Gaussian 09 29-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(conver=6,MaxCycle=256) 561.7904999999996 0 1 AuxInfo=1/0/N:2;3;4;5;6;7;8;9;10;11;13;14;24;25;26;27;28;29;31;33;37;38;39;40;50;51;52;53;55;57;61;1;22;23;42;41;12;15;16;17;18;19;20;21;30;32;34;35;36;43;44;45;46;47;48;49;54;56;58;59;60/rA:61nCuC0C0C0C0C0C0C0C0C0C0H0C0C0H0H0H0H0H0H0H0N0N0C0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0O0N0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.6596,-1.1511,-.8239;-1.157,-3.5964,.7156;-1.3721,-3.5353,2.0789;-2.4792,-2.8124,2.5798;-3.3179,-2.1778,1.631;-2.0498,-2.931,-.1472;-2.7828,-2.6937,3.9778;-4.4626,-1.4233,2.0806;-4.733,-1.3222,3.4666;-3.8634,-1.9779,4.4022;-5.8624,-.5656,3.8542;-6.0999,-.4611,4.9093;-6.6463,.0328,2.8877;-6.3002,-.122,1.5333;-2.1296,-3.1847,4.6936;-.3167,-4.1431,.301;-.7012,-4.035,2.7723;-1.9159,-2.9575,-1.2249;-4.0861,-1.8895,5.4618;-7.5171,.6235,3.1505;-6.8823,.3508,.7512;-5.2411,-.8242,1.14;-3.0931,-2.241,.2957;-5.1699,-1.4781,-2.5846;-5.5996,-1.6476,-3.725;-6.1222,-1.8276,-5.0432;-5.2758,-1.7832,-6.1705;-7.5048,-2.0297,-5.2435;-5.7984,-1.9332,-7.4533;-4.2104,-1.6293,-6.0259;-8.0192,-2.1783,-6.5301;-8.1627,-2.0699,-4.3801;-7.1699,-2.1303,-7.6393;-5.1328,-1.8955,-8.3116;-9.0862,-2.3334,-6.6672;-7.5736,-2.2458,-8.6414;-3.9592,1.04,-1.3535;-5.3204,1.6957,-1.1969;-3.0791,1.1144,-.2105;-3.2914,1.0372,-2.6911;-5.55,2.4029,-.2161;-6.198,1.444,-2.2116;-3.5706,1.1716,.7573;-2.255,.3991,-.2376;-2.5258,2.1349,-.3656;-3.9686,.9285,-3.5361;-2.7825,2.0182,-2.7638;-2.5144,.2707,-2.7469;-5.9422,.6628,-2.8131;-7.5309,1.8761,-2.3416;-8.3011,1.2553,-3.3419;-8.1023,2.8854,-1.5484;-9.6259,1.631,-3.539;-7.8541,.4831,-3.9626;-9.4331,3.2486,-1.7609;-7.5101,3.3712,-.7861;-10.2024,2.6294,-2.7478;-10.207,1.1421,-4.3162;-9.8674,4.0321,-1.1455;-11.2365,2.9236,-2.9031;-1.2474,3.7643,-.8327; g09 /aplic/Gaussian/g09d01_prebuilt/g09/l1.exe "/scratch/3579841.1.iqtc12.q/Gau-3358571.inp" -scrdir="/scratch/3579841.1.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=1,25=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 63 12 12 12 12 12 12 12 12 12 12 1 12 12 1 1 1 1 1 1 1 14 14 12 12 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 16 14 1 1 1 1 1 1 1 12 12 12 12 1 12 1 12 1 1 1 79 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 78.9183361 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 1 0 1 0 1 1 1 0 0 0 0 0 2 1 1 1 1 1 1 1 0 0 0 0 1 0 1 0 1 1 1 3 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l101.