Gaussian 09 30-Jun-2026 Gaussian 09 24-Apr-2013 ES64L-G09RevD.01 RB3LYP Gen SP #p b3lyp/gen scrf=(smd,solvent=toluene) 5D 7F nosymm empiricaldispersion=gd3 int(acc2e=11,grid=ultrafine) scf(MaxCycle=256) pseudo=cards 737.4972 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;12;13;25;26;27;28;29;31;33;35;42;24;39;43;23;21;22;40;41;44;11;14;15;16;17;18;19;20;30;32;34;36;37;38/rA:44nC0C0C0C0C0C0C0C0C0C0H0C0C0H0H0H0H0H0H0H0N0N0CuBr0C0C0C0C0C0H0C0H0C0H0C0H0H0H0Cs0O0O0C0Cs0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.6731,-4.0708,-.3543;-4.4775,-4.6985,-.0592;-3.2917,-3.9325,.0124;-3.404,-2.541,-.2415;-5.6848,-2.6846,-.6208;-2.01,-4.4893,.3433;-2.2396,-1.6968,-.0854;-.9879,-2.2799,.241;-.9027,-3.6993,.4397;.1152,-1.4099,.3857;1.0904,-1.8191,.6371;-.0621,-.0503,.2126;-1.3485,.4358,-.0846;-1.9415,-5.5596,.5208;-6.605,-4.627,-.3921;-4.4368,-5.7678,.134;-6.5999,-2.1321,-.8606;.0634,-4.1293,.6911;.7651,.6447,.3157;-1.5402,1.496,-.2204;-2.4043,-.3577,-.2176;-4.573,-1.9509,-.5905;-4.4144,.3188,-.3869;-4.0216,2.0216,-2.2278;-5.1628,.1903,1.6874;-4.2105,-.3633,2.6067;-6.0558,.5696,.9129;-3.1665,.4174,3.1416;-4.2679,-1.734,2.9321;-7.1667,.7039,.3021;-2.2072,-.1595,3.9706;-3.1125,1.4712,2.8845;-3.3053,-2.3032,3.7639;-5.0644,-2.3408,2.5131;-2.2696,-1.5214,4.2831;-1.4045,.4543,4.3715;-3.3591,-3.3631,3.999;-1.5172,-1.9686,4.9273;-7.3281,3.661,-1.2048;-8.3041,1.1167,-2.6642;-8.2628,.9614,-.4217;-8.1292,.3896,-1.6225;-6.1405,-.5946,-4.1155;-7.7916,-.8479,-1.6915; g09 /aplic/Gaussian/g09d01_prebuilt/g09/l1.exe "/scratch/3580170.1.iqtc12.q/Gau-2598395.inp" -scrdir="/scratch/3580170.1.iqtc12.q/" mem=6GB nprocshared=16 #p b3lyp/gen scrf=(smd,solvent=toluene) 5D 7F nosymm empiricaldispersi 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=2,7=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 Card Required 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 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 1 12 1 12 1 12 1 1 1 133 16 16 12 133 16 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 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 132.9054290 15.9949146 15.9949146 12.0000000 132.9054290 15.9949146 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 1 0 1 0 1 0 1 1 1 0 0 0 0 0 0 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. (5D, 7F) 11 14 15 16 17 18 19 20 30 32 34 36 37 38 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 31 33 35 42 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 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 40 41 44 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 39 43 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 6 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 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 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 7 No pseudopotential on this center. 22 7 No pseudopotential on this center. 23 29 No pseudopotential on this center. 24 35 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 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 40 8 No pseudopotential on this center. 41 8 No pseudopotential on this center. 42 6 No pseudopotential on this center. 