-.6052;-4.1219,-1.4988,-.9418;-3.0658,-.7493,-.3654;-2.2555,-2.5883,.7699;-5.0551,-.8426,-1.814;-2.9601,.6636,-.6441;-3.9034,1.282,-1.505;-4.9485,.4886,-2.0878;-3.7743,2.672,-1.7137;-4.4779,3.1847,-2.3646;-2.7586,3.3631,-1.0775;-1.8733,2.6574,-.2408;-5.858,-1.4324,-2.2484;-3.3089,-4.4593,.5372;-5.0075,-3.4739,-1.0213;-1.5014,-2.9821,1.445;-5.6643,.9769,-2.7441;-2.6348,4.433,-1.2123;-1.0633,3.1641,.2766;-1.967,1.3496,-.0294;-2.1487,-1.2956,.4741;1.0306,.1411,1.6626;1.7212,.4714,2.7293;1.0881,.9219,3.7995;2.9778,.3646,2.7342;3.4748,1.2218,5.5299;-2.6721,.4592,3.1271;-1.4981,.66,3.4527;-.2842,.8231,3.7094;-4.0192,.2064,2.7298;-4.6161,-1.0501,2.9679;-4.7591,1.1797,2.0244;-5.9033,-1.3211,2.5097;-4.0515,-1.8072,3.5032;-6.0457,.9002,1.5695;-4.3017,2.1437,1.8245;-6.6238,-.3503,1.8071;-6.3444,-2.2971,2.6956;-6.5948,1.6584,1.0173;-7.6254,-.5675,1.4457;/R:/0/N:39,35,37,2,13,33,34,3,11,7,10,29,30,6,14,32,4,9,5,8,25,28,1,23,22,26,27,24/E:(2,3)(4,5)(6,7)(8,9)(10,11)(14,15)(17,18)(19,20)(24,25)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,23.4 g09 /aplic/Gaussian/g09d01_prebuilt/g09/l1.exe "/scratch/3480050.1.iqtc08.q/Gau-11358.inp" -scrdir="/scratch/3480050.1.iqtc08.q/" mem=3GB nprocshared=14 #p b3lyp/gen pseudo=cards scf=(conver=6) scrf=(smd,solvent=toluene) 5D 1/38=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=7,8=11,11=2,16=1,17=8,25=1,30=1,70=32201,72=13,74=-5,75=-5,124=31/1,2,3 4//1 5/5=2,6=6,38=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 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 63 12 12 12 12 12 12 12 12 12 12 1 12 12 1 1 1 1 1 1 1 14 14 16 12 16 16 133 12 12 1 12 12 12 12 1 12 1 12 1 1 1 62.9295992 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 15.9949146 12.0000000 15.9949146 15.9949146 132.9054290 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 1 1 1 1 2 2 0 0 0 0 0 0 0 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 (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. (5D, 7F) 12 15 16 17 18 19 20 21 31 36 38 40 41 42 S 3 1.00 3.4061341000e+01 5.1235746000e+00 1.1646626000e+00 6.0251978000e-03 4.5021094000e-02 2.0189726000e-01 S 1 1.00 3.2723041000e-01 1.0000000000e+00 S 1 1.00 1.0307241000e-01 1.0000000000e+00 P 1 1.00 1.4070000000e+00 1.0000000000e+00 P 1 1.00 3.8800000000e-01 1.0000000000e+00 P 1 1.00 9.5774129632e-02 1.0000000000e+00 D 1 1.00 1.0570000000e+00 1.0000000000e+00 2 3 4 5 6 7 8 9 10 11 13 14 25 29 30 32 33 34 35 37 39 S 6 1.00 1.3575349682e+04 2.0352333680e+03 4.6322562359e+02 1.3120019598e+02 4.2853015891e+01 1.5584185766e+01 2.2245814352e-04 1.7232738252e-03 8.9255715314e-03 3.5727984502e-02 1.1076259931e-01 2.4295627626e-01 S 2 1.00 6.2067138508e+00 2.5764896527e+00 4.1440263448e-01 2.3744968655e-01 S 1 1.00 5.7696339419e-01 1.0000000000e+00 S 1 1.00 2.2972831358e-01 1.0000000000e+00 S 1 1.00 