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1810 RedAO= T EigKep= 1.05D-06 NBF= 1810 NBsUse= 1793 1.00D-06 EigRej= 9.94D-07 NBFU= 1793 (5D, 7F) 12 15 16 17 18 19 20 21 30 32 34 35 36 43 44 45 46 47 48 49 54 56 58 59 60 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 24 25 26 27 28 29 31 33 37 38 39 40 50 51 52 53 55 57 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 42 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 41 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 61 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 -0.0801623798 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 0 561.7904999999996 AuxInfo=1/0/N:2;3;4;5;6;7;8;9;10;11;13;14;24;25;26;27;28;29;31;33;37;38;39;40;50;51;52;53;55;57;61;1;22;23;42;41;12;15;16;17;18;19;20;21;30;32;34;35;36;43;44;45;46;47;48;49;54;56;58;59;60/rA:61nCuC0C0C0C0C0C0C0C0C0C0H0C0C0H0H0H0H0H0H0H0N0N0C0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0O0N0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.6596,-1.1511,-.8239;-1.1571,-3.5964,.7156;-1.3721,-3.5353,2.0789;-2.4792,-2.8124,2.5798;-3.3179,-2.1778,1.631;-2.0498,-2.931,-.1472;-2.7828,-2.6937,3.9778;-4.4626,-1.4233,2.0806;-4.733,-1.3222,3.4666;-3.8633,-1.9779,4.4022;-5.8625,-.5656,3.8542;-6.0999,-.461,4.9093;-6.6463,.0328,2.8877;-6.3002,-.122,1.5333;-2.1297,-3.1847,4.6936;-.3167,-4.1431,.301;-.7012,-4.035,2.7722;-1.9159,-2.9575,-1.2249;-4.0861,-1.8895,5.4618;-7.5171,.6235,3.1505;-6.8824,.3508,.7513;-5.2411,-.8242,1.14;-3.0931,-2.241,.2957;-5.1699,-1.4781,-2.5846;-5.5996,-1.6476,-3.725;-6.1222,-1.8276,-5.0432;-5.2758,-1.7832,-6.1705;-7.5048,-2.0297,-5.2435;-5.7984,-1.9332,-7.4533;-4.2103,-1.6293,-6.0259;-8.0192,-2.1783,-6.5301;-8.1627,-2.0699,-4.3801;-7.1699,-2.1303,-7.6393;-5.1328,-1.8955,-8.3116;-9.0862,-2.3334,-6.6671;-7.5736,-2.2458,-8.6414;-3.9592,1.04,-1.3535;-5.3204,1.6957,-1.1969;-3.0791,1.1144,-.2105;-3.2914,1.0372,-2.6911;-5.55,2.4029,-.2161;-6.198,1.444,-2.2116;-3.5706,1.1716,.7573;-2.255,.3991,-.2376;-2.5258,2.1349,-.3657;-3.9686,.9285,-3.5361;-2.7825,2.0182,-2.7638;-2.5144,.2707,-2.7469;-5.9422,.6628,-2.8131;-7.5308,1.8761,-2.3416;-8.3011,1.2553,-3.3419;-8.1023,2.8854,-1.5484;-9.6259,1.631,-3.539;-7.8541,.4831,-3.9626;-9.4331,3.2486,-1.7609;-7.5101,3.3712,-.7861;-10.2024,2.6294,-2.7478;-10.207,1.1421,-4.3162;-9.8674,4.0321,-1.1455;-11.2365,2.9236,-2.9031;-1.2474,3.7643,-.8327; 0.0928003 0.0591513 0.0545444 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= 1886 1898 1902 1913 1915 MxSgAt= 61 MxSgA2= 61. 1 Closed 1 1 1 -5594.43746272536 -5598.52307001532 -4.085607289959 -5598.75988496184 -0.236814946522 -5529.48765907531 69.272225886531 -5607.44447780708 -77.956818731767 -5607.20608581112 0.238391995956 -5609.22321956226 -2.017133751138 -5612.50032937985 -3.277109817593 -5612.99778569159 -0.497456311743 -5613.03998759484 -0.042201903241 -5613.11327925755 -0.073291662713 -5613.12833738520 -0.015058127648 -5613.13201723223 -0.003679847030 -5613.13237191959 -0.000354687367 -5613.13246080837 -0.000088888781 -5613.13247977922 -0.000018970846 -5613.13248228158 -0.000002502355 -5613.13248357235 -0.000001290773 -5613.13248391592 -0.000000343573 -5613.13248403258 -0.000000116661 -5613.13248370969 0.000000322889 -5613.13248373367 -0.000000023976 -5613.13248375750 -0.000000023832 -5613.13248378611 -0.000000028611 -5613.13248380134 -0.000000015225 -5613.13248380274 -0.000000001404 -5613.13248380458 -0.000000001837 -5613.13248380498 -0.000000000404 -5613.13248380478 0.000000000207 -5613.13248380890 -0.000000004124 -5613.13248381189 -0.000000002992 -5613.13248380734 0.000000004551 -5613.13248381117 -0.000000003833 -5613.13248380910 0.000000002074 -5613.13248380909 0.000000000013 -5613.13248381 35 5.598681351574e+03 -2.300240318814e+04 6.951602630231e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 12881757 IEndB= 12881757 NGot= 805306368 MDV= 796748692 LenX= 796748692 LenY= 792490660 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. PT241328S 2026-06-29T15:44:27.000 -56.21914 -38.82940 -34.03681 -34.03499 -34.02773 -19.11153 -14.36947 -14.36295 -14.36101 -10.29455 -10.25441 -10.25010 -10.24827 -10.24399 -10.24286 -10.22904 -10.22522 -10.22497 -10.22217 -10.22178 -10.21116 -10.21108 -10.21041 -10.21035 -10.20114 -10.18099 -10.18060 -10.18032 -10.18030 -10.17973 -10.17946 -10.17933 -10.17867 -10.17864 -10.17690 -10.17622 -10.17608 -10.15148 -10.14458 -8.59526 -6.42037 -6.41592 -6.41583 -4.31250 -2.81000 -2.80896 -2.79548 -2.53553 -2.53434 -2.53427 -2.53073 -2.53073 -1.05449 -0.99921 -0.97320 -0.95304 -0.88054 -0.86172 -0.85532 -0.83913 -0.83380 -0.82915 -0.77960 -0.77664 -0.77565 -0.75390 -0.75108 -0.74950 -0.71051 -0.70624 -0.68855 -0.67793 -0.66787 -0.66670 -0.65885 -0.63485 -0.62496 -0.61676 -0.60809 -0.60047 -0.58536 -0.57038 -0.56440 -0.54719 -0.54009 -0.53631 -0.51538 -0.51442 -0.50069 -0.49968 -0.49232 -0.48257 -0.47595 -0.46607 -0.46595 -0.45867 -0.45771 -0.45413 -0.44901 -0.44496 -0.43899 -0.43838 -0.43765 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0.16844 0.16873 0.17254 0.17589 0.17759 0.17872 0.18242 0.18319 0.18586 0.18899 0.18985 0.19174 0.19228 0.19462 0.19653 0.19795 0.20061 0.20146 0.20331 0.20574 0.20893 0.20935 0.21151 0.21207 0.21337 0.21409 0.21449 0.21727 0.21934 0.21961 0.22016 0.22133 0.22392 0.22627 0.22798 0.22929 0.23033 0.23140 0.23339 0.23472 0.23723 0.23975 0.24218 0.24254 0.24344 0.24487 0.24667 0.24881 0.24947 0.25100 0.25250 0.25435 0.25502 0.25626 0.25870 0.25900 0.26070 0.26345 0.26386 0.26596 0.26805 0.26934 0.27123 0.27411 0.27670 0.27819 0.27870 0.28089 0.28390 0.28426 0.28486 0.28627 0.28908 0.29202 0.29289 0.29369 0.29757 0.29772 0.29883 0.30002 0.30163 0.30315 0.30621 0.30814 0.30865 0.30921 0.31098 0.31189 0.31299 0.31477 0.31814 0.32031 0.32152 0.32266 0.32553 0.32568 0.32733 0.32905 0.33167 0.33272 0.33326 0.33634 0.33846 0.34065 0.34307 0.34391 0.34507 0.34587 0.34687 0.34866 0.35039 0.35234 0.35304 0.35519 0.35695 0.35884 0.35953 0.36024 0.36179 0.36312 0.36505 0.36653 0.36812 0.36888 0.36949 0.37177 0.37284 0.37419 0.37539 0.37700 0.37956 0.38289 0.38386 0.38560 0.38730 0.38815 0.38915 0.39100 0.39467 0.39792 0.39873 0.40022 0.40278 0.40471 0.40705 0.40847 0.41143 0.41539 0.41563 0.41608 0.41865 0.41943 0.42017 0.42286 0.42602 0.42756 0.42804 0.43048 