Entering Gaussian System, Link 0=Gaussian Initial command: Entering Link 1 = Gaussian Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 24-Oct-2026 ****************************************** %Chk=result.chk ---------------------------------------------------------------------- #p RHF/STO-3G Freq Geom=AllCheck Guess=Read SCF=(Conver=12,MaxCycle=15 0) NoSymm ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1/1,3; 2/12=2,15=1,40=1/2; 3/6=3,11=1,14=-4,25=1,30=1,71=2,116=1,140=1/1,2,3; 4/5=1/1; 5/5=2,6=12,7=150,38=6,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4,31=1/2; 11/6=3,8=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=2,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Leave Link 1 Structure from the checkpoint file: "result.chk" ------------------------------------------- QCBlender peroxide independently refined TS ------------------------------------------- Charge = 0 Multiplicity = 1 No Z-Matrix found in chk file; cartesian coordinates used. O -0.032721618542 -0.026909021125 -0.697353568659 O 0.032721618541 -0.026909021110 0.697353568662 H 0.828385358010 0.427065690990 -0.931063817985 H -0.828385358030 0.427065690974 0.931063817979 Recover connectivity data from disk. ITRead= 0 0 0 0 MicOpt= -1 -1 -1 -1 NAtoms= 4 NQM= 4 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 IAtWgt= 16 16 1 1 AtmWgt= 15.9949146 15.9949146 1.0078250 1.0078250 NucSpn= 0 0 1 1 AtZEff= 5.6000000 5.6000000 1.0000000 1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 AtZNuc= 8.0000000 8.0000000 1.0000000 1.0000000 Leave Link 101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.032722 -0.026909 -0.697354 2 8 0 0.032722 -0.026909 0.697354 3 1 0 0.828385 0.427066 -0.931064 4 1 0 -0.828385 0.427066 0.931064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 O 1.396242 0.000000 3 H 1.001109 1.868400 0.000000 4 H 1.868400 1.001109 2.492470 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C2[X(H2O2)] Deg. of freedom 4 Full point group C2 NOp 2 Rotational constants (GHZ): 286.2477016 28.4920797 26.9946077 Leave Link 202 Standard basis: STO-3G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 12 basis functions, 36 primitive gaussians, 12 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 37.4574402635 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Leave Link 301 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= 12 RedAO= T EigKep= 3.79D-01 NBF= 12 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 12 Leave Link 302 DipDrv: MaxL=1. Leave Link 303 Initial guess from the checkpoint file: "result.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 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= 78 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 268435456 LenX= 268430905 LenY= 268430023 Requested convergence on RMS density matrix=1.00D-12 within 150 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Cycle 1 Pass 1 IDiag 1: E= -148.764996655812 DIIS: error= 1.47D-13 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -148.764996655812 IErMin= 1 ErrMin= 1.47D-13 ErrMax= 1.47D-13 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-25 BMatP= 2.38D-25 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.858 Goal= None Shift= 0.000 Skip diagonalization as Alpha Fock matrix is already diagonal. RMSDP=0.00D+00 MaxDP=0.00D+00 OVMax= 0.00D+00 SCF Done: E(RHF) = -148.764996656 A.U. after 1 cycles NFock= 1 Conv=0.00D+00 -V/T= 2.0085 KE= 1.475053673081D+02 PE=-4.287785493026D+02 EE= 9.505074507525D+01 Leave Link 502 Range of M.O.s used for correlation: 1 12 NBasis= 12 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 12 NOA= 9 NOB= 9 NVA= 3 NVB= 3 Leave Link 801 Minotr: Closed shell wavefunction. Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. 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=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 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= 78 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 268435456 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 9.00D-16 3.33D-08 XBig12= 1.48D+00 7.97D-01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 9.00D-16 3.33D-08 XBig12= 1.06D-02 7.30D-02. 3 vectors produced by pass 2 Test12= 9.00D-16 3.33D-08 XBig12= 1.13D-04 6.99D-03. 3 vectors produced by pass 3 Test12= 9.00D-16 3.33D-08 XBig12= 7.71D-07 5.47D-04. 3 vectors produced by pass 4 Test12= 9.00D-16 3.33D-08 XBig12= 4.75D-09 3.88D-05. 3 vectors produced by pass 5 Test12= 9.00D-16 3.33D-08 XBig12= 5.14D-11 4.44D-06. 2 vectors produced by pass 6 Test12= 9.00D-16 3.33D-08 XBig12= 6.81D-13 3.86D-07. 1 vectors produced by pass 7 Test12= 9.00D-16 3.33D-08 XBig12= 1.20D-14 7.37D-08. InvSVY: IOpt=1 It= 1 EMax= 7.85D-17 Solved reduced A of dimension 21 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Leave Link 1002 Using compressed storage, NAtomX= 4. Will process 5 centers per pass. Leave Link 1101 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 Forming Gx(P) for the SCF density, NAtomX= 4. Integral derivatives from FoFJK, PRISM(SPDF). Do as many integral derivatives as possible in FoFJK. G2DrvN: MDV= 268434924. G2DrvN: will do 5 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 78 ScalPx= 1.53D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 3107 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 4 NMtDS0= 3 NMtDT0= 0 Symmetry not used in FoFCou. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. Leave Link 1110 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. 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= 78 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 268435456 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 15. Will reuse 3 saved solutions. 9 vectors produced by pass 0 Test12= 1.80D-16 6.67D-09 XBig12= 3.21D-02 1.24D-01. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.80D-16 6.67D-09 XBig12= 3.10D-04 8.12D-03. 7 vectors produced by pass 2 Test12= 1.80D-16 6.67D-09 XBig12= 1.03D-06 7.83D-04. 2 vectors produced by pass 3 Test12= 1.80D-16 6.67D-09 XBig12= 2.16D-10 1.18D-05. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 27 with 9 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 5.47 Bohr**3. FullF1: Do perturbations 1 to 6. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Leave Link 1002 Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -20.31719 -20.31641 -1.40916 -1.10362 -0.59852 Alpha occ. eigenvalues -- -0.59776 -0.50141 -0.39302 -0.34876 Alpha virt. eigenvalues -- 0.50897 0.59179 0.61519 Condensed to atoms (all electrons): 1 2 3 4 1 O 7.802253 0.172216 0.241348 -0.026441 2 O 0.172216 7.802253 -0.026441 0.241348 3 H 0.241348 -0.026441 0.592441 0.003275 4 H -0.026441 0.241348 0.003275 0.592441 Mulliken charges: 1 1 O -0.189377 2 O -0.189377 3 H 0.189377 4 H 0.189377 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.000000 2 O -0.000000 APT charges: 1 1 O -0.100732 2 O -0.100732 3 H 0.100732 4 H 0.100732 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 2 O 0.000000 Electronic spatial extent (au): = 61.7414 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 1.3061 Z= -0.0000 Tot= 1.3061 Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.5751 YY= -10.1585 ZZ= -10.1280 XY= 0.0000 XZ= -2.3198 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0455 YY= -0.5380 ZZ= -0.5075 XY= 0.0000 XZ= -2.3198 