Gaussian 16 GINC-ADMINISTRATOR-SYS-7039A-I STEFANO Title Card Required ES64L-G16RevC.02 12-Sep-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 4 4 (5D, 7F) 6-311++G(2d,2p) RB3LYP 6-311++G(2d,2p) Freq #p freq b3lyp/6-311++g(2d,2p) nosymm int=superfinegrid scf opt=(calcall,tight) 15.9994 1 1 AuxInfo=1/0/N:1/CRV:1.3/rA:4nO3HHH/rB:s1;s1;s1;/rC:-1.2191,.6957,0;-.2631,.6078,0;-1.621,1.5675,0;-1.7731,-.0883,0; g16 /home/administrator/Gaussian16/g16/l1.exe "/tmp/Gau-27166.inp" -scrdir="/tmp/" chk=hydronium_gas.chk mem=24gb nprocshared=16 #p freq b3lyp/6-311++g(2d,2p) nosymm int=superfinegrid scf opt=(calcal 1/7=10,10=4,18=20,19=15,26=5,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=4,6=6,7=1212,11=2,25=1,30=1,71=2,74=-5,75=-7,140=1/1,2,3 4//1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,31=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/10=1,25=1,30=1/1,2,3,16 1/7=10,10=4,18=20,19=15,26=5/3(3) 2/9=110,15=1/2 7/8=1,9=1,25=1,30=1,44=-1/16 99//99 2/9=110,15=1/2 3/5=4,6=6,7=1212,11=2,25=1,30=1,71=2,74=-5,75=-7,140=1/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,31=1/2 7/10=1,25=1,30=1/1,2,3,16 1/7=10,10=4,18=20,19=15,26=5/3(-8) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1 7/8=1,9=1,25=1,30=1,44=-1/16 99//99 Title Card Required 1 2 3 4 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /home/administrator/Gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 1 1 1 2 3 4 0.96 0.96 0.96 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 2 2 3 1 1 1 3 4 4 120.0 120.0 120.0 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 2 1 4 3 180.0 calculate|D2E/DX2|analytically 0.10000e-02 0.10000e-05 F 4 1.00e+00 60 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= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 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= 57 RedAO= T EigKep= 1.94D-03 NBF= 57 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 57 Berny optimization. local minimum Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.02471 0.13176 0.13340 0.47283 0.47286 0.48368 -7.31479650e-15 R1 R2 R3 A1 A2 A3 D1 1.85117 1.85117 1.85117 1.96033 1.96033 1.96033 2.22972 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 1.85117 1.85117 1.85117 1.96033 1.96033 1.96033 2.22972 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000000 0.000000 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -5.445231e-15 Optimization completed. -- Stationary point found. R1 R2 R3 1 1 1 2 3 4 0.9796 0.9796 0.9796 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 2 2 3 1 1 1 3 4 4 112.3186 112.3186 112.3185 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 15.9994 AuxInfo=1/0/N:1/CRV:1.3/rA:4nO3HHH/rB:s1;s1;s1;/rC:-1.2191,.6957,0;-.2631,.6078,0;-1.621,1.5675,0;-1.7731,-.0883,0; 0.000000 0.960000 0.000000 0.960000 1.662769 0.000000 0.960000 1.662769 1.662769 0.000000 362.7424100 362.7424064 181.3712041 -0.27745 -0.18057 -0.18057 -0.09776 -0.09776 -0.09316 -0.07923 -0.00805 -0.00805 0.00487 0.23077 0.23077 0.24598 0.31807 0.31807 0.50315 0.50315 0.58229 0.59631 0.74441 0.80314 0.87838 0.87838 1.05206 1.14035 1.14035 1.42800 1.42800 1.79954 1.79954 1.91388 2.12927 2.57399 2.57399 3.35122 3.40730 3.40730 3.42405 3.69027 3.69027 3.88430 3.95394 3.95394 4.64102 5.92228 5.92228 6.47964 6.47964 6.91895 7.01007 7.01007 49.48453 Mulliken charges: 1 1 