0.43302 0.43639 0.43711 0.43792 0.43948 0.44208 0.44372 0.44646 0.44948 0.45030 0.45324 0.45638 0.45726 0.45811 0.46082 0.46121 0.46325 0.46622 0.46914 0.46941 0.47193 0.47274 0.47487 0.47581 0.47886 0.48253 0.48385 0.48515 0.48882 0.49050 0.49217 0.49424 0.49480 0.49630 0.49709 0.50339 0.50346 0.50696 0.50853 0.50907 0.51149 0.51160 0.51346 0.51505 0.52000 0.52112 0.52274 0.52325 0.52492 0.52869 0.52909 0.53227 0.53349 0.53568 0.53681 0.54123 0.54186 0.54220 0.54631 0.54651 0.54869 0.54901 0.55018 0.55374 0.55538 0.55671 0.55755 0.56050 0.56343 0.56383 0.56547 0.56816 0.57016 0.57293 0.57437 0.57526 0.57788 0.57952 0.58247 0.58402 0.58648 0.58701 0.58952 0.59098 0.59138 0.59361 0.59585 0.59710 0.59937 0.60053 0.60279 0.60603 0.60693 0.60828 0.60937 0.61229 0.61441 0.61590 0.61871 0.62118 0.62315 0.62476 0.62714 0.63149 0.63205 0.63353 0.63500 0.63652 0.63788 0.64019 0.64130 0.64401 0.64630 0.64796 0.65023 0.65203 0.65305 0.65470 0.65685 0.65874 0.65948 0.66016 0.66169 0.66257 0.66570 0.66721 0.66833 0.66877 0.67056 0.67435 0.67563 0.67764 0.67810 0.67901 0.68074 0.68381 0.68562 0.68695 0.68820 0.68909 0.69133 0.69224 0.69360 0.69484 0.69614 0.69813 0.69850 0.70506 0.70550 0.70643 0.70789 0.70932 0.71015 0.71325 0.71472 0.71623 0.71814 0.71964 0.72104 0.72150 0.72345 0.72660 0.72898 0.72954 0.73140 0.73596 0.73617 0.73805 0.74069 0.74173 0.74278 0.74516 0.74590 0.74713 0.75024 0.75276 0.75454 0.75496 0.75561 0.75837 0.75912 0.76121 0.76380 0.76428 0.77075 0.77165 0.77399 0.77578 0.77895 0.78050 0.78117 0.78222 0.78394 0.78679 0.78767 0.78846 0.78990 0.79312 0.79431 0.79902 0.80021 0.80325 0.80713 0.80798 0.80887 0.81210 0.81351 0.81759 0.81913 0.81971 0.82213 0.82374 0.82491 0.82639 0.82944 0.83292 0.83633 0.83853 0.83979 0.84181 0.84462 0.84707 0.84932 0.85162 0.85366 0.85688 0.85938 0.86257 0.86501 0.86800 0.87028 0.87159 0.87438 0.87684 0.87800 0.88136 0.88508 0.88931 0.88970 0.89348 0.89459 0.89661 0.89731 0.90468 0.90859 0.90993 0.91064 0.91463 0.91864 0.92157 0.92374 0.92789 0.92988 0.93157 0.93373 0.93604 0.93998 0.94144 0.94485 0.94784 0.94951 0.95378 0.95472 0.95752 0.96102 0.96259 0.96651 0.96937 0.97508 0.97659 0.97939 0.98114 0.98281 0.98531 0.98895 0.98914 0.99374 0.99686 0.99952 1.00355 1.00453 1.00731 1.00859 1.01140 1.01657 1.01911 1.02463 1.02718 1.03204 1.03367 1.03406 1.03905 1.04119 1.04264 1.04380 1.05162 1.05259 1.05515 1.05873 1.06203 1.06275 1.06848 1.07562 1.07568 1.07872 1.08503 1.08895 1.09155 1.09358 1.09726 1.10004 1.10871 1.10903 1.11090 1.11466 1.11590 1.12281 1.12475 1.12753 1.12925 1.13212 1.13398 1.13934 1.14141 1.14493 1.15166 1.15428 1.15583 1.16019 1.16255 1.16643 1.16891 1.17319 1.17695 1.17842 1.18344 1.18551 1.18839 1.19251 1.19376 1.19838 1.20200 1.20644 1.20817 1.21497 1.21679 1.21740 1.22012 1.22522 1.22901 1.23408 1.23799 1.23926 1.24349 1.24410 1.25050 1.25087 1.25659 1.26044 1.26151 1.26418 1.26944 1.27369 1.27517 1.27825 