43 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 44 8 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 44 44 44 1.00e+00 60 F Grimme-D3 -0.0819910028 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 0 737.4972 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;12;13;25;26;27;28;29;31;33;35;42;24;39;43;23;21;22;40;41;44;11;14;15;16;17;18;19;20;30;32;34;36;37;38/rA:44nC0C0C0C0C0C0C0C0C0C0H0C0C0H0H0H0H0H0H0H0N0N0CuBr0C0C0C0C0C0H0C0H0C0H0C0H0H0H0Cs0O0O0C0Cs0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.6731,-4.0708,-.3543;-4.4775,-4.6985,-.0593;-3.2917,-3.9325,.0124;-3.404,-2.5409,-.2415;-5.6848,-2.6846,-.6208;-2.01,-4.4893,.3433;-2.2396,-1.6968,-.0854;-.9879,-2.2799,.241;-.9027,-3.6993,.4397;.1152,-1.4099,.3857;1.0904,-1.8191,.6371;-.0621,-.0503,.2126;-1.3485,.4358,-.0845;-1.9415,-5.5596,.5208;-6.605,-4.627,-.3921;-4.4369,-5.7678,.134;-6.5999,-2.1321,-.8606;.0634,-4.1293,.6911;.7651,.6447,.3157;-1.5402,1.496,-.2204;-2.4043,-.3577,-.2176;-4.573,-1.9509,-.5905;-4.4144,.3188,-.3869;-4.0216,2.0216,-2.2278;-5.1628,.1903,1.6874;-4.2105,-.3633,2.6067;-6.0558,.5696,.9129;-3.1666,.4174,3.1416;-4.2679,-1.734,2.9321;-7.1667,.704,.3021;-2.2072,-.1596,3.9706;-3.1125,1.4712,2.8845;-3.3053,-2.3032,3.7639;-5.0644,-2.3408,2.5131;-2.2696,-1.5214,4.2831;-1.4045,.4543,4.3715;-3.3591,-3.3631,3.999;-1.5172,-1.9685,4.9273;-7.3281,3.661,-1.2048;-8.3041,1.1167,-2.6642;-8.2628,.9614,-.4217;-8.1292,.3896,-1.6225;-6.1405,-.5946,-4.1155;-7.7916,-.8479,-1.6915; 0.000000 1.382236 0.000000 2.413489 1.413491 0.000000 2.739037 2.416712 1.418974 0.000000 1.411678 2.414258 2.772212 2.316581 0.000000 3.752361 2.508816 1.436037 2.466022 4.206000 0.000000 4.182976 3.744132 2.472769 1.446604 3.623747 2.834501 0.000000 5.051032 4.256344 2.844387 2.477556 4.792381 2.436499 1.418882 0.000000 4.850318 3.745167 2.438077 2.839442 5.002284 1.363630 2.464379 1.435810 0.000000 6.413481 5.666139 4.255529 3.749289 6.023074 3.741794 2.418529 1.412345 2.506113 0.000000 7.197083 6.306844 4.904981 4.635969 6.945075 4.102247 3.409658 2.165303 2.747073 1.087068 0.000000 6.926016 6.416765 5.053879 4.192574 6.264857 4.849365 2.746161 2.414375 3.751518 1.382009 2.153462 0.000000 6.251788 6.012618 4.781955 3.620850 5.369142 4.987687 2.311300 2.758787 4.191991 2.402055 3.399041 1.406857 0.000000 4.111841 2.740280 2.174596 3.439787 4.856028 1.087056 3.921373 3.426923 2.132174 4.633369 4.816284 5.829193 6.054942 0.000000 1.085857 2.154559 3.409378 3.823698 2.161497 4.655468 5.266535 6.120523 5.836817 7.491004 8.256004 8.007556 7.304584 4.842621 0.000000 2.155596 1.087437 2.166712 3.408894 3.410776 2.750993 4.631303 4.906324 4.106378 6.306811 6.811411 7.199635 6.933275 2.533723 2.505782 0.000000 2.207647 3.425312 3.866208 3.280875 1.095489 5.298344 4.449987 5.720956 6.050198 6.867812 7.840986 6.944647 5.896912 5.946096 2.538482 4.345809 0.000000 5.831306 4.637517 3.428693 3.926236 6.070409 2.132989 3.438545 2.174402 1.086908 2.736972 2.528685 4.108890 4.840938 2.468688 6.774085 4.821565 7.127105 0.000000 8.008479 7.494941 6.123702 5.276352 7.318612 5.836051 3.830378 3.410537 4.654804 2.156015 2.505862 1.085299 2.161288 6.772014 9.088976 8.259126 7.958483 4.839789 0.000000 6.934578 6.857449 5.708776 4.446445 5.900415 6.030102 3.271309 3.843866 5.275763 3.398789 4.318040 2.182466 1.085943 7.105727 7.948093 7.828084 6.258857 5.919963 2.515315 0.000000 4.948873 4.813051 3.690473 2.401366 4.042089 4.188131 1.355713 2.431356 3.722063 2.796247 3.883216 2.401138 1.327427 5.274395 5.991916 5.790030 4.600526 4.597867 3.366669 2.045175 0.000000 2.400061 2.800110 2.435593 1.355211 1.332403 3.726200 2.400918 3.694925 4.194013 4.819201 5.796402 4.960373 4.043465 4.602455 3.366000 3.887485 2.052808 5.280555 6.004460 4.606039 2.716709 0.000000 4.566695 5.028374 4.415151 3.036502 3.269427 5.425149 2.980505 4.346055 5.400086 4.909389 5.993475 4.408816 