Gaussian 09 GINC-G1NODER29 ROOT Title Card Required ES64L-G09RevD.01 27-Jan-2026 Gaussian 09 24-Apr-2013 ES64L-G09RevD.01 RB3LYP Gen FOpt #p optfreq b3lyp/gen pseudo=cards scrf=(smd,solvent=toluene) nosymm cphf=conver=7 empiricaldispersion=gd3 int=(acc2e=11,grid=ultrafine) 79.904 -1 1 AuxInfo=1/0/N:1/rA:1nBr0/rB:/rC:; g09 /aplic/Gaussian/g09d01_prebuilt/g09/l1.exe "/scratch/3508708.1.iqtc09bis.q/Gau-8967.inp" -scrdir="/scratch/3508708.1.iqtc09bis.q/" mem=6GB nprocshared=16 #p opt freq b3lyp/gen pseudo=cards scrf=(smd,solvent=toluene) nosymm c 1/14=-1,18=20,19=15,26=4,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=32201,71=1,72=13,74=-5,75=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=13,87=11/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1,87=11/1,2,3,16 1/14=-1,18=20,19=15,26=4/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=32205,71=1,72=13,74=-5,75=-5,82=7,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=13,87=11/2 7/30=1,87=11/1,2,3,16 1/14=-1,18=20,19=15,26=4/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required 1 79 78.9183361 3 0.0000000 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l101.exe) Berny optimization. 1.00e-01 1.00e-07 1.00e-06 20 100 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. Berny optimization. local minimum Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Linear search |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000000 0.000000 0.000450 0.000300 0.001800 0.001200 YES YES YES YES 0.000000e+00 Optimization completed. -- Stationary point found. 1 (5D, 7F) 1 SDD 1 35 7 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 2 5.0218000 2.5109000 61.51372100 9.02149300 0.00000000 0.00000000 P - G 2 2 4.2814000 2.1407000 53.87586400 4.62940200 0.00000000 0.00000000 D - G 2 2 2.8800000 1.4400000 20.84967700 2.96544400 0.00000000 0.00000000 F - G 2 2.7207000 -8.16149300 0.00000000 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 1 1 1 1.00e+00 60 F Grimme-D3 0.0000000000 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Toluene 2.374100 2.238315 0 79.904 AuxInfo=1/0/N:1/rA:1nBr0/rB:/rC:; 0 79.904 AuxInfo=1/0/N:1/rA:1nBr0/rB:/rC:; 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= 11 11 11 11 11 MxSgAt= 1 MxSgA2= 1. 1 Closed 1 1 1 -13.5094483271195 -13.5171380227751 -0.007689695656 -13.5251113316261 -0.007973308851 -13.5251590073475 -0.000047675721 -13.5251596390804 -0.000000631733 -13.5251596390996 -0.000000000019 -13.5251596391012 -0.000000000002 -13.5251596391 7 4.604980670179e+00 -2.878583674708e+01 1.065995433988e+01 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=3274020. IVT= 20337 IEndB= 20337 NGot= 805306368 MDV= 805283821 LenX= 805283821 LenY= 805282939 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 66 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) PT15.300S Tue Jan 27 17:51:58 2026 0.11896 0.11896 0.11896 0.60809 0.60809 0.60809 3.90259 Mulliken charges: 1 1 Br -1.000000 -1.00000 2.10033987e-19 -2.57698499e-17 -4.36028100e-18 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.0000 0.0000 -20.9375 -20.9375 -20.9375 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -47.5367 -47.5367 -47.5367 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -15.8456 -15.8456 -15.8456 0.0000 0.0000 0.0000 0 -13.5251596 2.095E-10 5.679E-20 0.,0.,0.,0.,0.,0. OH [O(Br1)] 0. 0. 0. 0.000000000 0.000000000 0.000000000 79.904 AuxInfo=1/0/N:1/rA:1nBr0/rB:/rC:; Gaussian 09 GINC-G1NODER29 ROOT Title Card Required ES64L-G09RevD.01 RB3LYP Gen Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq 0 79.904 AuxInfo=1/0/N:1/rA:1nBr0/rB:/rC:; Title Card Required 1 79 78.9183361 3 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l101.exe) Structure from the checkpoint file: "/scratch/3508708.1.iqtc09bis.q/Gau-8968.chk" Berny optimization. 3.00e-01 1.00e-07 1.00e-07 2 2 Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000000 0.000000 0.000450 0.000300 0.001800 0.001200 YES YES YES YES 0.000000e+00 Optimization completed. -- Stationary point found. 1 Grimme-D3 0.0000000000 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Toluene 2.374100 2.238315 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. 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= 11 11 11 11 11 MxSgAt= 1 MxSgA2= 1. 1 Closed 1 1 1 -13.5251596391012 -13.5251596391 1 4.604980670179e+00 -2.878583675414e+01 1.065995434693e+01 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=3274020. IVT= 20337 IEndB= 20337 NGot= 805306368 MDV= 805283821 LenX= 805283821 LenY= 805282939 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 66 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 1. Will process 2 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-07 RMS, and 1.0D-06 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 805306343 using IRadAn= 1. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=2258452. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 66 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. There are 6 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 3 vectors produced by pass 0 Test12= 4.67D-14 1.67D-07 XBig12= 8.08D-02 2.11D-01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 4.67D-14 1.67D-07 XBig12= 1.46D-05 3.67D-03. 3 vectors produced by pass 2 Test12= 4.67D-14 1.67D-07 XBig12= 1.47D-08 8.56D-05. InvSVY: IOpt=1 It= 1 EMax= 1.11D-16 Solved reduced A of dimension 9 with 3 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 0.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.714 0.000 0.714 0.000 0.000 0.714 0.708 0.000 0.708 0.000 0.000 0.708 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) PT23.700S Tue Jan 27 17:52:00 2026 0.11896 0.11896 0.11896 0.60809 0.60809 0.60809 3.90259 Mulliken charges: 1 1 Br -1.000000 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br -1.000000 -1.00000 -5.40111494e-18 -7.36382259e-17 -3.22350116e-17 7.14429278e-01 1.08561767e-16 7.14429278e-01 -6.47341686e-16 -4.83081123e-16 7.14429278e-01 0.0000 0.0000 0.0000 298.150 1.00000 1 35 78.91834 78.91834 0.0 0.000000 0.001416 0.002360 -0.016176 -13.525160 -13.523743 -13.522799 -13.541335 0.889 2.981 39.012 0.000 0.000 0.000 0.889 2.981 39.012 0.000 0.000 0.000 0.000 0.000 0.000 0.275564e+08 7.440222 17.131744 0.275564e+08 7.440222 17.131744 0.100000e+01 0.000000 0.000000 0.100000e+01 0.000000 0.000000 0.100000e+01 0.000000 0.000000 0.275564e+08 7.440222 17.131744 0.100000e+01 0.000000 0.000000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.0000 0.0000 -20.9375 -20.9375 -20.9375 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -47.5367 -47.5367 -47.5367 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -15.8456 -15.8456 -15.8456 0.0000 0.0000 0.0000 0 -13.5251596 2.049E-18 1.747E-18 0.0014163 OH [O(Br1)] 0. 0. 0. -1. 0. 0. 0. -1. 0. 0. 0. -1. 0.7144293|0.|0.7144293|0.|0.|0.7144293 0.000000000 0.000000000 0.000000000 79.904 AuxInfo=1/0/N:1/rA:1nBr0/rB:/rC:;