2 3 4 O H H H -0.098005 0.366002 0.366002 0.366002 1.00000 -5.8554 3.3415 0.0000 6.7418 4.8987 0.0852 -6.6332 -4.0735 -0.0000 0.0000 5.4485 0.6350 -6.0835 -4.0735 -0.0000 0.0000 1.3184 -2.5403 0.0000 -1.9342 2.8918 0.0000 8.0863 -4.6147 0.0000 -0.0000 -21.1537 -6.8103 -4.8122 2.8050 -0.0000 -0.7230 0.0000 -0.0000 0.0000 1.8308 -11.6821 -5.0347 0.0000 -0.0000 5.6255 0 0 0 0 15.9994 AuxInfo=1/0/N:1/CRV:1.3/rA:4nO3HHH/rB:s1;s1;s1;/rC:-1.219,.6958,-.208;-.2835,.6097,.0697;-1.6124,1.5489,.0697;-1.7613,-.0716,.0687; 0.000000 0.979595 0.000000 0.979595 1.627281 0.000000 0.979595 1.627281 1.627281 0.000000 330.3157193 330.3156587 189.3681051 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 7 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 59 59 59 59 59 MxSgAt= 4 MxSgA2= 4. 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= 57 RedAO= T EigKep= 1.46D-03 NBF= 57 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 57 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 7 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 59 59 59 59 59 MxSgAt= 4 MxSgA2= 4. 1 Using compressed storage, NAtomX= 4. Will process 5 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111 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-08 RMS, and 1.0D-07 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. 1837 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=15429674. 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= 1653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 4. Solving linear equations simultaneously, MaxMat= 0. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 12 vectors produced by pass 0 Test12= 1.73D-15 6.67D-09 XBig12= 2.20D+00 6.93D-01. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 1.73D-15 6.67D-09 XBig12= 5.08D-02 1.18D-01. 12 vectors produced by pass 2 Test12= 1.73D-15 6.67D-09 XBig12= 3.66D-04 8.46D-03. 12 vectors produced by pass 3 Test12= 1.73D-15 6.67D-09 XBig12= 4.00D-07 2.60D-04. 9 vectors produced by pass 4 Test12= 1.73D-15 6.67D-09 XBig12= 1.61D-10 5.03D-06. 4 vectors produced by pass 5 Test12= 1.73D-15 6.67D-09 XBig12= 1.46D-13 1.49D-07. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 61 with 12 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 5.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 6.327 -0.000 6.327 0.000 -0.000 5.003 7.814 0.000 7.814 0.000 -0.000 5.652 -2.30369278e+00 1.31465539e+00 3.02606735e-15 6.32741547e+00 -2.02437808e-07 6.32741643e+00 9.63143679e-15 -4.03997966e-15 5.00311664e+00 1 2 3 4 8 1 1 1 -0.000000023 -0.000000025 0.000000000 0.012661143 -0.001163393 0.000000000 -0.005323033 0.011546576 -0.000000000 -0.007338087 -0.010383158 0.000000000 0.012661143 0.006357238 (Enter /home/administrator/Gaussian16/g16/l716.exe) Using compressed storage, NAtomX= 4. Will process 5 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111 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-08 RMS, and 1.0D-07 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. 1837 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=15429674. 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= 1653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 4. Solving linear equations simultaneously, MaxMat= 0. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 12 vectors produced by pass 0 Test12= 1.73D-15 6.67D-09 XBig12= 2.25D+00 6.85D-01. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 1.73D-15 6.67D-09 XBig12= 7.75D-02 1.27D-01. 12 vectors produced by pass 2 Test12= 1.73D-15 6.67D-09 XBig12= 4.69D-04 8.95D-03. 12 vectors produced by pass 3 Test12= 1.73D-15 6.67D-09 XBig12= 5.50D-07 2.62D-04. 10 vectors produced by pass 4 Test12= 1.73D-15 6.67D-09 XBig12= 2.16D-10 5.27D-06. 4 vectors produced by pass 5 Test12= 1.73D-15 6.67D-09 XBig12= 8.43D-14 1.04D-07. InvSVY: IOpt=1 It= 1 EMax= 1.11D-15 Solved reduced A of dimension 62 with 12 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 5.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. Using compressed storage, NAtomX= 4. Will process 5 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111 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-08 RMS, and 1.0D-07 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. 1837 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=15429674. 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= 1653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 4. Solving linear equations simultaneously, MaxMat= 0. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 12 vectors produced by pass 0 Test12= 1.73D-15 6.67D-09 XBig12= 2.49D+00 6.65D-01. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 1.73D-15 6.67D-09 XBig12= 1.92D-01 1.69D-01. 12 vectors produced by pass 2 Test12= 1.73D-15 6.67D-09 XBig12= 9.86D-04 9.84D-03. 12 vectors produced by pass 3 Test12= 1.73D-15 6.67D-09 XBig12= 1.24D-06 4.50D-04. 9 vectors produced by pass 4 Test12= 1.73D-15 6.67D-09 XBig12= 5.87D-10 7.54D-06. 4 vectors produced by pass 5 Test12= 1.73D-15 6.67D-09 XBig12= 2.92D-13 1.78D-07. 1 vectors produced by pass 6 Test12= 1.73D-15 6.67D-09 XBig12= 2.17D-16 7.59D-09. InvSVY: IOpt=1 It= 1 EMax= 1.11D-15 Solved reduced A of dimension 62 with 12 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 6.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. Using compressed storage, NAtomX= 4. Will process 5 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111 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-08 RMS, and 1.0D-07 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. 1837 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=15429674. 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= 1653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 4. Solving linear equations simultaneously, MaxMat= 0. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 12 vectors produced by pass 0 Test12= 1.73D-15 6.67D-09 XBig12= 2.50D+00 6.85D-01. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 1.73D-15 6.67D-09 XBig12= 1.45D-01 1.50D-01. 12 vectors produced by pass 2 Test12= 1.73D-15 6.67D-09 XBig12= 7.56D-04 8.92D-03. 12 vectors produced by pass 3 Test12= 1.73D-15 6.67D-09 XBig12= 9.40D-07 3.56D-04. 9 vectors produced by pass 4 Test12= 1.73D-15 6.67D-09 XBig12= 3.96D-10 5.76D-06. 4 vectors produced by pass 5 Test12= 1.73D-15 6.67D-09 XBig12= 1.43D-13 1.27D-07. InvSVY: IOpt=1 It= 1 EMax= 1.11D-15 Solved reduced A of dimension 61 with 12 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 6.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. Using compressed storage, NAtomX= 4. Will process 5 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111 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-08 RMS, and 1.0D-07 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. 