1.27997 1.28363 1.28675 1.29128 1.29419 1.29677 1.29805 1.30102 1.30351 1.30704 1.31253 1.31850 1.32223 1.32640 1.32879 1.33085 1.33470 1.33687 1.33874 1.34546 1.34785 1.35336 1.35844 1.36152 1.36473 1.36732 1.36959 1.37259 1.37779 1.37857 1.38114 1.38406 1.38746 1.38861 1.39213 1.39595 1.40083 1.40610 1.40684 1.41109 1.41533 1.42088 1.42421 1.43013 1.43226 1.43330 1.43503 1.43782 1.44253 1.44434 1.44475 1.44781 1.45121 1.45178 1.45799 1.45904 1.46262 1.46560 1.47142 1.47294 1.47459 1.47731 1.48055 1.48454 1.48561 1.49079 1.49179 1.49446 1.49759 1.50066 1.51071 1.51420 1.51838 1.51951 1.52443 1.52679 1.52984 1.53202 1.53415 1.53879 1.54436 1.54860 1.55123 1.55584 1.55958 1.56317 1.56829 1.57161 1.57240 1.57353 1.58180 1.58442 1.58969 1.59148 1.59232 1.59652 1.60083 1.60342 1.60529 1.61008 1.61568 1.61720 1.61833 1.62586 1.62692 1.63016 1.63273 1.63435 1.63958 1.64163 1.64386 1.64971 1.65069 1.65575 1.65730 1.65985 1.66476 1.66985 1.67691 1.67959 1.68378 1.68795 1.69348 1.69520 1.70045 1.70552 1.71092 1.71219 1.71770 1.71892 1.72453 1.72509 1.73045 1.73263 1.73624 1.74001 1.74085 1.74599 1.74832 1.75171 1.75343 1.76061 1.76381 1.76667 1.77300 1.77554 1.77897 1.78229 1.78338 1.78666 1.79172 1.79854 1.80034 1.80557 1.80662 1.81100 1.81382 1.81774 1.81996 1.82098 1.82430 1.82789 1.83238 1.83393 1.83757 1.83990 1.84029 1.84287 1.85240 1.85567 1.85845 1.85984 1.86409 1.87160 1.87233 1.87498 1.87750 1.88175 1.88239 1.88840 1.89209 1.89850 1.89981 1.90360 1.90642 1.91204 1.92058 1.92550 1.92951 1.93417 1.94059 1.94603 1.95039 1.95346 1.95506 1.95907 1.96447 1.96998 1.97019 1.97798 1.98153 1.99248 2.00207 2.00724 2.01053 2.01441 2.01909 2.02567 2.03207 2.03633 2.03930 2.04008 2.04683 2.05636 2.06016 2.06573 2.07017 2.08174 2.08598 2.09259 2.09541 2.10286 2.10684 2.11524 2.11673 2.12291 2.12704 2.13337 2.14065 2.14307 2.14841 2.15452 2.16721 2.16820 2.17383 2.17568 2.18766 2.18972 2.19136 2.19669 2.20314 2.20510 2.20837 2.22125 2.22427 2.22964 2.23354 2.23768 2.23814 2.24262 2.25178 2.25575 2.26239 2.26357 2.26765 2.27733 2.27864 2.29180 2.29968 2.30076 2.30168 2.30839 2.31420 2.31827 2.32619 2.32993 2.33720 2.33993 2.35708 2.36148 2.37120 2.37353 2.37551 2.38631 2.39112 2.39144 2.39875 2.40340 2.40493 2.40914 2.41525 2.42249 2.42588 2.43486 2.44170 2.44604 2.45053 2.46205 2.46689 2.47170 2.47900 2.48366 2.48798 2.49844 2.50326 2.51514 2.52169 2.52664 2.53364 2.53631 2.54939 2.55166 2.56302 2.56444 2.57020 2.58063 2.60020 2.60826 2.61123 2.61825 2.62003 2.62350 2.63382 2.64294 2.64816 2.65111 2.66281 2.66542 2.66985 2.67778 2.68908 2.69014 2.69985 2.70426 2.71809 2.72492 2.73075 2.73331 2.73546 2.74136 2.74222 2.74486 2.74606 2.75118 2.75527 2.75978 2.76793 2.77068 2.77358 2.77433 2.77611 2.77998 2.78360 2.78657 2.79051 2.79592 2.79826 2.81120 2.81668 2.82081 2.82561 2.82981 2.83854 2.84872 2.85725 2.86239 2.87007 2.87832 2.88320 2.89092 2.89974 2.90253 2.91131 2.91607 2.91843 