9.5164440028e-02 1.0000000000e+00 S 1 1.00 4.8475401370e-02 1.0000000000e+00 P 4 1.00 3.4697232244e+01 7.9582622826e+00 2.3780826883e+00 8.1433208183e-01 5.3333657805e-03 3.5864109092e-02 1.4215873329e-01 3.4270471845e-01 P 1 1.00 2.8887547253e-01 4.6445822433e-01 P 1 1.00 1.0056823671e-01 2.4955789874e-01 D 1 1.00 1.0970000000e+00 1.0000000000e+00 D 1 1.00 3.1800000000e-01 1.0000000000e+00 D 1 1.00 9.0985336424e-02 1.0000000000e+00 F 1 1.00 7.6100000000e-01 1.0000000000e+00 22 23 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 24 26 27 S 6 1.00 2.7032382631e+04 4.0523871392e+03 9.2232722710e+02 2.6124070989e+02 8.5354641351e+01 3.1035035245e+01 2.1726302465e-04 1.6838662199e-03 8.7395616265e-03 3.5239968808e-02 1.1153519115e-01 2.5588953961e-01 S 2 1.00 1.2260860728e+01 4.9987076005e+00 3.9768730901e-01 2.4627849430e-01 S 1 1.00 1.1703108158e+00 1.0000000000e+00 S 1 1.00 4.6474740994e-01 1.0000000000e+00 S 1 1.00 1.8504536357e-01 1.0000000000e+00 S 1 1.00 7.0288026270e-02 1.0000000000e+00 P 4 1.00 6.3274954801e+01 1.4627049379e+01 4.4501223456e+00 1.5275799647e+00 6.0685103418e-03 4.1912575824e-02 1.6153841088e-01 3.5706951311e-01 P 1 1.00 5.2935117943e-01 4.4794207502e-01 P 1 1.00 1.7478421270e-01 2.4446069663e-01 P 1 1.00 5.1112745706e-02 1.0000000000e+00 D 1 1.00 2.3140000000e+00 1.0000000000e+00 D 1 1.00 6.4500000000e-01 1.0000000000e+00 D 1 1.00 1.4696477366e-01 1.0000000000e+00 F 1 1.00 1.4280000000e+00 1.0000000000e+00 1 S 8 1.00 3.7751879923e+05 5.6589984311e+04 1.2878711706e+04 3.6453752143e+03 1.1870072945e+03 4.2646421902e+02 1.6570660164e+02 6.5598942707e+01 2.2811766128e-04 1.7688035931e-03 9.1993460227e-03 3.7411016434e-02 1.2189873737e-01 2.8983900714e-01 4.1531872174e-01 2.1905799287e-01 S 4 1.00 4.1441265811e+02 1.2832056039e+02 2.0622089750e+01 8.7821226045e+00 -2.4682525053e-02 -1.1716827406e-01 5.5301315941e-01 5.2242718609e-01 S 2 1.00 1.3741372006e+01 2.2431246833e+00 -2.2736061821e-01 7.1761210873e-01 S 1 1.00 8.9370549079e-01 1.0000000000e+00 S 1 1.00 1.0836699534e-01 1.0000000000e+00 S 1 1.00 3.8806178058e-02 1.0000000000e+00 P 6 1.00 2.0347596692e+03 4.8190468106e+02 1.5467482963e+02 5.7740576969e+01 2.3099052811e+01 9.3882478591e+00 2.3524822298e-03 1.9134070751e-02 9.0171105278e-02 2.6063284735e-01 4.2093485770e-01 2.4344615121e-01 P 3 1.00 3.7596171210e+01 5.1240690810e+00 2.0119996085e+00 -2.8991094530e-02 5.4919083831e-01 9.3793330488e-01 P 1 1.00 7.3860686002e-01 1.0000000000e+00 P 1 1.00 2.7110000000e-01 1.0000000000e+00 P 1 1.00 9.9540000000e-02 1.0000000000e+00 P 1 1.00 3.4015997020e-02 1.0000000000e+00 D 4 1.00 7.4129460637e+01 2.1359842587e+01 7.4995240537e+00 2.7601394169e+00 1.4363216676e-02 8.6628177096e-02 2.5631430541e-01 4.0374062368e-01 D 1 1.00 9.5362061236e-01 3.9427042447e-01 D 1 1.00 2.8420862520e-01 2.3091146816e-01 