3.082978 6.441633 5.409254 6.108935 3.317840 6.402979 5.237074 3.110329 2.127581 2.284327 0.000000 6.584462 7.075977 6.403294 5.014304 5.243740 7.283432 4.646674 5.813833 7.040724 5.976439 7.006465 5.091661 3.775382 8.327988 7.365309 8.150177 5.076471 7.939757 5.592635 3.234637 3.509569 4.331884 2.538222 0.000000 4.752563 5.236491 4.827446 3.778111 3.723641 5.800477 3.905043 5.061953 5.902097 5.666710 6.651535 5.315025 4.212932 6.693202 5.441592 6.199962 3.735149 6.853065 6.101450 4.297339 3.396821 3.181419 2.208916 4.470407 0.000000 4.965176 5.096297 4.507067 3.674947 4.240139 5.195094 3.593128 4.433374 5.173660 4.973877 5.839356 4.799884 4.009072 6.041557 5.736312 5.947611 4.567279 6.009845 5.569688 4.310442 3.352492 3.588040 3.077126 5.394075 1.434758 0.000000 4.825577 5.584693 5.359103 4.247396 3.616592 6.502711 4.549359 5.852704 6.708370 6.502054 7.539865 6.066169 4.813660 7.392420 5.386043 6.587153 3.277309 7.718353 6.847386 4.746849 3.933314 3.288110 2.108687 4.013755 1.241425 2.672906 0.000000 6.216774 6.175389 5.359885 4.500375 5.488078 5.765688 3.967702 4.520474 5.419632 4.658641 5.421766 4.293590 3.703166 6.640235 7.053716 6.993951 5.857031 6.091725 4.847154 3.887279 3.530677 4.638421 3.743902 5.668726 2.480130 1.409024 3.652082 0.000000 4.270394 4.216661 3.782973 3.386666 3.941357 4.403592 3.636055 4.277611 4.625935 5.079378 5.829676 5.283840 4.725553 5.085411 4.988137 4.912180 4.470010 5.433183 6.150961 5.273602 3.909949 3.542427 3.905274 6.386651 2.460303 1.409919 3.546857 2.425926 0.000000 5.045818 6.045535 6.049463 4.998273 3.811814 7.318653 5.494535 6.861765 7.658029 7.582891 8.640420 7.145012 5.837167 8.159776 5.405233 7.025949 3.117121 8.705472 7.932006 5.705871 4.906826 3.817309 2.863230 4.245950 2.489675 3.897355 1.274847 4.913828 4.611225 0.000000 6.783502 6.480395 5.574790 4.984520 6.288902 5.651801 4.337719 4.460067 5.167122 4.450605 4.973968 4.328496 4.187601 6.413401 7.637489 7.151446 6.821061 5.627551 4.779064 4.555208 4.197521 5.441457 4.907972 6.816829 3.751105 2.432045 4.969165 1.393005 2.793516 6.228953 0.000000 6.910945 6.970913 6.122153 5.094541 6.014506 6.572727 4.429318 5.056914 6.131462 4.996200 5.791465 4.331103 3.605388 7.509328 7.753798 7.856363 6.258701 6.801656 4.724125 3.480312 3.670034 5.091086 3.704681 5.221523 2.697641 2.155992 3.655517 1.086115 3.407426 4.867613 2.158395 0.000000 5.068661 4.661322 4.090048 4.013733 5.003330 4.261142 4.039935 4.216805 4.332680 4.889747 5.415998 5.310912 5.112912 4.793892 5.793111 5.143931 5.680635 4.911688 6.094922 5.781354 4.522111 4.548880 5.033344 7.424123 3.738995 2.433463 4.893536 2.794308 1.393770 5.994812 2.417394 3.880342 0.000000 3.403736 3.538312 3.453846 3.222554 3.213108 4.318915 3.891844 4.667269 4.843989 5.676269 6.455428 5.963349 5.316492 4.907314 4.004945 4.218739 3.712484 5.728207 6.908298 5.883249 4.297142 3.166316 3.988236 6.526391 2.664248 2.156037 3.466120 3.406544 1.085496 4.310295 3.878919 4.298801 2.158847 0.000000 6.291975 5.815845 5.009627 4.774756 6.088029 4.939398 4.372138 4.307689 4.624236 4.570432 4.967023 4.858602 4.873910 5.528930 7.092016 6.320084 6.751363 5.014610 5.444369 5.469691 4.650634 5.407545 5.458456 7.616621 4.247073 2.813914 5.483151 2.422020 2.421423 6.691868 1.398610 3.409129 1.397609 3.408095 0.000000 7.812259 7.458257 6.465822 5.852298 7.286708 6.405646 5.018866 4.970936 5.741411 4.655192 5.033759 4.399197 4.456407 7.161209 8.692281 8.115790 7.813813 6.058826 4.603544 4.710464 4.766401 6.359667 5.632007 7.270154 4.625821 3.414128 