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.6635 ZZZ= -0.0000 XYY= 0.0000 XXY= 0.4061 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.8541 YYZ= -0.0000 XYZ= -0.9525 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.0283 YYYY= -6.7382 ZZZZ= -36.0648 XXXY= -0.0000 XXXZ= 0.9289 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.3576 ZZZY= -0.0000 XXYY= -2.4997 XXZZ= -6.7747 YYZZ= -7.4118 XXYZ= -0.0000 YYXZ= 0.4022 ZZXY= 0.0000 N-N= 3.745744026346D+01 E-N=-4.287785493026D+02 KE= 1.475053673081D+02 Exact polarizability: 6.228 0.000 1.708 -3.566 -0.000 8.463 Approx polarizability: 4.954 0.000 1.444 -1.405 0.000 6.434 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 ... and contract with generalized density number 0. Compute integral second derivatives. Leave Link 701 L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 Integral derivatives from FoFJK, PRISM(SPDF). Compute integral second derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 100127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 Dipole =-1.05311450D-11 5.13851951D-01-5.06921625D-12 Polarizability= 6.22785532D+00 5.74796550D-11 1.70822177D+00 -3.56588819D+00-6.57154310D-12 8.46322233D+00 HyperPolar =-3.87187467D-10 6.29701066D+00 1.73362357D-10 1.43143510D+00 5.30900379D-11-2.80982810D+00 -8.31046189D-11 7.47617636D-12 2.34270771D+00 -6.94157759D-11 Full mass-weighted force constant matrix: Low frequencies --- -0.7818 -0.0014 -0.0005 0.0005 0.3805 0.6327 Low frequencies --- 185.0168 1486.9402 1589.7743 Diagonal vibrational polarizability: 0.0514710 105.4797082 0.4864099 Diagonal vibrational hyperpolarizability: 0.0000000 616.7034878 0.0000000 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 185.0168 1486.9402 1589.7743 Red. masses -- 1.0786 10.5244 1.0993 Frc consts -- 0.0218 13.7099 1.6370 IR Inten -- 134.1228 0.0168 46.0641 Raman Activ -- 8.0865 14.3058 2.5537 Depolar (P) -- 0.7499 0.2892 0.7500 Depolar (U) -- 0.8571 0.4487 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.03 -0.04 0.01 -0.00 0.01 0.56 -0.01 -0.03 -0.04 2 8 -0.03 -0.04 -0.01 0.00 0.01 -0.56 -0.01 0.03 -0.04 3 1 -0.32 0.63 -0.00 -0.03 -0.10 0.41 0.14 0.06 0.69 4 1 0.32 0.63 0.00 0.03 -0.10 -0.41 0.14 -0.06 0.69 4 5 6 A A A Frequencies -- 1780.9191 4140.8511 4148.2252 Red. masses -- 1.1463 1.0705 1.0671 Frc consts -- 2.1421 10.8147 10.8185 IR Inten -- 2.0746 12.7345 30.3072 Raman Activ -- 11.4098 80.5485 19.9446 Depolar (P) -- 0.7400 0.2360 0.7500 Depolar (U) -- 0.8506 0.3819 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 -0.06 -0.01 -0.03 -0.04 -0.02 0.01 -0.04 -0.02 0.01 2 8 0.06 -0.01 0.03 0.04 -0.02 -0.01 -0.04 0.02 0.01 3 1 0.08 0.08 0.69 0.61 0.32 -0.16 0.61 0.32 -0.17 4 1 -0.08 0.08 -0.69 -0.61 0.32 0.16 0.61 -0.32 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Molecular mass: 34.00548 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 6.30482 63.34186 66.85562 X -0.05170 0.99866 -0.00000 Y 0.00000 0.00000 1.00000 Z 0.99866 0.05170 -0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 13.73772 1.36740 1.29554 Rotational constants (GHZ): 286.24770 28.49208 26.99461 Zero-point vibrational energy 79741.4 (Joules/Mol) 19.05866 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 266.20 2139.38 2287.33 2562.35 5957.76 (Kelvin) 5968.37 Zero-point correction= 0.030372 (Hartree/Particle) Thermal correction to Energy= 0.033799 Thermal correction to Enthalpy= 0.034743 Thermal correction to Gibbs Free Energy= 0.008442 Sum of electronic and zero-point Energies= -148.734625 Sum of electronic and thermal Energies= -148.731198 Sum of electronic and thermal Enthalpies= -148.730253 Sum of electronic and thermal Free