D 1 1.00 8.5000000000e-02 1.0000000000e+00 F 1 1.00 4.9360000000e+00 1.0000000000e+00 F 1 1.00 1.2090000000e+00 1.0000000000e+00 G 1 1.00 3.2450000000e+00 1.0000000000e+00 28 S 3 1.00 5.8778113443e+00 4.3631538286e+00 1.8048475155e+00 1.2859994983e-01 -3.4632569725e-01 6.9930637051e-01 S 1 1.00 3.7485237136e-01 1.0000000000e+00 S 1 1.00 1.6384858778e-01 1.0000000000e+00 S 1 1.00 2.7230462048e-02 1.0000000000e+00 S 1 1.00 1.1991533212e-02 1.0000000000e+00 P 4 1.00 4.2751856154e+00 1.9656663360e+00 4.7689195212e-01 2.1529749588e-01 4.5723074174e-02 -2.5019961976e-01 5.5660850066e-01 5.8218553406e-01 P 1 1.00 9.1450850296e-02 1.0000000000e+00 P 1 1.00 1.7592078473e-02 1.0000000000e+00 D 1 1.00 2.7941471548e-01 1.5040680034e-01 D 1 1.00 6.2419809739e-02 3.6150912942e-01 D 1 1.00 1.5987870156e-02 1.0000000000e+00 F 1 1.00 5.8777000000e-01 1.0000000000e+00 1 29 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 7 No pseudopotential on this center. 23 7 No pseudopotential on this center. 24 8 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 8 No pseudopotential on this center. 27 8 No pseudopotential on this center. 28 55 9 F and up 2 3.1232690 -28.88430900 0.00000000 S - F 2 2 2 4.0797500 2.4174060 3.1232690 84.54773000 16.65417300 28.88430900 0.00000000 0.00000000 0.00000000 P - F 2 2 2 5.5140800 2.1603160 3.1232690 157.04905900 26.42330700 28.88430900 0.00000000 0.00000000 0.00000000 D - F 2 2 2 1.8074100 0.8581820 3.1232690 13.17275300 3.34283300 28.88430900 0.00000000 0.00000000 0.00000000 29 6 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 6 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 6 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 1 No pseudopotential on this center. 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 42 42 42 1.00e+00 60 F Grimme-D3 -0.0571948877 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 0 524.6877499999999 AuxInfo=1/0/N:2,13,3,11,7,10,6,14,4,9,5,8,23,22;30,29,39,35,37,33,34,32;25,24,26,27;28;1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14);(4,5)(6,7);(2,3,4);;/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;1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3;1.3,2-1,3-1,4-1;;/rA:42nCuC3C3C3C3C3C3C3C3C3C3HC3C3HHHHHHHNNOCOOCs3C2C3HC3C3C3C3HC3HC3HHH/rB:;s2;s3;s4;s2;s4;s5;s8;s7s9;s9;s11;s11;s13;s7;s2;s3;s6;s10;s13;s14;s1s8s14;s1s5s6;s1;s24;s25;s25;s25s26s27;;s1s29;s30;s29;s32;s32;s33;s33;s34;s34;s35s37;s35;s37;s39;/rC:-.8876,.1052,1.4545;-3.2727,-3.4119,.255;-4.2077,-2.8671,-.6052;-4.1219,-1.4988,-.9418;-3.0658,-.7493,-.3654;-2.2555,-2.5883,.7699;-5.0551,-.8426,-1.814;-2.9601,.6636,-.6441;-3.9034,1.282,-1.505;-4.9485,.4886,-2.0878;-3.7743,2.672,-1.7137;-4.4779,3.1847,-2.3646;-2.7586,3.3631,-1.0775;-1.8733,2.6574,-.2408;-5.858,-1.4324,-2.2484;-3.3089,-4.4593,.5372;-5.0075,-3.4739,-1.0213;-1