1837 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=15429674. 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= 1653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 4. Solving linear equations simultaneously, MaxMat= 0. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 12 vectors produced by pass 0 Test12= 1.73D-15 6.67D-09 XBig12= 2.49D+00 6.82D-01. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 1.73D-15 6.67D-09 XBig12= 1.43D-01 1.50D-01. 12 vectors produced by pass 2 Test12= 1.73D-15 6.67D-09 XBig12= 7.46D-04 8.87D-03. 12 vectors produced by pass 3 Test12= 1.73D-15 6.67D-09 XBig12= 9.27D-07 3.52D-04. 9 vectors produced by pass 4 Test12= 1.73D-15 6.67D-09 XBig12= 3.89D-10 5.75D-06. 4 vectors produced by pass 5 Test12= 1.73D-15 6.67D-09 XBig12= 1.39D-13 1.25D-07. InvSVY: IOpt=1 It= 1 EMax= 9.99D-16 Solved reduced A of dimension 61 with 12 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 6.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. Closed 1 1 1 -76.7339642198825 -76.7339642203428 -0.000000000460 -76.7339642203354 0.000000000007 -76.7339642203738 -0.000000000038 -76.7339642204 4 7.649872022910e+01 -2.050558266193e+02 3.788276776276e+01 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3219849866 LenY= 3219845944 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. Using compressed storage, NAtomX= 4. Will process 5 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111 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-08 RMS, and 1.0D-07 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. 1837 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=15429674. 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= 1653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 4. Solving linear equations simultaneously, MaxMat= 0. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 12 vectors produced by pass 0 Test12= 1.73D-15 6.67D-09 XBig12= 2.49D+00 7.34D-01. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 1.73D-15 6.67D-09 XBig12= 1.43D-01 1.50D-01. 12 vectors produced by pass 2 Test12= 1.73D-15 6.67D-09 XBig12= 7.46D-04 8.87D-03. 12 vectors produced by pass 3 Test12= 1.73D-15 6.67D-09 XBig12= 9.27D-07 3.52D-04. 9 vectors produced by pass 4 Test12= 1.73D-15 6.67D-09 XBig12= 3.89D-10 5.74D-06. 4 vectors produced by pass 5 Test12= 1.73D-15 6.67D-09 XBig12= 1.39D-13 1.25D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 61 with 12 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 6.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 6.719 -0.000 6.719 0.001 0.001 5.370 8.374 -0.000 8.374 0.001 0.001 6.273 (Enter /home/administrator/Gaussian16/g16/l716.exe) PT507.300S Fri Sep 12 17:24:07 2025 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 1.000000 1.00000 -0.28382 -0.18984 -0.18984 -0.09767 -0.09620 -0.09620 -0.07364 -0.00668 -0.00668 0.00991 0.20914 0.20914 0.26284 0.26531 0.26531 0.49902 0.54062 0.54062 0.59381 0.75876 0.75876 0.77273 0.94847 1.02682 1.02682 1.09320 1.50669 1.50669 1.82593 1.82593 1.85606 2.12496 2.42262 2.42262 3.34884 3.50478 3.50478 3.54641 3.59717 3.59717 3.74187 3.74187 3.84261 4.76876 5.77911 5.77911 6.59239 6.59239 6.74571 6.99917 6.99917 49.47690 Mulliken charges: 1 1 2 3 4 O H H H -0.126145 0.375382 0.375382 0.375382 