5.797315 2.149115 3.880634 7.058628 1.087122 2.482405 3.403831 4.966016 2.158635 0.000000 4.980709 4.416291 4.027634 4.319773 5.216512 4.056202 4.551125 4.573662 4.337736 5.379733 5.786552 6.015152 5.928714 4.351095 5.604885 4.677868 5.969386 4.821097 6.829199 6.687485 5.265383 4.952953 5.822931 8.258747 4.606925 3.414973 5.679998 3.881265 2.149013 6.686243 3.404466 4.967268 1.086974 2.482174 2.158593 4.304868 0.000000 7.041803 6.409460 5.582262 5.532115 6.975870 5.254503 5.071792 4.726296 4.848869 4.858198 5.022651 5.293875 5.561252 5.700193 7.826129 6.777468 7.704527 5.011182 5.770953 6.204982 5.463674 6.307473 6.470411 8.566673 5.333662 3.900728 6.569342 3.406136 3.406199 7.775049 2.159593 4.306990 2.159328 4.306958 1.086821 2.488375 2.489802 0.000000 7.952592 8.906132 8.685364 7.402090 6.580891 9.854255 7.473446 8.808107 9.907840 9.145823 10.212523 8.281131 6.885713 10.817229 8.359106 9.952614 5.848874 10.904925 8.769882 6.257476 6.431797 6.281808 4.508771 3.829814 5.009915 6.359461 3.957319 6.836012 7.455537 3.322795 8.222256 6.268092 8.743213 7.414117 9.086378 8.744518 9.600585 10.151929 0.000000 6.258436 7.432695 7.601511 6.577154 5.048377 8.949187 7.165492 8.573434 9.359997 9.304302 10.381438 8.807280 7.449774 9.757032 6.406230 8.377480 4.088084 10.430415 9.557923 7.201836 6.554933 5.256553 4.577436 4.398829 5.446370 6.836026 4.260323 7.784024 7.465677 3.203628 9.100669 7.607021 8.832066 7.018153 9.572837 9.876439 9.429775 10.640124 3.091287 0.000000 5.659931 6.818691 6.989340 5.992261 4.469822 8.330245 6.592283 7.991802 8.754196 8.744427 9.814995 8.287128 6.942433 9.130749 5.829244 7.760770 3.539512 9.822372 9.063495 6.746767 6.008590 4.703669 3.901842 4.730108 3.827906 5.229459 2.608743 6.242139 5.871311 1.338509 7.564304 6.141325 7.263206 5.454112 8.013531 8.382531 7.892425 9.093919 2.962178 2.248314 0.000000 5.247442 6.454978 6.689878 5.729090 4.053255 8.069195 6.434496 7.848324 8.555352 8.674112 9.745993 8.284825 6.953073 8.847226 5.385462 7.391345 3.046027 9.638000 9.106607 6.826742 5.941887 4.380525 3.915549 4.461218 4.449138 5.814589 3.280220 6.879315 6.337467 2.174715 8.164206 6.830081 7.715884 5.826736 8.535908 9.008487 8.272717 9.600992 3.393890 1.282376 1.336762 0.000000 5.142822 6.005005 6.024668 5.126804 4.097364 7.218736 5.716036 6.954733 7.604185 7.749777 8.739117 7.481661 6.346151 7.986086 5.508147 6.908152 3.628976 8.607289 8.298137 6.380057 5.404499 4.089247 4.209077 3.859794 5.936804 6.997618 5.162114 7.907801 7.380593 4.717442 9.002493 7.901636 8.546513 6.938638 9.293977 9.775383 9.013653 10.248621 5.290816 3.117027 4.535380 3.337414 0.000000 4.082085 5.336171 5.715548 4.921400 2.993091 7.129322 5.841657 7.216327 7.754362 8.194381 9.233386 8.000417 6.763426 7.830592 4.168745 6.228376 1.939065 8.839998 8.914830 6.836500 5.606737 3.576057 3.803806 4.768110 4.405183 5.615507 3.435894 6.808122 5.880421 2.602523 7.982399 6.943471 7.211574 5.229222 8.163396 8.902247 7.639075 9.188716 4.558696 2.251307 2.260114 1.284512 2.943816 0.000000 0.1185171 0.0632591 0.0540570 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. Defaulting to unpruned grid for atomic number 55. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1558 1570 1570 1570 1570 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -5387.76290978515 -5364.05066193510 23.712247850051 -5374.13752659024 -10.086864655137 -5387.31608561105 -13.178559020816 -5396.34644503418 -9.030359423123 -5392.85854366469 3.487901369486 -5399.33296774519 -6.474424080498 -5399.61626029858 -0.283292553393 -5399.66820131378 -0.051941015203 -5399.70821254320 -0.040011229416 -5399.71397955658 -0.005767013385 -5399.71531794382 -0.001338387237 -5399.71573756528 -0.000419621456 -5399.71578366700 -0.000046101726 -5399.71578727486 -0.000003607853 -5399.71578759598 -0.000000321124 -5399.71578773435 -0.000000138369 -5399.71578774131 -0.000000006958 -5399.71578774361 -0.000000002301 -5399.71578774438 -0.000000000775 -5399.71578774532 -0.000000000939 -5399.71578774522 0.000000000106 -5399.71578774607 -0.000000000851 -5399.71578774562 0.000000000451 -5399.71578774585 -0.000000000231 -5399.71578774576 0.000000000091 -5399.71578774537 0.000000000384 -5399.71578774552 -0.000000000144 -5399.71578774541 0.000000000106 -5399.71578774510 0.000000000315 -5399.71578775 30 5.357890458388e+03 -2.118738209469e+04 6.252364412068e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 7889835 IEndB= 7889835 NGot= 805306368 MDV= 800079514 LenX= 800079514 LenY= 797482582 Requested convergence on RMS density matrix=1.00D-08 within 256 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT142930.100S 2026-06-30T17:43:41.000 -56.22835 -38.75459 -33.96056 -33.96010 -33.95663 -19.02936 -19.01848 -19.01682 -14.34014 -14.32894 -10.23753 -10.22751 -10.22438 -10.22091 -10.20601 -10.20406 -10.20382 -10.20347 -10.19993 -10.19543 -10.19478 -10.19394 -10.19362 -10.18741 -10.17502 -10.17457 -10.17437 -10.17392 -10.17362 -10.15563 -10.13607 -8.60421 -6.42779 -6.42583 -6.42552 -4.24318 -2.73945 -2.73864 -2.73247 -2.54333 -2.54281 -2.54257 -2.54100 -2.54099 -1.01265 -1.00959 -0.99610 -0.97242 -0.94498 -0.88196 -0.87995 -0.85982 -0.85672 -0.81829 -0.81060 -0.77324 -0.75736 -0.75481 -0.74426 -0.71107 -0.67489 -0.66606 -0.65531 -0.64410 -0.61370 -0.61215 -0.60304 -0.56502 -0.54584 -0.53458 -0.52437 -0.49826 -0.49521 -0.49133 -0.48856 -0.48824 -0.48618 -0.48602 -0.48344 -0.48087 -0.47658 -0.46739 -0.45308 -0.44746 -0.44533 -0.43604 -0.43119 -0.42677 -0.42278 -0.41948 -0.41623 -0.40721 -0.40094 -0.38134 -0.37925 -0.37633 -0.37423 -0.35813 -0.35709 -0.35415 -0.34520 -0.34352 -0.32976 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0.21408 0.21744 0.22020 0.22067 0.22240 0.22578 0.22675 0.22825 0.23279 0.23342 0.23677 0.23984 0.24217 0.24410 0.24486 0.24669 0.24837 0.25053 0.25511 0.25604 0.25902 0.25994 0.26078 0.26195 0.26453 0.26701 0.26907 0.27174 0.27393 0.27668 0.27792 0.28122 0.28268 0.28415 0.28785 0.28930 0.29003 0.29294 0.29457 0.29615 0.29881 0.30257 0.30462 0.30532 0.30648 0.30941 0.30999 0.31247 0.31519 0.31600 0.31842 0.32142 0.32229 0.32426 0.32543 0.32823 0.33114 0.33206 0.33385 0.33567 0.33688 0.33949 0.34205 0.34355 0.34662 0.34947 0.35057 0.35270 0.35449 0.35734 0.35862 0.36036 0.36241 0.36399 0.36568 0.36817 0.36990 0.37302 0.37427 0.37666 0.37932 0.38005 0.38165 0.38370 0.38638 0.38702 0.38902 0.39017 0.39459 0.39509 0.39889 0.40060 0.40216 0.40310 0.40518 0.40875 0.41066 0.41240 0.41565 0.41757 0.42244 0.42361 0.42469 0.42711 0.42908 0.42996 0.43374 0.43602 0.43631 0.43927 0.44160 0.44406 0.44517 0.44884 0.45143 0.45453 0.45641 0.45842 0.46224 0.46510 0.46695 0.47022 0.47128 0.47641 0.47679 0.47857 0.48248 0.48584 0.48650 0.49231 0.49494 0.49648 0.49972 0.50015 0.50588 0.50673 0.50854 0.51077 0.51232 0.51305 0.51941 0.52059 0.52270 0.52466 0.52572 0.53223 0.53328 0.53389 0.53929 0.54133 0.54255 0.54535 0.54658 0.54774 0.55174 0.55294 0.55584 0.55672 0.55868 0.56545 0.56596 0.56684 0.57052 0.57287 0.57338 0.58140 0.58290 0.58514 0.58739 0.59068 0.59084 