.5014,-2.9821,1.445;-5.6643,.9769,-2.7441;-2.6348,4.433,-1.2123;-1.0633,3.1641,.2766;-1.967,1.3496,-.0294;-2.1487,-1.2956,.4741;1.0306,.1412,1.6626;1.7212,.4714,2.7293;1.0881,.9219,3.7995;2.9778,.3646,2.7342;3.4748,1.2218,5.5299;-2.6721,.4592,3.1271;-1.4981,.66,3.4527;-.2842,.8231,3.7094;-4.0192,.2064,2.7298;-4.6161,-1.0501,2.9679;-4.7591,1.1796,2.0244;-5.9033,-1.3211,2.5097;-4.0515,-1.8072,3.5033;-6.0457,.9002,1.5695;-4.3017,2.1437,1.8245;-6.6238,-.3503,1.8071;-6.3444,-2.2971,2.6956;-6.5948,1.6584,1.0173;-7.6254,-.5675,1.4457;/R:/0/N:39,35,37,2,13,33,34,3,11,7,10,29,30,6,14,32,4,9,5,8,25,28,1,23,22,26,27,24/E:(2,3)(4,5)(6,7)(8,9)(10,11)(14,15)(17,18)(19,20)(24,25)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,23.4 0.000000 4.415604 0.000000 4.909199 1.382352 0.000000 4.333150 2.411089 1.411710 0.000000 2.964252 2.741747 2.417997 1.417562 0.000000 3.097534 1.406475 2.404109 2.756898 2.308125 0.000000 5.380537 3.749562 2.505629 1.436067 2.462672 4.190728 0.000000 3.001903 4.185128 3.744809 2.472697 1.443932 3.615303 2.833060 0.000000 4.386236 5.052486 4.256414 2.845629 2.475141 4.782239 2.436294 1.418959 0.000000 5.402363 4.848762 3.742676 2.438485 2.836087 4.988550 1.363219 2.463381 1.435639 0.000000 4.995911 6.414142 5.665570 4.255880 3.745018 6.012138 3.742073 2.416774 1.411566 2.507182 0.000000 6.079467 7.199311 6.308191 4.907805 4.633291 6.934845 4.105534 3.408839 2.165515 2.750825 1.087064 0.000000 4.530485 6.923832 6.413878 5.051206 4.184807 6.251743 4.848076 2.741471 2.413377 3.752141 1.383425 2.155148 0.000000 3.218583 6.248169 6.008470 4.777154 3.611446 5.355766 4.984815 2.306288 2.758858 4.191793 2.404829 3.401870 1.407744 0.000000 6.385954 4.107146 2.735280 2.173790 3.436362 4.839817 1.086792 3.919734 3.426458 2.131517 4.634024 4.820372 5.828688 6.052595 0.000000 5.247728 1.085347 2.155897 3.407762 3.825947 2.159719 4.653830 5.268826 6.122574 5.836110 7.492565 8.259409 8.006167 7.301535 4.839320 0.000000 5.992831 2.154633 1.086802 2.166051 3.409462 3.400970 2.748586 4.631746 4.906278 4.103973 6.306601 6.813417 7.197586 6.930016 2.529166 2.507041 0.000000 3.147724 2.176741 3.397095 3.842365 3.272616 1.085997 5.275160 4.447770 5.714375 6.033894 6.863803 7.835936 6.942894 5.897729 5.917904 2.504608 4.314772 0.000000 6.419095 5.828847 4.633890 3.428727 3.923002 6.056271 2.132268 3.438088 2.174583 1.086995 2.739923 2.534909 4.112672 4.843700 2.467416 6.772494 4.817600 7.109912 0.000000 5.375344 8.006323 7.492219 6.121299 5.268625 7.305532 5.835325 3.825829 3.409363 4.655861 2.156506 2.506568 1.085442 2.162522 6.772335 9.087725 8.257421 7.957911 4.844364 0.000000 3.282586 6.937293 6.858638 5.708145 4.442634 5.895338 6.029882 3.270879 3.844917 5.276687 3.398974 4.317004 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1.398306 3.408273 1.397983 3.407662 