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 1.000000 1.00000 -2.30382537e+00 1.31446782e+00 3.26254973e-01 6.71865439e+00 -1.17247762e-06 6.71865460e+00 5.49567763e-04 7.76553106e-04 5.36991048e+00 -2.5570 -1.9636 -0.0014 -0.0014 -0.0009 0.9399 853.2244 1689.4652 1689.4657 1 2 3 4 5 6 A|A|A|A|A|A 853.2244 1689.4652 1689.4657 3578.7979 3666.8700 3666.8729 1.1706 1.0670 1.0670 1.0179 1.0889 1.0889 0.5021 1.7943 1.7943 7.6816 8.6267 8.6267 454.9425 105.4121 105.4122 34.2214 468.6321 468.6317 0.00 0.00 -0.10 -0.16 0.01 0.55 0.07 -0.15 0.55 0.09 0.13 0.55 0.02 -0.06 -0.00 0.11 0.73 -0.07 0.16 -0.05 0.19 -0.54 0.29 -0.12 -0.06 -0.02 -0.00 -0.08 0.28 0.18 0.69 0.34 -0.03 0.35 -0.36 -0.15 0.00 0.00 -0.03 0.56 -0.05 0.14 -0.23 0.51 0.14 -0.32 -0.46 0.14 -0.05 -0.05 -0.00 0.52 -0.05 0.15 -0.10 0.22 0.07 0.44 0.62 -0.22 0.05 -0.05 -0.00 -0.58 0.05 -0.17 -0.31 0.67 0.22 0.10 0.13 -0.05 8 1 1 1 298.150 1.00000 1 2 3 4 8 1 1 1 15.99491 1.00783 1.00783 1.00783 19.01839 5.46369 5.46369 9.53033 0.86416 0.50322 -4.1E-4 -0.50322 0.86416 -5.7E-4 6.0E-5 7.0E-4 1.0 asymmetric 1 15.85266 15.85265 9.08824 330.31572 330.31566 189.36811 90585.4 1227.60 2430.76 2430.76 5149.09 5275.81 5275.81 0.034502 0.037404 0.038348 0.015367 -76.699462 -76.696561 -76.695617 -76.718597 23.471 6.605 48.367 0.000 0.000 0.000 0.889 2.981 34.771 0.889 2.981 13.417 21.694 0.643 0.179 0.854290e-07 -7.068395 -16.275580 0.633114e+09 8.801482 20.266160 0.137248e-15 -15.862494 -36.524743 0.101714e+01 0.007382 0.016997 0.100000e+01 0.000000 0.000000 0.325998e+07 6.513214 14.997231 0.190935e+03 2.280885 5.251933 Title Card Required ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.8557 3.3410 0.8293 6.7926 4.6280 -0.1870 -6.5810 -4.0732 -1.0093 0.5792 5.3413 0.5264 -5.8676 -4.0732 -1.0093 0.5792 2.1721 -3.1484 3.1477 -1.4665 2.7405 2.4700 8.0223 -4.5787 1.6454 -0.7061 -23.2812 -8.0937 -6.1216 3.2616 -5.8556 0.3022 2.9243 -3.8372 2.1899 0.8895 -11.7692 -5.1755 1.6746 -2.1854 5.5812 0 -76.7339642 2.188E-9 1.947E-8 0.0345022 0.0374035 -76.6965607 -76.6956165 -76.7185971 C01 [X(H3O1)] -0.0002342 -0.0003314 0.5764038 -0.4158001 0. -0.0000514 0. -0.4158 -0.0000732 -0.0000517 -0.0000732 -0.2885125 0.5881133 -0.0215347 0.0026551 -0.0215384 0.3557494 -0.0002903 0.008542 -0.0008312 0.4295081 0.3951944 -0.0898545 -0.00116 -0.0898509 0.5486683 0.0024062 -0.0036349 0.0077745 0.4295079 0.4324923 0.1113892 -0.0014436 0.1113892 0.5113822 -0.0020427 -0.0048554 -0.0068701 0.4294964 6.7186544|-0.0000012|6.7186546|0.0005496|0.0007766|5.3699105 -0.000000027 -0.000000041 -0.000000007 -0.000000007 0.000000011 0.000000015 0.000000011 -0.000000003 0.000000000 0.000000022 0.000000032 -0.000000008 15.9994 AuxInfo=1/0/N:1/CRV:1.3/rA:4nO3HHH/rB:s1;s1;s1;/rC:-1.219,.6958,-.208;-.2835,.6097,.0697;-1.6124,1.5489,.0697;-1.7613,-.0716,.0687; Gaussian 16 GINC-ADMINISTRATOR-SYS-7039A-I STEFANO Title Card Required ES64L-G16RevC.02 RB3LYP 6-311++G(2d,2p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311++G(2d,2p) Freq 0 0 0 0 15.9994 AuxInfo=1/0/N:1/CRV:1.3/rA:4nO3HHH/rB:s1;s1;s1;/rC:-1.219,.6958,-.208;-.2835,.6097,.0697;-1.6124,1.5489,.0697;-1.7613,-.0716,.0687; Title Card Required Redundant internal coordinates found in file. (old form). 