Gaussian 09 GINC-G4NODEN6 G1JESUS Title Card Required ES64L-G09RevD.01 14-Mar-2023 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) 212.80945 0 1 AuxInfo=1/1/N:2;1/rA:2nCsBr/rB:s1;/rC:-1.8205,.2496,.0033;-5.3106,.2496,.0033; g09 /aplic/Gaussian/g09d01_prebuilt/g09/l1.exe "/scratch/2758019.1.iqtc04.q/Gau-14179.inp" -scrdir="/scratch/2758019.1.iqtc04.q/" mem=12GB nprocshared=8 #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 2 133 79 132.9054290 78.9183361 0 3 0.0000000 0.0000000 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l101.exe) Berny optimization. R1 1 2 3.49 estimate|D2E/DX2 3.00e-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 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01093 -5.08772885e-12 R1 6.79520 0.00000 0.00007 0.00000 0.00007 6.79526 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000001 0.000033 0.000047 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.433500e-11 Optimization completed. -- Stationary point found. 1 (5D, 7F) 1 2 SDD 1 55 9 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 2 4.0797507 2.4174064 84.54773062 16.65417395 0.00000000 0.00000000 P - G 2 2 5.5140802 2.1603168 157.04905939 26.42330704 0.00000000 0.00000000 D - G 2 2 1.8074100 0.8581822 13.17275381 3.34283398 0.00000000 0.00000000 F - G 2 3.1232691 -28.88430917 0.00000000 2 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 2 2 2 1.00e+00 60 F Grimme-D3 -0.0019082027 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Toluene 2.374100 2.238315 0 0 212.80945 AuxInfo=1/1/N:2;1/rA:2nCsBr/rB:s1;/rC:-1.8205,.2496,.0033;-5.3105,.2496,.0033; 0.0000000 0.8379544 0.8379544 -0.19435 -0.18915 -0.18915 -0.03665 0.00470 0.00470 0.01117 0.03666 0.08587 0.08587 0.08598 0.27372 0.27372 0.31520 0.51564 0.56017 0.56017 0.60743 4.55545 19.61879 20.16878 20.16878 20.42065 16.1903 0.0000 0.0000 16.1903 -152.2977 -37.0629 -37.0629 4.0407 0.0529 0.0000 -76.8232 38.4116 38.4116 4.0407 0.0529 0.0000 1075.8118 -27.7500 -0.3633 139.2831 -38.0098 -0.4976 138.2748 -9.2500 -0.1211 0.0132 -7391.7617 -78.0642 -64.2151 268.4968 3.5147 103.7818 -0.0907 1.3552 -0.0907 -657.7574 -648.2727 -23.7132 -0.1242 0.4550 34.5101 0 0 212.80945 AuxInfo=1/1/N:2;1/rA:2nCsBr/rB:s1;/rC:-1.7676,.2496,.0033;-5.3635,.2496,.0033; 0.0000000 0.7893414 0.7893414 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= 28 28 28 28 28 MxSgAt= 2 MxSgA2= 2. 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. Defaulting to unpruned grid for atomic number 55. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 28 28 28 28 28 MxSgAt= 2 MxSgA2= 2. 1 6.36976925e+00 1.73732140e-10 5.69887762e-10 1 2 55 35 0.002607918 0.000000000 0.000000000 -0.002607918 0.000000000 0.000000000 0.002607918 0.001505682 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) Closed 1 1 1 -33.6533280189381 -33.6533282321393 -0.000000213201 -33.6533282350971 -0.000000002958 -33.6533282419120 -0.000000006815 -33.6533282419300 -0.000000000018 -33.6533282419303 0.000000000000 -33.6533282419 6 1.018950661248e+01 -8.455580688945e+01 3.144620946643e+01 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=3835388. IVT= 21298 IEndB= 21298 NGot= 1610612736 MDV= 1610508818 LenX= 1610508818 LenY= 1610507593 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= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) PT258.100S Tue Mar 14 14:57:27 2023 Mulliken charges: 1 1 2 Cs Br 0.940900 -0.940900 0.00000 -0.19285 -0.18738 -0.18738 -0.03757 0.00430 0.00430 0.01083 0.03592 0.08570 0.08570 0.08693 0.27244 0.27244 0.30982 0.51950 0.56112 0.56112 0.60379 4.50279 19.61599 20.16525 20.16525 20.40027 Mulliken charges: 1 1 2 Cs Br 0.943772 -0.943772 0.00000 6.56657996e+00 5.87885296e-12 5.96687977e-10 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 16.6906 0.0000 0.0000 16.6906 -155.7016 -37.1109 -37.1109 4.1656 0.0545 0.0000 -79.0604 39.5302 39.5302 4.1656 0.0545 0.0000 1098.7845 -27.7860 -0.3637 139.7720 -38.8594 -0.5087 138.7326 -9.2620 -0.1212 0.0136 -7591.2973 -78.5009 -64.6339 274.2302 3.5897 104.1323 -0.0908 1.3597 -0.0908 -667.6656 -657.9689 -23.8558 -0.1270 0.4566 34.6243 0 -33.6533282 1.492E-9 4.21E-7 -58.779501,29.3897505,29.3897505,3.096998,0.0405403,0. C*V [C*(Br1Cs1)] 6.56658 0. 0. 0.000000729 0.000000000 0.000000000 -0.000000729 0.000000000 0.000000000 212.80945 AuxInfo=1/1/N:2;1/rA:2nCsBr/rB:s1;/rC:-1.7676,.2496,.0033;-5.3635,.2496,.0033; Gaussian 09 GINC-G4NODEN6 G1JESUS Title Card Required ES64L-G09RevD.01 RB3LYP Gen Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq 0 0 212.80945 AuxInfo=1/1/N:2;1/rA:2nCsBr/rB:s1;/rC:-1.7676,.2496,.0033;-5.3635,.2496,.0033; Title Card Required Redundant internal coordinates found in file. 1 2 133 79 132.9054290 78.9183361 0 3 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l101.exe) Structure from the checkpoint file: "/scratch/2758019.1.iqtc04.q/Gau-14180.chk" Berny optimization. R1 1 2 3.5959 calculate|D2E/DX2|analytically 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. 