0.000000 6.090055 4.078554 3.973130 4.336751 4.745008 4.529032 4.910664 5.601143 6.034371 5.708725 7.123198 7.690258 7.689731 7.291110 5.042504 4.306777 4.121589 5.048551 6.385277 8.621296 7.972918 6.315549 4.852030 7.836021 8.527635 8.174586 9.694867 10.808980 4.611934 5.727568 6.891268 3.416953 2.148568 3.879670 1.087092 2.479949 3.402941 4.965072 2.158144 0.000000 5.930944 6.109447 5.367621 4.463329 4.490319 6.076596 4.079471 4.118376 3.707771 3.704115 4.054777 4.271788 4.691538 4.987316 4.556399 6.960903 5.746000 6.903586 3.934253 5.324531 5.780453 4.754731 5.365600 7.801622 8.572984 8.204330 9.811039 11.043159 4.612716 5.736271 6.911451 3.416800 3.880191 2.147852 3.403382 4.965758 1.086927 2.478973 2.158599 4.304139 0.000000 6.771340 5.334224 4.601629 4.340704 4.909514 5.777173 4.160254 5.258115 5.097119 4.557064 5.942032 6.205194 6.745509 6.806679 4.185419 5.882479 4.624552 6.582784 4.877033 7.548225 7.638961 6.153769 5.609698 8.687675 9.491383 9.147948 10.721811 11.962341 5.330757 6.563481 7.807106 3.905451 3.406719 3.406373 2.160019 4.306200 2.159880 4.305928 1.086753 2.488894 2.490090 0.000000 0.2725858 0.0555954 0.0538122 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 55. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1472 1472 1472 1472 1472 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -2792.75170417760 -2793.96528790786 -1.213583730259 -2767.47928271242 26.486005195439 -2789.28552578404 -21.806243071628 -2802.95540663238 -13.669880848339 -2797.66862450479 5.286782127591 -2804.79954342180 -7.130918917011 -2805.05699941740 -0.257455995594 -2805.19291625745 -0.135916840050 -2805.20419274519 -0.011276487743 -2805.20888997788 -0.004697232693 -2805.20931750540 -0.000427527523 -2805.20949775041 -0.000180245009 -2805.20952161584 -0.000023865428 -2805.20952554002 -0.000003924175 -2805.20952604029 -0.000000500270 -2805.20952618989 -0.000000149605 -2805.20952622498 -0.000000035090 -2805.20952622 18 2.781825938875e+03 -1.283755654948e+04 4.151104747034e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 6834762 IEndB= 6834762 NGot= 402653184 MDV= 398098583 LenX= 398098583 LenY= 395835063 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. 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0.97978 0.98365 0.98708 0.98993 0.99458 0.99858 1.00223 1.00305 1.01237 1.01266 1.01530 1.01608 1.02063 1.02265 1.02390 1.02817 1.03056 1.03322 1.03734 1.04310 1.04749 1.04833 1.05861 1.05949 1.06226 1.06385 1.06781 1.07297 1.08055 1.08574 1.08738 1.09481 1.10079 1.10287 1.10726 1.11285 1.11363 1.11844 1.11991 1.12757 1.13202 1.13694 1.14142 1.14347 1.15228 1.15895 1.16167 1.16433 1.17426 1.17978 1.18294 1.19238 1.19502 1.19624 1.20083 1.20729 1.21017 1.21593 1.22033 1.22087 1.22766 1.23149 1.23433 1.23965 1.24590 1.24710 1.25254 1.25765 1.26146 1.26491 1.27120 