1 2 3 4 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /home/administrator/Gaussian16/g16/l101.exe) Structure from the checkpoint file: "hydronium_gas.chk" Berny optimization. R1 R2 R3 1 1 1 2 3 4 0.9796 0.9796 0.9796 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 2 2 3 1 1 1 3 4 4 112.3186 112.3186 112.3185 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 2 1 4 3 127.7537 calculate|D2E/DX2|analytically 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. 0.02471 0.13176 0.13340 0.47283 0.47286 0.48368 Angle between quadratic step and forces= 90.00 degrees. 1 0.00000008 0.00000000 R1 R2 R3 A1 A2 A3 D1 1.85117 1.85117 1.85117 1.96033 1.96033 1.96033 2.22972 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 1.85117 1.85117 1.85117 1.96033 1.96033 1.96033 2.22972 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000000 0.000000 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -3.145106e-15 Optimization completed. -- Stationary point found. R1 R2 R3 1 1 1 2 3 4 0.9796 0.9796 0.9796 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 2 2 3 1 1 1 3 4 4 112.3186 112.3186 112.3185 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311++G(2d,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 4 4 4 1.00e+00 60 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= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 0.000000 0.979595 0.000000 0.979595 1.627281 0.000000 0.979595 1.627281 1.627281 0.000000 330.3157193 330.3156587 189.3681051 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= 57 RedAO= T EigKep= 1.46D-03 NBF= 57 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 57 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 7 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 59 59 59 59 59 MxSgAt= 4 MxSgA2= 4. 1 Closed 1 1 1 -76.7339642203739 -76.7339642204 1 7.649872012056e+01 -2.050558268994e+02 3.788276815140e+01 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3219849866 LenY= 3219845944 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. Using compressed storage, NAtomX= 4. Will process 5 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111 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-08 RMS, and 1.0D-07 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. 1837 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=15429674. 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= 1653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 4. Solving linear equations simultaneously, MaxMat= 0. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 12 vectors produced by pass 0 Test12= 1.73D-15 6.67D-09 XBig12= 2.49D+00 7.48D-01. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 1.73D-15 6.67D-09 XBig12= 1.43D-01 1.50D-01. 12 vectors produced by pass 2 Test12= 1.73D-15 6.67D-09 XBig12= 7.46D-04 8.87D-03. 12 vectors produced by pass 3 Test12= 1.73D-15 6.67D-09 XBig12= 9.27D-07 3.52D-04. 9 vectors produced by pass 4 Test12= 1.73D-15 6.67D-09 XBig12= 3.89D-10 5.74D-06. 4 vectors produced by pass 5 Test12= 1.73D-15 6.67D-09 XBig12= 1.39D-13 1.25D-07. InvSVY: IOpt=1 It= 1 EMax= 1.11D-15 Solved reduced A of dimension 61 with 12 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 6.