2.92500 2.92565 2.92968 2.93458 2.93558 2.94219 2.94651 2.94807 2.95204 2.95676 2.96140 2.96936 2.97198 2.97702 2.97900 2.98247 2.98633 2.99458 2.99756 3.00204 3.00945 3.01233 3.01525 3.02205 3.02544 3.03209 3.03707 3.04273 3.04529 3.04861 3.05132 3.05272 3.05907 3.06147 3.06709 3.06863 3.07202 3.07706 3.08154 3.08447 3.08635 3.08964 3.09376 3.09801 3.09944 3.10392 3.10688 3.10930 3.11591 3.11840 3.11923 3.12074 3.12436 3.12776 3.13034 3.13233 3.13635 3.13706 3.14252 3.14788 3.14855 3.15116 3.15603 3.15726 3.16061 3.16375 3.16685 3.16884 3.17146 3.17338 3.17863 3.18051 3.18481 3.19096 3.19392 3.19844 3.20275 3.20383 3.20557 3.20988 3.21329 3.21737 3.22103 3.22397 3.22681 3.22740 3.23129 3.24197 3.24984 3.25092 3.25272 3.25605 3.26095 3.26355 3.26565 3.26940 3.27394 3.27489 3.27942 3.28070 3.28331 3.28970 3.29337 3.29944 3.30418 3.30806 3.31218 3.31551 3.31767 3.32069 3.32393 3.32655 3.33013 3.33517 3.33845 3.34141 3.34254 3.34937 3.34997 3.35382 3.35541 3.35961 3.36343 3.36492 3.36822 3.37303 3.37384 3.37595 3.38217 3.38277 3.39497 3.39510 3.39672 3.39943 3.40357 3.40766 3.40925 3.41240 3.41263 3.41737 3.42154 3.42655 3.42830 3.43307 3.43548 3.43807 3.44252 3.44481 3.44795 3.45302 3.45482 3.45794 3.46096 3.46246 3.46425 3.46999 3.47338 3.47361 3.47632 3.48027 3.48338 3.48559 3.49050 3.49525 3.49747 3.49946 3.50518 3.50729 3.51032 3.51328 3.51579 3.52060 3.52450 3.52688 3.53230 3.53424 3.53653 3.54023 3.54314 3.54688 3.55011 3.55211 3.55905 3.56187 3.56265 3.56544 3.56662 3.57182 3.57243 3.57743 3.58242 3.58544 3.58981 3.59362 3.59502 3.59823 3.59985 3.60261 3.60381 3.60674 3.61407 3.61685 3.62260 3.62675 3.62911 3.63651 3.63737 3.64007 3.64687 3.65247 3.65686 3.65953 3.66558 3.67472 3.68024 3.68236 3.69100 3.69272 3.69459 3.70018 3.70769 3.70872 3.71308 3.71608 3.72112 3.72286 3.72759 3.73223 3.73673 3.74296 3.74707 3.74907 3.75186 3.75470 3.75972 3.76416 3.76573 3.76731 3.77174 3.77363 3.77409 3.77660 3.78197 3.78737 3.78772 3.79192 3.79425 3.79486 3.79781 3.80211 3.80760 3.80913 3.81847 3.82447 3.82648 3.83264 3.83904 3.84414 3.84948 3.85677 3.85916 3.86295 3.87292 3.87437 3.87719 3.88331 3.88804 3.89254 3.90073 3.90298 3.90542 3.91232 3.91554 3.91906 3.92379 3.93364 3.93428 3.93742 3.94476 3.94869 3.95062 3.95471 3.96386 3.96833 3.97721 3.97763 3.98270 3.99025 3.99374 3.99666 4.00221 4.00661 4.00809 4.01077 4.01281 4.01530 4.01841 4.02228 4.02727 4.03195 4.03846 4.04156 4.04859 4.05529 4.05842 4.06183 4.07320 4.07429 4.07774 4.08036 4.08465 4.08977 4.09052 4.09859 4.10210 4.11428 4.11906 4.12573 4.12864 4.13164 4.14081 4.14272 4.14613 4.15241 4.15717 4.15926 4.16530 4.16647 4.17253 4.17568 4.18092 4.18631 4.18826 4.19097 4.19450 4.19955 4.20433 4.20549 4.21704 4.22083 4.22646 4.23017 4.23396 4.23577 4.23867 4.24345 4.24708 4.24958 4.25255 4.25668 4.26275 4.26477 4.26899 4.27220 4.27535 4.27604 4.28238 4.28811 4.28895 4.29411 4.29652 4.30044 4.30355 4.30502 4.31004 