Energies= -148.756555 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 21.209 7.982 55.357 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.503 Rotational 0.889 2.981 16.553 Vibrational 19.432 2.020 2.301 Vibration 1 0.631 1.860 2.277 Q Log10(Q) Ln(Q) Total Bot 0.130960D-03 -3.882861 -8.940618 Total V=0 0.122246D+11 10.087235 23.226716 Vib (Bot) 0.181675D-13 -13.740705 -31.639141 Vib (Bot) 1 0.108368D+01 0.034900 0.080360 Vib (V=0) 0.169586D+01 0.229391 0.528193 Vib (V=0) 1 0.169346D+01 0.228776 0.526776 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.779430D+07 6.891777 15.868904 Rotational 0.924840D+03 2.966066 6.829620 QCBlender peroxide independently ref ined TS IR Spectrum 44 1 1 1 11 7 5 4 1 44 8 9 8 8 81 1 0 7 5 XX X X X XX X X X X X X X X X X X X X X X X X X X X X X X X X X X X QCBlender peroxide independently ref ined TS Raman Spectrum 44 1 1 1 11 7 5 4 1 44 8 9 8 8 81 1 0 7 5 XX X X X X XX X X X XX X X XX X XX X X X X X X X X X X X X X X X ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000000505 0.000000737 -0.000000122 2 8 0.000000505 0.000000737 0.000000122 3 1 0.000000373 -0.000000737 0.000000001 4 1 -0.000000373 -0.000000737 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000737 RMS 0.000000499 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.564068D+00 2 0.255592D+00 0.150326D+00 3 -0.844660D-01 -0.294516D-01 0.756612D+00 4 -0.103848D+00 -0.189872D-02 -0.225451D-01 0.564068D+00 5 0.189872D-02 -0.249437D-01 -0.277466D-01 -0.255592D+00 0.150326D+00 6 -0.225451D-01 0.277466D-01 -0.639094D+00 -0.844660D-01 0.294516D-01 7 -0.471781D+00 -0.246162D+00 0.124762D+00 0.115612D-01 0.753100D-02 8 -0.249840D+00 -0.128744D+00 0.578878D-01 0.765037D-02 0.336181D-02 9 0.427751D-01 0.254469D-01 -0.852195D-01 0.642360D-01 0.237418D-01 10 0.115612D-01 -0.753100D-02 -0.177512D-01 -0.471781D+00 0.246162D+00 11 -0.765037D-02 0.336181D-02 -0.689510D-03 0.249840D+00 -0.128744D+00 12 0.642360D-01 -0.237418D-01 -0.322993D-01 0.427751D-01 -0.254469D-01 6 7 8 9 10 6 0.756612D+00 7 -0.177512D-01 0.460955D+00 8 0.689510D-03 0.240410D+00 0.126445D+00 9 -0.322993D-01 -0.106706D+00 -0.538830D-01 0.126542D+00 10 0.124762D+00 -0.735871D-03 0.177935D-02 -0.305361D-03 0.460955D+00 11 -0.578878D-01 -0.177935D-02 -0.106231D-02 0.469429D-02 -0.240410D+00 12 -0.852195D-01 -0.305361D-03 -0.469429D-02 -0.902284D-02 -0.106706D+00 11 12 11 0.126445D+00 12 0.538830D-01 0.126542D+00 Leave Link 716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a 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. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.56407 Y1 0.25559 0.15033 Z1 -0.08447 -0.02945 0.75661 X2 -0.10385 -0.00190 -0.02255 0.56407 Y2 0.00190 -0.02494 -0.02775 -0.25559 0.15033 Z2 -0.02255 0.02775 -0.63909 -0.08447 0.02945 X3 -0.47178 -0.24616 0.12476 0.01156 0.00753 Y3 -0.24984 -0.12874 0.05789 0.00765 0.00336 Z3 0.04278 0.02545 -0.08522 0.06424 0.02374 X4 0.01156 -0.00753 -0.01775 -0.47178 0.24616 Y4 -0.00765 0.00336 -0.00069 0.24984 -0.12874 Z4 0.06424 -0.02374 -0.03230 0.04278 -0.02545 Z2 X3 Y3 Z3 X4 Z2 0.75661 X3 -0.01775 0.46096 Y3 0.00069 0.24041 0.12644 Z3 -0.03230 -0.10671 -0.05388 0.12654 X4 0.12476 -0.00074 0.00178 -0.00031 0.46096 Y4 -0.05789 -0.00178 -0.00106 0.00469 -0.24041 Z4 -0.08522 -0.00031 -0.00469 -0.00902 -0.10671 Y4 Z4 Y4 0.12644 Z4 0.05388 0.12654 ITU= 0 Eigenvalues --- 0.00203 0.17434 0.19058 1.00927 1.01496 Eigenvalues --- 1.45568 Angle between quadratic step and forces= 29.25 degrees. Linear search not attempted -- first point. B after Tr= -0.000000 0.000143 -0.000000 Rot= 1.000000 0.000000 -0.000013 -0.000000 Ang= -0.00 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.06183 -0.00000 0.00000 -0.00008 -0.00011 -0.06195 Y1 -0.05085 0.00000 0.00000 0.00016 0.00030 -0.05055 Z1 -1.31781 -0.00000 0.00000 -0.00000 -0.00000 -1.31781 X2 0.06183 0.00000 0.00000 0.00008 0.00011 0.06195 Y2 -0.05085 0.00000 0.00000 0.00016 0.00030 -0.05055 Z2 1.31781 0.00000 0.00000 0.00000 0.00000 1.31781 X3 1.56542 0.00000 0.00000 0.00022 0.00017 1.56559 Y3 0.80704 -0.00000 0.00000 -0.00044 -0.00030 0.80674 Z3 -1.75946 0.00000 0.00000 -0.00006 -0.00010 -1.75956 X4 -1.56542 -0.00000 0.00000 -0.00022 -0.00017 -1.56559 Y4 0.80704 -0.00000 0.00000 -0.00044 -0.00030 0.80674 Z4 1.75946 -0.00000 0.00000 0.00006 0.00010 1.75956 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000300 0.001800 YES RMS Displacement 0.000196 0.001200 YES Predicted change in Energy=-5.617556D-10 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.513852D+00 0.130608D+01 0.435662D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.513852D+00 0.130608D+01 0.435662D+01 z 0.000000D+00 0.000000D+00 0.000000D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.546643D+01 0.810042D+00 0.901293D+00 aniso 0.858334D+01 0.127192D+01 0.141520D+01 xx 0.622786D+01 0.922873D+00 0.102683D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.170822D+01 0.253132D+00 0.281648D+00 zx -0.356589D+01 -0.528410D+00 -0.587936D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.846322D+01 0.125412D+01 0.139540D+01 First dipole hyperpolarizability, Beta (input orientation). ||, _|_ parallel and perpendicular components, (z) with respect to z axis, vector components x,y,z. Values do not include the 1/n! factor of 1/2. (esu units = statvolt**-1 cm**4 , SI units = C**3 m**3 J**-2) Beta(0;0,0): (au) (10**-30 esu) (10**-50 SI) || (z) 0.000000D+00 0.000000D+00 0.000000D+00 _|_(z) 0.000000D+00 0.000000D+00 0.000000D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.302135D+02 0.261021D+00 0.968753D-01 z 0.000000D+00 0.000000D+00 0.000000D+00 || 0.604269D+01 0.522042D-01 0.193751D-01 xxx 0.000000D+00 0.000000D+00 0.000000D+00 xxy 0.629701D+01 0.544013D-01 0.201905D-01 yxy 0.000000D+00 0.000000D+00 0.000000D+00 yyy 0.143144D+01 0.123665D-01 0.458970D-02 xxz 0.000000D+00 0.000000D+00 0.000000D+00 yxz -0.280983D+01 -0.242747D-01 -0.900932D-02 yyz 0.000000D+00 0.000000D+00 0.000000D+00 zxz 0.000000D+00 0.000000D+00 0.000000D+00 zyz 0.234271D+01 0.202392D-01 0.751157D-02 zzz 0.000000D+00 0.000000D+00 0.000000D+00 ---------------------------------------------------------------------- Dipole orientation: 8 -0.06183490 1.31780726 -0.05085068 8 0.06183490 -1.31780726 -0.05085068 1 1.56542145 1.75945562 0.80703719 1 -1.56542145 -1.75945562 0.80703719 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.513852D+00 0.130608D+01 0.435662D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.513852D+00 0.130608D+01 0.435662D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.546643D+01 0.810042D+00 0.901293D+00 aniso 0.858334D+01 0.127192D+01 0.141520D+01 xx 0.622786D+01 0.922873D+00 0.102683D+01 yx 0.356589D+01 0.528410D+00 0.587936D+00 yy 0.846322D+01 0.125412D+01 0.139540D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.170822D+01 0.253132D+00 0.281648D+00 First dipole hyperpolarizability, Beta (dipole orientation). ||, _|_ parallel and perpendicular components, (z) with respect to z axis, vector components x,y,z. Values do not include the 1/n! factor of 1/2. (esu units = statvolt**-1 cm**4 , SI units = C**3 m**3 J**-2) Beta(0;0,0): (au) (10**-30 esu) (10**-50 SI) || (z) 0.604269D+01 0.522042D-01 0.193751D-01 _|_(z) 0.201423D+01 0.174014D-01 0.645835D-02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.302135D+02 