0.59508 0.59653 0.59821 0.59923 0.60176 0.60365 0.60537 0.60733 0.60884 0.61000 0.61398 0.61827 0.61947 0.62204 0.62582 0.62935 0.63300 0.63391 0.63482 0.63945 0.64295 0.64480 0.64558 0.64643 0.65223 0.65361 0.65569 0.65707 0.65779 0.66143 0.66480 0.66659 0.66917 0.67179 0.67297 0.67454 0.67581 0.67861 0.68196 0.68364 0.68633 0.68848 0.68958 0.69476 0.69605 0.69865 0.70061 0.70339 0.70455 0.70598 0.70838 0.71265 0.71463 0.71540 0.71944 0.72139 0.72325 0.72914 0.73024 0.73245 0.73327 0.73599 0.73736 0.74135 0.74224 0.74660 0.74764 0.75126 0.75416 0.75823 0.75880 0.75994 0.76281 0.76532 0.76697 0.77253 0.77292 0.77459 0.77834 0.78078 0.78361 0.78438 0.78843 0.79248 0.79531 0.79621 0.79875 0.80055 0.80411 0.80585 0.80813 0.80863 0.81288 0.81441 0.81539 0.81747 0.82667 0.82732 0.83159 0.83481 0.83600 0.83776 0.84339 0.84684 0.84832 0.85394 0.85667 0.85711 0.85906 0.86126 0.86464 0.86812 0.87180 0.87413 0.87519 0.88121 0.88586 0.88858 0.88909 0.89534 0.89748 0.90099 0.90365 0.90495 0.91040 0.91207 0.91778 0.91966 0.92311 0.93048 0.93221 0.93536 0.94160 0.94287 0.94473 0.94814 0.95332 0.95531 0.95679 0.96054 0.96720 0.96907 0.97287 0.97667 0.98067 0.98561 0.98819 0.99013 0.99063 0.99398 0.99580 1.00256 1.00732 1.00940 1.01248 1.01479 1.01908 1.02033 1.02425 1.02785 1.03129 1.03479 1.03557 1.03730 1.03983 1.04394 1.04740 1.05117 1.05596 1.05716 1.05947 1.06389 1.06507 1.07007 1.07374 1.07617 1.07937 1.08054 1.08879 1.09134 1.09453 1.09505 1.10151 1.10436 1.10585 1.11270 1.11552 1.11691 1.12153 1.13161 1.13832 1.14046 1.14090 1.14921 1.15413 1.15658 1.16436 1.16885 1.17267 1.17884 1.18055 1.18624 1.19171 1.19225 1.19569 1.20119 1.20404 1.20961 1.21101 1.21563 1.21913 1.22403 1.22541 1.23078 1.23678 1.24099 1.24481 1.25172 1.25372 1.25900 1.25998 1.26274 1.26417 1.26907 1.27729 1.27993 1.28479 1.28773 1.29550 1.29742 1.30297 1.30673 1.31145 1.31686 1.32089 1.32822 1.33086 1.33227 1.33584 1.33881 1.34639 1.34853 1.35744 1.36250 1.36503 1.36651 1.37057 1.37462 1.37863 1.38339 1.38479 1.39097 1.39357 1.39838 1.40022 1.40541 1.40831 1.41614 1.41895 1.42175 1.43036 1.43294 1.43593 1.44087 1.44267 1.44995 1.45533 1.46262 1.46792 1.47234 1.47271 1.47677 1.48129 1.48617 1.49004 1.49744 1.50341 1.50686 1.50909 1.51280 1.52099 1.52561 1.53066 1.53641 1.54279 1.54932 1.55143 1.55915 1.56511 1.56948 1.57216 1.58350 1.58808 1.59291 1.59676 1.60095 1.60463 1.61064 1.61561 1.62205 1.62314 1.63265 1.63601 1.63829 1.64447 1.65153 1.65627 1.66065 1.66516 1.66867 1.67224 1.67716 1.67961 1.68802 1.69307 1.69390 1.69693 1.70701 1.71257 1.71927 1.72082 1.72849 1.73173 1.74002 1.74887 1.75171 1.76180 1.76462 1.77776 1.78015 1.78407 1.79043 1.79593 1.79906 1.80723 1.81129 1.81970 1.82259 1.83056 1.83502 1.83783 1.84284 1.84963 1.85239 1.85434 1.86096 1.86905 1.87546 1.88275 1.88758 1.89142 1.89284 1.90019 1.90072 1.90559 1.90943 1.92475 1.92668 1.93140 1.93309 1.94373 1.94581 1.94811 1.95500 1.96090 1.96315 1.96572 1.97514 1.98274 1.98408 1.99032 1.99286 2.00458 2.01034 2.01831 2.02174 2.02991 2.03337 2.04070 2.04633 2.04978 2.05597 2.06424 2.07217 2.07852 2.08692 2.09003 2.09119 2.09732 2.10939 2.11253 2.12010 2.12736 2.13804 2.14512 2.15010 2.15397 2.16520 2.16827 2.17842 2.18645 2.19332 2.20284 2.21374 2.22085 2.23127 2.23434 2.24082 2.25070 2.25388 2.25553 2.25866 2.26714 2.27592 2.28340 2.28834 2.29449 2.29521 2.30279 2.31387 2.32670 2.33180 2.33707 2.34081 2.35166 2.36081 2.37163 2.37833 2.38542 2.39123 2.40087 2.40775 2.41403 2.42050 2.43197 2.43530 2.44484 2.44766 2.45099 