4.31165 4.31641 4.32208 4.32440 4.32691 4.32880 4.33768 4.33839 4.34207 4.34546 4.35020 4.35419 4.35742 4.35915 4.36391 4.36785 4.37131 4.37443 4.37550 4.38419 4.38788 4.39307 4.39851 4.39989 4.40451 4.41271 4.41777 4.42284 4.42563 4.43305 4.43527 4.43762 4.44576 4.44712 4.45525 4.46355 4.46949 4.47560 4.48621 4.49011 4.49586 4.49648 4.50075 4.50580 4.51059 4.51672 4.51928 4.52997 4.53284 4.53976 4.54780 4.55340 4.55852 4.56505 4.57050 4.59010 4.59464 4.60317 4.60893 4.61118 4.61491 4.62210 4.63306 4.65312 4.66841 4.67401 4.67678 4.68013 4.68128 4.68486 4.69794 4.70284 4.70792 4.70931 4.71344 4.71859 4.72364 4.73490 4.73787 4.73937 4.74639 4.75097 4.76267 4.76331 4.77103 4.77644 4.77999 4.79003 4.79262 4.80347 4.81119 4.81581 4.82138 4.82260 4.82894 4.83052 4.83139 4.84256 4.84865 4.85480 4.86254 4.86498 4.86713 4.87783 4.88584 4.88904 4.89037 4.89608 4.90781 4.91859 4.92986 4.93818 4.94326 4.95423 4.96312 4.96667 4.96954 4.97894 4.98794 4.99824 5.00716 5.00952 5.01727 5.02459 5.02593 5.03605 5.04637 5.05126 5.05713 5.06371 5.06873 5.07899 5.08566 5.09669 5.10905 5.12254 5.12688 5.12791 5.14606 5.15761 5.16109 5.17192 5.17817 5.18338 5.18422 5.18795 5.20672 5.20686 5.22248 5.22866 5.23458 5.24222 5.25850 5.25939 5.26375 5.26810 5.26997 5.27797 5.28247 5.28432 5.29260 5.29809 5.30751 5.31267 5.31747 5.31972 5.32204 5.32663 5.33181 5.34286 5.36254 5.36889 5.38090 5.38766 5.39082 5.39536 5.39798 5.41529 5.41844 5.42630 5.43562 5.43782 5.44284 5.45500 5.46416 5.47116 5.47740 5.49674 5.49717 5.51307 5.51941 5.52253 5.53362 5.55625 5.56142 5.57630 5.59366 5.60106 5.60407 5.61122 5.61523 5.62390 5.63290 5.64300 5.64723 5.65195 5.65728 5.66473 5.68521 5.70184 5.70921 5.71670 5.74390 5.75589 5.76025 5.76448 5.77115 5.77394 5.78948 5.79281 5.81296 5.82292 5.84865 5.85639 5.86663 5.87256 5.88196 5.90709 5.91674 5.92576 5.94471 5.99541 6.02080 6.02985 6.05101 6.06997 6.08057 6.08804 6.10361 6.11184 6.11775 6.16552 6.19974 6.20246 6.20422 6.21395 6.26315 6.30262 6.31398 6.41237 6.43010 6.54479 6.61830 6.68257 6.68707 6.71724 6.85334 6.89568 6.91918 6.96240 7.00283 7.31461 7.34652 8.03252 12.94524 12.94733 12.94867 12.95027 12.95260 12.95371 12.95585 12.96828 12.96936 13.17777 13.19031 13.19831 13.21985 13.24497 13.29222 13.52050 22.96802 23.09284 23.10977 23.13147 23.13742 23.16519 23.18757 23.20422 23.21391 23.23613 23.25945 23.26300 23.26344 23.32390 23.33069 23.36930 23.37456 23.38048 23.41900 23.42736 23.45692 23.66582 23.70910 23.77419 23.82589 23.98188 24.00059 24.07266 24.09801 24.19290 33.05150 33.12339 33.32205 44.58324 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 Cu C C C C C C C C C C H C C H H H H H H H N N C C C C C C H C H C H H H C C C C O N H H H H H H H C C C C H C H C H H H Br 0.113002 -0.143431 -0.118175 0.344474 0.022207 0.024077 -0.161350 0.034221 0.259628 -0.084060 -0.092030 0.068923 -0.334478 0.082990 0.066993 0.126642 0.065899 0.068849 0.063235 0.129979 