1.27408 1.27984 1.28355 1.28979 1.29368 1.29585 1.30555 1.31178 1.31636 1.32401 1.32778 1.33105 1.33512 1.33642 1.34212 1.34770 1.34951 1.35456 1.35800 1.36142 1.36673 1.37168 1.37322 1.38034 1.38428 1.38700 1.39090 1.39551 1.39856 1.39952 1.40640 1.41355 1.41685 1.42067 1.42142 1.42366 1.42794 1.43889 1.44076 1.44227 1.44946 1.45358 1.45799 1.46226 1.46705 1.46969 1.47257 1.48033 1.48107 1.49060 1.49677 1.49865 1.50563 1.51045 1.51992 1.52304 1.52649 1.52925 1.53954 1.54515 1.55612 1.56188 1.56287 1.56758 1.57005 1.57679 1.58138 1.59359 1.59775 1.60364 1.60536 1.61236 1.62167 1.62614 1.63344 1.63695 1.64785 1.65325 1.65698 1.66284 1.67618 1.68204 1.68618 1.69086 1.69612 1.69914 1.70765 1.72141 1.72295 1.72547 1.72750 1.74441 1.74811 1.75494 1.76196 1.76409 1.77894 1.77997 1.78581 1.78924 1.80109 1.80242 1.80732 1.81128 1.82416 1.83201 1.83721 1.83859 1.84368 1.84765 1.85369 1.85455 1.86117 1.86438 1.87270 1.87671 1.88448 1.89368 1.90216 1.90674 1.90727 1.91344 1.91672 1.93382 1.93794 1.94217 1.94797 1.95496 1.96036 1.96140 1.97383 1.97623 1.98430 1.98758 1.99526 2.00500 2.00776 2.01296 2.02234 2.03112 2.04100 2.04536 2.05687 2.06092 2.06588 2.07448 2.07818 2.08565 2.09434 2.09661 2.11244 2.11556 2.12012 2.12512 2.13667 2.14192 2.14773 2.14923 2.15904 2.16556 2.17658 2.18223 2.18458 2.19091 2.20562 2.20955 2.22283 2.22586 2.24099 2.24227 2.24738 2.25161 2.25781 2.25943 2.27338 2.27963 2.29439 2.29710 2.30369 2.30982 2.31220 2.32466 2.33145 2.33349 2.34999 2.35761 2.36613 2.36844 2.39052 2.39324 2.40255 2.41766 2.42414 2.42728 2.43241 2.44228 2.44356 2.44886 2.45641 2.45790 2.47352 2.47901 2.49212 2.49519 2.50534 2.50867 2.52311 2.53473 2.53941 2.54426 2.56003 2.56729 2.59335 2.60208 2.60956 2.61914 2.62332 2.64290 2.64366 2.65478 2.66332 2.67036 2.67954 2.69052 2.70147 2.71183 2.71991 2.73071 2.73766 2.74118 2.75376 2.75541 2.76118 2.77222 2.77818 2.78250 2.78731 2.79951 2.80011 2.80126 2.80733 2.80971 2.81660 2.83385 2.83583 2.84698 2.85090 2.85598 2.87061 2.88074 2.88839 2.90715 2.91529 2.91990 2.93108 2.94027 2.95138 2.95270 2.95986 2.96113 2.96550 2.96999 2.97539 2.97943 2.98333 2.99505 2.99994 3.00976 3.01376 3.01658 3.02830 3.03335 3.03746 3.05118 3.05704 3.05958 3.06353 3.06921 3.07220 3.08120 3.08402 3.09530 3.09607 3.10466 3.11255 3.11279 3.11694 3.12568 3.13216 3.13569 3.14032 3.14570 3.14582 3.15082 3.15683 3.16128 3.16502 3.17477 3.18152 3.18915 3.19141 3.19347 3.19923 3.20392 3.20912 3.21996 3.22545 3.22789 3.23091 3.23541 3.23760 3.24548 3.25265 3.25751 3.26501 3.26778 3.26922 3.27636 3.28033 3.28462 3.28815 3.29172 3.29538 3.29772 3.30371 3.30645 3.31197 3.31886 3.32040 3.32423 3.32629 3.33369 3.33995 3.34163 3.34699 3.35213 3.35821 3.35991 3.36369 3.37157 3.37653 3.38085 3.38718 3.38889 3.39282 3.39576 3.40044 3.40451 3.41052 3.41580 3.42013 3.42543 