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 6.719 -0.000 6.719 0.001 0.001 5.370 8.374 -0.000 8.374 0.001 0.001 6.273 (Enter /home/administrator/Gaussian16/g16/l716.exe) PT72.400S Fri Sep 12 17:24:13 2025 -0.28382 -0.18984 -0.18984 -0.09767 -0.09620 -0.09620 -0.07364 -0.00668 -0.00668 0.00991 0.20914 0.20914 0.26284 0.26531 0.26531 0.49902 0.54062 0.54062 0.59381 0.75876 0.75876 0.77273 0.94847 1.02682 1.02682 1.09320 1.50669 1.50669 1.82593 1.82593 1.85606 2.12496 2.42262 2.42262 3.34884 3.50478 3.50478 3.54641 3.59717 3.59717 3.74187 3.74187 3.84261 4.76876 5.77911 5.77911 6.59239 6.59239 6.74571 6.99917 6.99917 49.47690 Mulliken charges: 1 1 2 3 4 O H H H -0.126145 0.375382 0.375382 0.375382 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 1.000000 1.00000 -2.30382533e+00 1.31446788e+00 3.26254928e-01 6.71865444e+00 -1.15795541e-06 6.71865466e+00 5.49559488e-04 7.76541393e-04 5.36991055e+00 -2.5622 -1.9669 0.0008 0.0010 0.0012 0.9268 853.2242 1689.4652 1689.4657 1 2 3 4 5 6 A|A|A|A|A|A 853.2242 1689.4652 1689.4657 3578.7979 3666.8700 3666.8729 1.1706 1.0670 1.0670 1.0179 1.0889 1.0889 0.5021 1.7943 1.7943 7.6816 8.6267 8.6267 454.9426 105.4121 105.4122 34.2214 468.6320 468.6316 0.00 0.00 -0.10 -0.16 0.01 0.55 0.07 -0.15 0.55 0.09 0.13 0.55 0.02 -0.06 -0.00 0.11 0.71 -0.08 0.13 -0.07 0.19 -0.55 0.30 -0.12 -0.06 -0.02 -0.00 -0.08 0.32 0.18 0.70 0.34 -0.02 0.33 -0.35 -0.16 0.00 0.00 -0.03 0.56 -0.05 0.14 -0.23 0.51 0.14 -0.32 -0.46 0.14 -0.05 -0.05 -0.00 0.52 -0.05 0.15 -0.10 0.22 0.07 0.44 0.62 -0.22 0.05 -0.05 -0.00 -0.58 0.05 -0.17 -0.31 0.68 0.22 0.10 0.13 -0.05 8 1 1 1 298.150 1.00000 1 2 3 4 8 1 1 1 15.99491 1.00783 1.00783 1.00783 19.01839 5.46369 5.46369 9.53033 0.86416 0.50322 -4.1E-4 -0.50322 0.86416 -5.7E-4 6.0E-5 7.0E-4 1.0 asymmetric 1 15.85266 15.85265 9.08824 330.31572 330.31566 189.36811 90585.4 1227.60 2430.76 2430.76 5149.09 5275.81 5275.81 0.034502 0.037404 0.038348 0.015367 -76.699462 -76.696561 -76.695617 -76.718597 23.471 6.605 48.367 0.000 0.000 0.000 0.889 2.981 34.771 0.889 2.981 13.417 21.694 0.643 0.179 0.854291e-07 -7.068394 -16.275580 0.633114e+09 8.801482 20.266160 0.137248e-15 -15.862494 -36.524743 0.101714e+01 0.007382 0.016997 0.100000e+01 0.000000 0.000000 0.325998e+07 6.513214 14.997231 0.190935e+03 2.280885 5.251933 Title Card Required ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.8557 3.3410 0.8293 6.7926 4.6280 -0.1870 -6.5810 -4.0732 -1.0093 0.5792 5.3413 0.5264 -5.8676 -4.0732 -1.0093 0.5792 2.1721 -3.1484 3.1477 -1.4665 2.7405 2.4700 8.0223 -4.5787 1.6454 -0.7061 -23.2812 -8.0937 -6.1216 3.2616 -5.8556 0.3022 2.9243 -3.8372 2.1899 0.8895 -11.7692 -5.1755 1.6746 -2.1854 5.5812 0 -76.7339642 8.766E-10 1.496E-8 0.0345022 0.0374035 -76.6965607 -76.6956165 -76.7185971 3.9711158,0.3913296,-4.3624454,-3.0283054,-0.750362,0.430652 C01 [X(H3O1)] -0.0002342 -0.0003313 0.5764037 -0.4158 0. -0.0000514 0.0000001 -0.4157999 -0.0000733 -0.0000517 -0.0000732 -0.2885126 0.5881133 -0.0215347 0.0026551 -0.0215384 0.3557494 -0.0002903 0.008542 -0.0008312 0.4295082 0.3951944 -0.0898545 -0.0011601 -0.0898509 0.5486683 0.0024063 -0.0036349 0.0077745 0.429508 0.4324922 0.1113892 -0.0014436 0.1113892 0.5113822 -0.0020427 -0.0048554 -0.0068701 0.4294964 6.7186544|-0.0000012|6.7186547|0.0005496|0.0007765|5.3699106 -0.000000018 -0.000000029 0.000000002 -0.000000012 0.000000012 0.000000010 0.000000013 -0.000000007 -0.000000004 0.000000017 0.000000024 -0.000000008 15.9994 AuxInfo=1/0/N:1/CRV:1.3/rA:4nO3HHH/rB:s1;s1;s1;/rC:-1.219,.6958,-.208;-.2835,.6097,.0697;-1.6124,1.5489,.0697;-1.7613,-.0716,.0687;