2.45734 2.46522 2.47283 2.48309 2.48543 2.49872 2.51065 2.51878 2.52467 2.54120 2.55078 2.56501 2.56969 2.57718 2.58260 2.60141 2.60746 2.62218 2.62556 2.64159 2.65032 2.66030 2.66476 2.67027 2.68278 2.69672 2.70945 2.71606 2.72551 2.73441 2.75288 2.75506 2.76079 2.76463 2.77328 2.77486 2.78031 2.78437 2.78820 2.79176 2.80277 2.80408 2.81372 2.81554 2.82123 2.82485 2.83198 2.83852 2.84347 2.85894 2.87318 2.88143 2.89616 2.90773 2.92689 2.92868 2.93403 2.93731 2.94640 2.95475 2.96215 2.96728 2.97148 2.98213 2.99196 2.99409 3.00037 3.00748 3.01198 3.02012 3.02386 3.02958 3.03868 3.03902 3.04607 3.05193 3.05848 3.06736 3.06959 3.07992 3.08088 3.08407 3.08637 3.09744 3.09775 3.10130 3.11268 3.11533 3.12492 3.13005 3.13270 3.13526 3.14112 3.14693 3.14977 3.15459 3.15706 3.16632 3.17020 3.17489 3.17687 3.18333 3.18821 3.19512 3.19912 3.20323 3.21103 3.21572 3.22004 3.22464 3.22809 3.23095 3.23776 3.23853 3.24603 3.25574 3.26004 3.26530 3.26943 3.27542 3.27999 3.28589 3.28920 3.29220 3.29603 3.30167 3.30717 3.31091 3.31129 3.31457 3.32708 3.32923 3.33223 3.33833 3.34391 3.34437 3.34821 3.35441 3.35931 3.36346 3.36859 3.36950 3.37488 3.38080 3.38546 3.39011 3.39525 3.39896 3.40253 3.40591 3.41273 3.41597 3.42827 3.43175 3.43273 3.43678 3.44298 3.45129 3.45269 3.45521 3.45963 3.46290 3.46875 3.47112 3.47860 3.48542 3.48914 3.49157 3.49528 3.49708 3.49990 3.50494 3.50927 3.51137 3.51603 3.51851 3.52621 3.53200 3.53376 3.53580 3.54208 3.54963 3.55564 3.55922 3.56374 3.56711 3.56948 3.57522 3.58067 3.58266 3.58936 3.59530 3.59697 3.60234 3.60620 3.60860 3.61237 3.61608 3.61726 3.62592 3.62659 3.63504 3.63846 3.64512 3.64790 3.65427 3.65731 3.66228 3.66475 3.67010 3.68337 3.68512 3.69597 3.70293 3.70536 3.71060 3.71964 3.72326 3.72711 3.73083 3.73436 3.74513 3.74634 3.75673 3.76392 3.77010 3.77254 3.77684 3.77965 3.78400 3.78844 3.79159 3.79607 3.80720 3.81337 3.81543 3.82283 3.82627 3.83146 3.83933 3.84459 3.85519 3.86179 3.86830 3.88020 3.88666 3.89444 3.89703 3.90532 3.91450 3.92330 3.92985 3.93929 3.94602 3.94740 3.95988 3.96349 3.97554 3.98651 3.99366 4.00888 4.01523 4.02046 4.02362 4.02714 4.03290 4.03639 4.04089 4.04845 4.05500 4.06125 4.06633 4.07308 4.08209 4.08483 4.08726 4.09322 4.09863 4.11342 4.11998 4.12459 4.13488 4.13976 4.14610 4.14908 4.15630 4.16084 4.16924 4.17582 4.18112 4.18442 4.19604 4.20197 4.20642 4.21201 4.21754 4.22746 4.23152 4.24221 4.24529 4.25520 4.26411 4.26989 4.27626 4.28297 4.29024 4.29374 4.30166 4.30272 4.30906 4.31366 4.32008 4.32770 4.33303 4.33732 4.34057 4.35042 4.35605 4.36022 4.36427 4.37280 4.37772 4.37811 4.38580 4.38954 4.39424 4.40262 4.40440 4.41811 4.41907 4.42302 4.43431 4.43786 4.44433 4.45769 4.46089 4.46399 4.48035 4.48708 4.49570 4.50209 4.50815 4.51132 4.51896 4.52684 4.53586 4.54020 4.54510 4.55410 4.56009 4.58082 4.59124 4.61713 4.61776 4.62530 4.64742 4.66009 4.66691 4.69031 4.69188 4.69523 4.71264 4.71535 4.72765 4.73119 4.73392 4.74282 4.75321 4.75451 4.77539 4.78222 4.78835 4.79421 4.80793 4.82389 4.83010 4.84693 4.84855 4.85327 4.86253 4.86795 4.87786 4.88026 4.88704 4.88945 4.90728 4.91075 4.93146 4.94606 4.96786 4.97110 4.97895 4.98820 5.01038 5.02175 5.02630 5.04882 5.04935 5.06089 5.07243 5.08746 5.09580 5.13231 5.15579 5.16134 5.18724 5.19401 5.20820 5.21909 5.22968 5.23641 5.24131 5.25098 5.25555 5.26885 5.27291 5.27502 5.28645 5.28733 5.29099 5.29387 5.30388 5.30849 5.31307 5.32238 5.33457 5.34134 5.35422 5.35906 5.37729 5.39324 5.39789 5.40580 5.41860 5.41983 5.43939 5.44594 5.46015 5.46513 5.46968 