0.042177 -0.219341 -0.275155 -0.602418 0.019431 0.651783 -0.190229 -0.084794 -0.180937 0.114088 -0.261200 0.095772 -0.090969 0.099906 0.099432 0.121303 1.232261 0.555632 -0.327027 -0.691019 -0.735585 0.080840 0.062991 0.141598 -0.211144 0.118288 0.264243 0.113487 0.183241 0.066307 -0.397201 -0.087970 -0.260719 0.629055 -0.237474 0.152459 -0.171421 0.093681 0.099942 0.120077 -0.670986 0.00000 -5.1250 -13.9231 7.3538 16.5589 -180.0208 -265.9932 -186.6192 7.9280 -23.3681 -7.1055 30.8569 -55.1155 24.2585 7.9280 -23.3681 -7.1055 2950.4232 -74.4665 773.1745 1255.7281 87.5496 311.5184 918.5336 -37.2498 349.2844 15.7651 -38214.8704 -7780.0686 -13212.4729 -580.9042 -5683.5256 134.1237 184.1466 -5906.8701 333.3581 -8708.6313 -8118.4081 -3839.9295 156.1281 -2323.8273 340.5556 GINC-G8NODEAG1 ROOT 2026-06-29T00:00:00.000 0 Title 0 1 Version=ES64L-G09RevD.01 HF=-5613.1324838 RMSD=5.529e-07 Dipole=-2.0163308,-5.4777713,2.8932015 Quadrupole=22.941372,-40.9770006,18.0356286,5.8943068,-17.3735968,-5.2827618 PG=C01 [X(C30H25Br1Cu1N3O1)] 0 -4.659596 -1.151055 -0.823915 0 -1.157052 -3.596372 0.71556 0 -1.372128 -3.535268 2.078907 0 -2.47917 -2.812395 2.579779 0 -3.317944 -2.177816 1.630991 0 -2.049816 -2.93095 -0.147221 0 -2.78284 -2.69366 3.977822 0 -4.462551 -1.423322 2.08064 0 -4.732997 -1.322189 3.466593 0 -3.863348 -1.977895 4.402214 0 -5.862454 -0.565565 3.854164 0 -6.099902 -0.461048 4.909322 0 -6.646322 0.032843 2.887739 0 -6.300168 -0.121999 1.53325 0 -2.129652 -3.184745 4.693583 0 -0.316724 -4.143086 0.301023 0 -0.701163 -4.035002 2.772249 0 -1.915909 -2.957489 -1.224902 0 -4.086124 -1.889509 5.461767 0 -7.517072 0.623518 3.150464 0 -6.882352 0.350828 0.751253 0 -5.241101 -0.824227 1.139984 0 -3.093136 -2.240984 0.295661 0 -5.169888 -1.478141 -2.584612 0 -5.599611 -1.647556 -3.725035 0 -6.122198 -1.827624 -5.04318 0 -5.275783 -1.78323 -6.170458 0 -7.504801 -2.029705 -5.243515 0 -5.798384 -1.933217 -7.453308 0 -4.210345 -1.629335 -6.025934 0 -8.019224 -2.178257 -6.530079 0 -8.162695 -2.06994 -4.380119 0 -7.169896 -2.130261 -7.639295 0 -5.132794 -1.895465 -8.31161 0 -9.086194 -2.333374 -6.667146 0 -7.573612 -2.245813 -8.641413 0 -3.959155 1.039971 -1.35352 0 -5.320432 1.695725 -1.196919 0 -3.079064 1.114443 -0.210464 0 -3.291372 1.037163 -2.691089 0 -5.550008 2.402877 -0.216125 0 -6.197996 1.44403 -2.211636 0 -3.570633 1.171643 0.757339 0 -2.255008 0.399112 -0.237573 0 -2.525804 2.13494 -0.365653 0 -3.968569 0.928524 -3.536137 0 -2.782501 2.018196 -2.763774 0 -2.51436 0.270689 -2.746922 0 -5.942217 0.662808 -2.81311 0 -7.530846 1.876145 -2.341609 0 -8.301107 1.255313 -3.341895 0 -8.102332 2.885434 -1.548375 0 -9.6259 1.631037 -3.539042 0 -7.854109 0.483085 -3.96259 0 -9.433105 3.248625 -1.760925 0 -7.510087 3.371197 -0.78607 0 -10.202438 2.629359 -2.747782 0 -10.207034 1.142084 -4.316201 0 -9.867398 4.032101 -1.145534 0 -11.236545 2.923582 -2.903136 0 -1.247382 3.764297 -0.83265