0.01115 R1 6.79520 0.00000 0.00000 0.00007 0.00007 6.79526 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000001 0.000033 0.000046 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.384259e-11 Optimization completed. -- Stationary point found. 1 Grimme-D3 -0.0023219347 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Toluene 2.374100 2.238315 0.0000000 0.7893414 0.7893414 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. Defaulting to unpruned grid for atomic number 55. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 28 28 28 28 28 MxSgAt= 2 MxSgA2= 2. 1 Closed 1 1 1 -33.6533282419302 -33.6533282419 1 1.018950661248e+01 -8.455580692520e+01 3.144620950217e+01 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=3835388. IVT= 21298 IEndB= 21298 NGot= 1610612736 MDV= 1610508818 LenX= 1610508818 LenY= 1610507593 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= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 2. Will process 3 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11 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= 1610612684 using IRadAn= 1. Defaulting to unpruned grid for atomic number 55. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=3257300. 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= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 6 vectors produced by pass 0 Test12= 1.78D-13 1.11D-07 XBig12= 4.07D+01 4.91D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 1.78D-13 1.11D-07 XBig12= 4.66D-01 2.88D-01. 6 vectors produced by pass 2 Test12= 1.78D-13 1.11D-07 XBig12= 1.04D-02 4.04D-02. 6 vectors produced by pass 3 Test12= 1.78D-13 1.11D-07 XBig12= 3.46D-04 7.24D-03. 3 vectors produced by pass 4 Test12= 1.78D-13 1.11D-07 XBig12= 5.26D-07 2.76D-04. 3 vectors produced by pass 5 Test12= 1.78D-13 1.11D-07 XBig12= 1.68D-09 1.87D-05. 1 vectors produced by pass 6 Test12= 1.78D-13 1.11D-07 XBig12= 1.63D-12 4.33D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 31 with 6 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 26.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 38.205 0.000 20.985 0.000 0.000 20.985 34.137 0.000 18.475 0.000 0.000 18.475 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) PT133.500S Tue Mar 14 14:57:51 2023 -0.19285 -0.18738 -0.18738 -0.03757 0.00430 0.00430 0.01083 0.03592 0.08570 0.08570 0.08693 0.27244 0.27244 0.30982 0.51950 0.56112 0.56112 0.60379 4.50279 19.61599 20.16525 20.16525 20.40027 Mulliken charges: 1 1 2 Cs Br 0.943772 -0.943772 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 Cs Br 0.943772 -0.943772 0.00000 6.56657996e+00 5.88240567e-12 5.96689309e-10 3.82046820e+01 3.05954037e-09 2.09851953e+01 1.55038178e-08 4.62654405e-09 2.09851953e+01 0.0001 0.0001 0.0005 25.0363 25.0363 77.1490 1 A 77.1490 92.9916 0.3261 19.4027 0.51 0.00 0.00 -0.86 0.00 0.00 55 35 298.150 1.00000 1 2 55 35 132.90543 78.91834 211.82377 0.00000 2286.38854 2286.38854 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 1 0.03788 461.5 111.00 0.000176 0.003316 0.004260 -0.026972 -33.653152 -33.650013 -33.649069 -33.680300 2.081 6.932 65.732 0.000 0.000 0.000 0.889 2.981 41.955 0.592 1.987 19.814 0.599 1.964 3.962 1 0.599 1.964 3.962 0.254695e+13 12.406021 28.565920 0.306806e+13 12.486864 28.752068 0.267058e+01 0.426606 0.982297 1 0.267058e+01 0.426606 0.982297 0.321699e+01 0.507449 1.168445 1 0.321699e+01 0.507449 1.168445 0.100000e+01 0.000000 0.000000 0.121176e+09 8.083417 18.612756 0.787042e+04 3.895998 8.970866 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 16.6906 0.0000 0.0000 16.6906 -155.7016 -37.1109 -37.1109 4.1656 0.0545 0.0000 -79.0604 39.5302 39.5302 4.1656 0.0545 0.0000 1098.7845 -27.7860 -0.3637 139.7720 -38.8594 -0.5087 138.7326 -9.2620 -0.1212 0.0136 -7591.2973 -78.5009 -64.6339 274.2302 3.5897 104.1323 -0.0908 1.3597 -0.0908 -667.6656 -657.9689 -23.8558 -0.1270 0.4566 34.6243 0 -33.6533282 0.0 4.21E-7 0.0033155 C*V [C*(Br1Cs1)] 6.56658 0. 0. 0.9927245 0. 0. 0. 0.966106 0. 0. 0. 0.966106 -0.9927245 0. 0. 0. -0.966106 0. 0. 0. -0.966106 38.204682|0.|20.9851953|0.|0.|20.9851953 0.000000729 0.000000000 0.000000000 -0.000000729 0.000000000 0.000000000 212.80945 AuxInfo=1/1/N:2;1/rA:2nCsBr/rB:s1;/rC:-1.7676,.2496,.0033;-5.3635,.2496,.0033;