5.48085 5.50635 5.51594 5.53873 5.55225 5.56006 5.56823 5.59086 5.61200 5.61742 5.62902 5.63925 5.65135 5.67204 5.67864 5.70660 5.74216 5.75736 5.77120 5.77193 5.80336 5.82577 5.85704 5.86101 5.88889 5.90713 5.91732 5.93318 5.95576 6.01156 6.02984 6.03870 6.05692 6.05991 6.09273 6.10398 6.10924 6.15906 6.17547 6.20031 6.22642 6.22738 6.25862 6.29323 6.31937 6.37150 6.38773 6.41927 6.52254 6.61389 6.63480 6.66307 6.69264 6.71485 6.73170 6.76082 6.82516 6.90285 6.92442 6.94983 6.99387 7.01668 7.21823 7.26646 7.33403 7.35544 7.43553 7.47830 7.72426 8.03010 13.01129 13.01162 13.01258 13.01452 13.01501 13.01660 13.01756 13.01864 13.02202 13.21558 13.23867 13.25028 13.26877 13.29763 13.32076 13.34899 19.85414 19.89990 23.03606 23.10871 23.16891 23.21740 23.22851 23.24313 23.26711 23.29762 23.31412 23.35696 23.40670 23.41672 23.44264 23.44671 23.47896 23.70170 23.71769 23.79210 24.07640 24.11220 24.34552 33.06547 33.13701 44.32057 44.41300 44.50330 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 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 H C H C H C H H H Cs O O C Cs O -0.394426 -0.162000 0.424032 0.512978 -0.256988 -0.221137 0.237097 0.384555 -0.237586 -0.127617 0.058109 -0.261477 0.100642 0.032058 0.127922 0.069305 0.630701 0.051149 0.112892 0.034538 0.039483 -0.410485 0.037488 -0.943818 -0.052332 1.082363 -1.133449 -0.070777 -0.233329 0.596043 -0.242858 0.051743 -0.234173 0.117727 -0.133286 0.080579 0.074723 0.113840 0.962105 -0.865390 -0.790533 0.733937 0.965455 -0.859802 0.00000 8.3026 -1.8780 -2.9562 9.0110 -307.6832 -160.7649 -198.0311 -18.4510 27.0919 6.2736 -85.5235 61.3948 24.1286 -18.4510 27.0919 6.2736 3908.6410 331.6677 -24.7636 605.1685 331.2068 -42.5362 848.4798 43.2172 56.4343 -23.0213 -43623.4405 -5548.7746 -5456.9443 -2016.9072 -2493.7497 -707.1473 522.4714 -1060.3371 1017.2720 -4087.1121 -6002.1780 -2180.1554 279.6187 -539.9838 325.0053 GINC-G9NODEAG1 ROOT 2026-06-30T00:00:00.000 0 Title Card Required 0 1 Version=ES64L-G09RevD.01 HF=-5399.7157877 RMSD=8.501e-09 Dipole=3.266481,-0.7388552,-1.1630428 Quadrupole=-63.5846065,45.6455534,17.9390532,-13.7178358,20.1421549,4.6642654 PG=C01 [X(C21H14Br1Cs2Cu1N2O3)] 0 -5.673126 -4.070844 -0.354341 0 -4.477471 -4.698464 -0.059252 0 -3.291683 -3.932483 0.01242 0 -3.403983 -2.540945 -0.241543 0 -5.68479 -2.68459 -0.620796 0 -2.010011 -4.489294 0.3433 0 -2.239608 -1.69683 -0.08545 0 -0.98794 -2.279896 0.241026 0 -0.902688 -3.699337 0.439694 0 0.115156 -1.409864 0.38574 0 1.090365 -1.81913 0.637109 0 -0.062141 -0.050256 0.212593 0 -1.348501 0.435782 -0.084546 0 -1.9415 -5.559566 0.520824 0 -6.604973 -4.627013 -0.39205 0 -4.436851 -5.767815 0.13403 0 -6.599894 -2.132145 -0.860557 0 0.063403 -4.129256 0.691104 0 0.765101 0.64466 0.31573 0 -1.540247 1.495998 -0.220372 0 -2.404339 -0.357668 -0.217607 0 -4.573018 -1.950871 -0.590495 0 -4.414388 0.318828 -0.38689 0 -4.021567 2.021587 -2.22778 0 -5.162781 0.190337 1.687407 0 -4.210508 -0.36332 2.606738 0 -6.055781 0.569612 0.912916 0 -3.166552 0.417363 3.141565 0 -4.267891 -1.733984 2.932096 0 -7.166672 0.703954 0.302091 0 -2.20721 -0.159551 3.970599 0 -3.112498 1.471223 2.88446 0 -3.30528 -2.303221 3.763928 0 -5.064405 -2.340838 2.513055 0 -2.269647 -1.52138 4.283063 0 -1.404547 0.454345 4.37147 0 -3.359108 -3.363098 3.999034 0 -1.517171 -1.968549 4.927267 0 -7.328134 3.660995 -1.204829 0 -8.304127 1.116664 -2.664237 0 -8.262791 0.961444 -0.421668 0 -8.129191 0.389552 -1.622511 0 -6.14052 -0.594639 -4.115479 0 -7.791627 -0.847891 -1.691482