0.261021D+00 0.968753D-01 || 0.604269D+01 0.522042D-01 0.193751D-01 xxx 0.000000D+00 0.000000D+00 0.000000D+00 xxy 0.000000D+00 0.000000D+00 0.000000D+00 yxy 0.000000D+00 0.000000D+00 0.000000D+00 yyy 0.000000D+00 0.000000D+00 0.000000D+00 xxz 0.629701D+01 0.544013D-01 0.201905D-01 yxz 0.280983D+01 0.242747D-01 0.900932D-02 yyz 0.234271D+01 0.202392D-01 0.751157D-02 zxz 0.000000D+00 0.000000D+00 0.000000D+00 zyz 0.000000D+00 0.000000D+00 0.000000D+00 zzz 0.143144D+01 0.123665D-01 0.458970D-02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-PUBLIC\Freq\RHF\STO-3G\H2O2\PUBLIC\24-Oct-2026\0\\#p RHF/STO-3G Fre q Geom=AllCheck Guess=Read SCF=(Conver=12,MaxCycle=150) NoSymm\\QCBlen der peroxide independently refined TS\\0,1\O,-0.0327216185,-0.02690902 11,-0.6973535687\O,0.0327216185,-0.0269090211,0.6973535687\H,0.8283853 58,0.427065691,-0.931063818\H,-0.828385358,0.427065691,0.931063818\\Ve rsion=ES64L-G16RevC.01\HF=-148.7649967\RMSD=0.000e+00\RMSF=4.992e-07\Z eroPoint=0.0303719\Thermal=0.0337991\ETot=-148.7311975\HTot=-148.73025 34\GTot=-148.7565551\Dipole=0.,0.513852,0.\DipoleDeriv=0.0398985,0.266 9392,-0.0150215,0.2260067,-0.1875701,0.0792011,-0.0159724,0.0241924,-0 .1545258,0.0398985,-0.2669392,-0.0150215,-0.2260067,-0.1875701,-0.0792 011,-0.0159724,-0.0241924,-0.1545258,-0.0398985,-0.1867421,0.0150215,- 0.1770637,0.1875701,0.0113606,0.0159724,-0.013871,0.1545258,-0.0398985 ,0.1867421,0.0150215,0.1770637,0.1875701,-0.0113606,0.0159724,0.013871 ,0.1545258\Polar=6.2278553,0.,1.7082218,-3.5658882,0.,8.4632223\PolarD eriv=-3.6335705,-1.3692909,-0.3456842,-0.2315296,0.3842545,-2.0133667, -0.864085,-1.491271,-1.8126278,0.6915256,-1.2585418,-0.6781483,-0.0918 737,0.0098254,-0.1056049,-0.1057526,-0.8659994,-9.0207748,3.6335705,-1 .3692909,0.3456842,0.2315296,0.3842545,2.0133667,-0.864085,1.491271,-1 .8126278,0.6915256,1.2585418,-0.6781483,0.0918737,0.0098254,0.1056049, 0.1057526,-0.8659994,9.0207748,4.9968031,1.3692909,0.2305647,-2.240096 2,-0.3842545,1.1412799,0.864085,2.1350814,1.8126278,-0.6915256,-1.3992 482,0.6781483,-0.2830551,-0.0098254,0.0276902,1.9945035,0.8659994,-2.2 220783,-4.9968031,1.3692909,-0.2305647,2.2400962,-0.3842545,-1.1412799 ,0.864085,-2.1350814,1.8126278,-0.6915256,1.3992482,0.6781483,0.283055 1,-0.0098254,-0.0276902,-1.9945035,0.8659994,2.2220783\HyperPolar=0.,6 .2970107,0.,1.4314351,0.,-2.8098281,0.,0.,2.3427077,0.\Quadrupole=0.77 72833,-0.4000026,-0.3772808,0.,-1.7247047,0.\PG=C02 [X(H2O2)]\NImag=0\ \0.56406790,0.25559167,0.15032625,-0.08446602,-0.02945164,0.75661246,- 0.10384845,-0.00189872,-0.02254508,0.56406790,0.00189872,-0.02494373,- 0.02774660,-0.25559167,0.15032625,-0.02254508,0.02774660,-0.63909371,- 0.08446602,0.02945164,0.75661246,-0.47178066,-0.24616195,0.12476228,0. 01156121,0.00753100,-0.01775117,0.46095532,-0.24984002,-0.12874434,0.0 5788775,0.00765037,0.00336181,0.00068951,0.24041030,0.12644484,0.04277 507,0.02544686,-0.08521947,0.06423603,0.02374182,-0.03229929,-0.106705 75,-0.05388297,0.12654160,0.01156121,-0.00753100,-0.01775117,-0.471780 66,0.24616195,0.12476228,-0.00073587,0.00177935,-0.00030536,0.46095532 ,-0.00765037,0.00336181,-0.00068951,0.24984002,-0.12874434,-0.05788775 ,-0.00177935,-0.00106231,0.00469429,-0.24041030,0.12644484,0.06423603, -0.02374182,-0.03229929,0.04277507,-0.02544686,-0.08521947,-0.00030536 ,-0.00469429,-0.00902284,-0.10670575,0.05388297,0.12654160\\0.00000051 ,-0.00000074,0.00000012,-0.00000051,-0.00000074,-0.00000012,-0.0000003 7,0.00000074,0.,0.00000037,0.00000074,0.\\\@ The archive entry for this job was punched. Spring appears, and we are once more children. -- Anonymous Normal termination of Gaussian 16 at Sat Oct 24 12:55:19 2026.