3.42836 3.43408 3.43555 3.44089 3.44729 3.45476 3.45656 3.46396 3.46565 3.46860 3.48116 3.48287 3.48593 3.49084 3.49496 3.50007 3.50290 3.50443 3.50863 3.51027 3.51799 3.52141 3.52401 3.53012 3.53138 3.53668 3.53734 3.54035 3.54773 3.55096 3.55462 3.55763 3.56318 3.57064 3.57321 3.57925 3.58219 3.58789 3.58897 3.59505 3.60260 3.60431 3.60687 3.61192 3.61493 3.62101 3.62227 3.62598 3.63032 3.63621 3.63955 3.64091 3.64760 3.64924 3.65847 3.66251 3.66764 3.67657 3.68663 3.69904 3.70557 3.71266 3.71546 3.71752 3.72148 3.72402 3.73383 3.73477 3.74010 3.74766 3.75032 3.75965 3.76607 3.76827 3.77636 3.78164 3.78465 3.79014 3.79552 3.79880 3.80061 3.81152 3.82119 3.82289 3.82520 3.82707 3.83473 3.84466 3.85578 3.86183 3.87215 3.87756 3.88534 3.89273 3.89608 3.90140 3.90638 3.93797 3.94322 3.94761 3.95342 3.96834 3.97346 3.97708 3.98823 3.99057 4.00473 4.00913 4.01315 4.01736 4.01812 4.02958 4.03104 4.03775 4.04867 4.05356 4.05773 4.05963 4.06820 4.07056 4.08118 4.08588 4.08942 4.10807 4.11393 4.11851 4.12301 4.12650 4.13520 4.14046 4.15249 4.15904 4.15963 4.17011 4.17549 4.18138 4.19008 4.19211 4.20170 4.20545 4.21424 4.21946 4.22134 4.22790 4.23421 4.25000 4.26173 4.26657 4.26906 4.27611 4.28629 4.29062 4.29594 4.30493 4.31350 4.32003 4.32637 4.33024 4.33537 4.33962 4.34764 4.35341 4.36214 4.36640 4.37407 4.37810 4.38499 4.38700 4.39341 4.40167 4.40477 4.41104 4.41719 4.42224 4.43046 4.43762 4.44545 4.45565 4.46118 4.46868 4.48111 4.48574 4.49696 4.49875 4.50522 4.51338 4.52332 4.52643 4.53265 4.53839 4.54567 4.55374 4.56365 4.58607 4.59497 4.61010 4.62361 4.64543 4.66186 4.67066 4.69049 4.70096 4.71111 4.71833 4.72220 4.72503 4.73316 4.73590 4.74338 4.75451 4.75573 4.76998 4.78180 4.79490 4.79895 4.80961 4.82487 4.84353 4.85112 4.85565 4.85728 4.86206 4.86857 4.88023 4.88656 4.88747 4.89535 4.90825 4.91052 4.93532 4.95774 4.97234 4.98010 4.98951 4.99250 5.01368 5.02220 5.02858 5.03186 5.05194 5.06139 5.06741 5.07934 5.11575 5.13984 5.16268 5.17165 5.18290 5.19498 5.20575 5.21510 5.21775 5.23445 5.23845 5.24644 5.25712 5.27505 5.27976 5.28292 5.28520 5.29143 5.29886 5.30212 5.30632 5.31581 5.31915 5.32362 5.33084 5.34589 5.35520 5.36127 5.36637 5.39209 5.39802 5.40998 5.41871 5.42192 5.42532 5.44052 5.46544 5.47049 5.47972 5.49155 5.50731 5.52038 5.53263 5.53677 5.55010 5.56852 5.57223 5.60245 5.62081 5.62849 5.63681 5.64962 5.65348 5.68207 5.70125 5.71630 5.76243 5.76319 5.78064 5.79968 5.81099 5.85869 5.86675 5.88250 5.90550 5.94884 5.95205 5.97992 6.00088 6.01805 6.03129 6.06529 6.06882 6.07526 6.10620 6.10819 6.14513 6.18106 6.19354 6.19702 6.22621 6.23416 6.25276 6.33334 6.34713 6.42134 6.42517 6.51582 6.55822 6.63253 6.64593 6.68026 6.70937 6.72028 6.73465 6.84257 6.87545 6.92643 6.93475 6.93897 6.95076 7.20240 7.28025 7.34309 7.39746 7.43818 7.49254 7.73976 13.02855 13.03029 13.03107 13.03126 13.03167 13.03254 13.03489 13.03613 13.04470 13.24083 13.24858 13.26643 13.28245 13.32215 13.33807 13.37709 19.81356 23.07319 23.11826 23.17456 23.22328 23.23304 23.25515 23.28739 23.31560 23.32051 23.36977 23.41547 23.43203 23.44278 23.46815 23.56150 23.72457 23.75701 23.78968 24.08282 24.19162 24.55471 33.08251 33.11807 44.33242 44.38409 44.47461 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 Cu C C C C C C C C C C H C C H H H H H H H N N O C O O Cs C C H C C C C H C H C H H H 0.271209 -0.308659 -0.086307 0.388223 0.536197 0.165407 -0.124098 0.323612 0.465308 -0.246344 -0.086784 0.063273 -0.132107 0.092189 0.025385 0.109510 0.044004 0.060751 0.028685 0.099217 0.071832 -0.386131 -0.303683 -0.954265 0.598011 -0.788524 -0.828947 0.959163 -0.106749 -1.198316 0.779470 0.986419 -0.150569 -0.215454 -0.183423 0.043934 -0.211378 0.099804 -0.133173 0.062397 0.066878 0.104034 0.00000 -2.0281 1.4811 3.2464 4.1044 -132.0271 -148.3871 -117.8826 18.9047 67.7496 6.8100 0.7385 -15.6215 14.8830 18.9047 67.7496 6.8100 1069.4461 -98.9799 -307.3524 313.3889 -22.0562 -165.1205 741.6905 59.3762 -224.4194 111.3365 -13117.9613 -2498.9320 -4602.1531 -51.0930 699.2578 -344.8149 -357.7846 1678.5195 272.2630 -2461.9146 -2500.1019 -1520.9451 51.8360 -32.4493 334.3787 GINC-G4NODEC9 ROOT 25-Nov-2025 0 TitleCard Required 0 1 Version=ES64L-G09RevD.01 HF=-2805.2095262 RMSD=1.747e-07 Dipole=-0.7979107,0.5827025,1.2772322 Quadrupole=0.5490591,-11.6142106,11.0651515,14.0551641,50.3701589,5.063044 PG=C01 [X(C21H14Cs1Cu1N2O3)] 0 -0.887575 0.10521 1.454503 0 -3.27271 -3.411869 0.254985 0 -4.207687 -2.867104 -0.605216 0 -4.121929 -1.498793 -0.94181 0 -3.065776 -0.749265 -0.365415 0 -2.255515 -2.588265 0.769925 0 -5.055133 -0.842564 -1.814038 0 -2.960121 0.66357 -0.644117 0 -3.903426 1.281966 -1.50505 0 -4.94846 0.488622 -2.087775 0 -3.774275 2.67204 -1.713695 0 -4.477946 3.184733 -2.364619 0 -2.758592 3.363057 -1.077496 0 -1.87331 2.657353 -0.240835 0 -5.857982 -1.432406 -2.248361 0 -3.308863 -4.459271 0.537155 0 -5.007535 -3.473927 -1.021327 0 -1.501429 -2.982064 1.444956 0 -5.664274 0.976928 -2.744072 0 -2.634843 4.43296 -1.212323 0 -1.063277 3.164146 0.276618 0 -1.967009 1.349632 -0.029401 0 -2.148665 -1.295633 0.474144 0 1.030596 0.141154 1.662628 0 1.721216 0.471399 2.729273 0 1.088146 0.921865 3.799536 0 2.977809 0.364596 2.734152 0 3.474813 1.221824 5.529908 0 -2.672077 0.459232 3.12712 0 -1.498069 0.659988 3.452718 0 -0.28424 0.823109 3.709367 0 -4.019241 0.206447 2.729839 0 -4.61614 -1.050059 2.967923 0 -4.759074 1.179646 2.024351 0 -5.903299 -1.321098 2.509718 0 -4.051459 -1.807155 3.503253 0 -6.045655 0.900161 1.569471 0 -4.301714 2.143654 1.824524 0 -6.623782 -0.35031 1.807056 0 -6.344433 -2.297125 2.695572 0 -6.594806 1.658425 1.017313 0 -7.625407 -0.567538 1.445681