Entering Gaussian System, Link 0=g16 Initial command: /opt/g16/l1.exe "/home/nora/SU/G16/P5-ts/Gau-277480.inp" -scrdir="/home/nora/SU/G16/P5-ts/" Entering Link 1 = /opt/g16/l1.exe PID= 277482. Copyright (c) 1988-2017, 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 B.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, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 15-Jul-2026 ****************************************** %chk=sn2_ts.chk %nprocshared=25 Will use up to 25 processors via shared memory. %mem=100GB ----------------------------------------------- #P B3LYP/def2TZVP Freq Geom=AllCheck Guess=Read ----------------------------------------------- 1/10=4,29=7,30=1,38=1/1,3; 2/12=2,40=1/2; 3/5=44,7=101,11=2,14=-4,25=1,30=1,71=2,74=-5,116=-2,140=1/1,2,3; 4/5=1/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Leave Link 1 at Wed Jul 15 13:18:02 2026, MaxMem= 13421772800 cpu: 0.6 elap: 0.0 (Enter /opt/g16/l101.exe) Structure from the checkpoint file: "sn2_ts.chk" --------------------------- SN2 transition state search --------------------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). H,0,-1.7086888633,-1.2551312953,0.6877551874 H,0,-1.7086672925,-0.6237330209,-1.0521867738 H,0,-1.7104075978,0.56706949,0.3644820584 C,0,-1.7636544398,-0.437428381,-0.0000487734 Cl,0,0.6849909565,-0.4361091182,0.0003543595 Br,0,-4.1866227632,-0.4380576747,-0.0003460581 Recover connectivity data from disk. ITRead= 0 0 0 0 0 0 MicOpt= -1 -1 -1 -1 -1 -1 NAtoms= 6 NQM= 6 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 5 6 IAtWgt= 1 1 1 12 35 79 AtmWgt= 1.0078250 1.0078250 1.0078250 12.0000000 34.9688527 78.9183361 NucSpn= 1 1 1 0 3 3 AtZEff= 1.0000000 1.0000000 1.0000000 3.6000000 14.2400000 24.5000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 -8.1650000 31.3000000 NMagM= 2.7928460 2.7928460 2.7928460 0.0000000 0.8218740 2.1063990 AtZNuc= 1.0000000 1.0000000 1.0000000 6.0000000 17.0000000 35.0000000 Leave Link 101 at Wed Jul 15 13:18:02 2026, MaxMem= 13421772800 cpu: 16.3 elap: 0.7 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0699 calculate D2E/DX2 analytically ! ! R2 R(2,4) 1.0699 calculate D2E/DX2 analytically ! ! R3 R(3,4) 1.0699 calculate D2E/DX2 analytically ! ! R4 R(4,5) 2.4486 calculate D2E/DX2 analytically ! ! R5 R(4,6) 2.423 calculate D2E/DX2 analytically ! ! A1 A(1,4,2) 119.7654 calculate D2E/DX2 analytically ! ! A2 A(1,4,3) 119.7323 calculate D2E/DX2 analytically ! ! A3 A(1,4,5) 87.0728 calculate D2E/DX2 analytically ! ! A4 A(1,4,6) 92.9379 calculate D2E/DX2 analytically ! ! A5 A(2,4,3) 119.7337 calculate D2E/DX2 analytically ! ! A6 A(2,4,5) 87.0687 calculate D2E/DX2 analytically ! ! A7 A(2,4,6) 92.9364 calculate D2E/DX2 analytically ! ! A8 A(3,4,5) 87.1151 calculate D2E/DX2 analytically ! ! A9 A(3,4,6) 92.869 calculate D2E/DX2 analytically ! ! A10 L(5,4,6,1,-1) 180.0107 calculate D2E/DX2 analytically ! ! A11 L(5,4,6,1,-2) 179.9879 calculate D2E/DX2 analytically ! ! D1 D(1,4,3,2) 169.9365 calculate D2E/DX2 analytically ! ! D2 D(1,4,5,2) 120.0243 calculate D2E/DX2 analytically ! ! D3 D(1,4,6,2) -120.0257 calculate D2E/DX2 analytically ! ! D4 D(1,4,5,3) -119.987 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,3) 119.9865 calculate D2E/DX2 analytically ! ! D6 D(2,4,5,3) 119.9887 calculate D2E/DX2 analytically ! ! D7 D(2,4,6,3) -119.9878 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 at Wed Jul 15 13:18:02 2026, MaxMem= 13421772800 cpu: 0.2 elap: 0.0 (Enter /opt/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.708689 -1.255131 0.687755 2 1 0 -1.708667 -0.623733 -1.052187 3 1 0 -1.710408 0.567069 0.364482 4 6 0 -1.763654 -0.437428 -0.000049 5 17 0 0.684991 -0.436109 0.000354 6 35 0 -4.186623 -0.438058 -0.000346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.850962 0.000000 3 H 1.850655 1.850666 0.000000 4 C 1.069922 1.069919 1.069922 0.000000 5 Cl 2.621645 2.621573 2.622383 2.448646 0.000000 6 Br 2.698379 2.698353 2.697225 2.422968 4.871614 6 6 Br 0.000000 Stoichiometry CH3BrCl(1-) Framework group C1[X(CH3BrCl)] Deg. of freedom 12 Full point group C1 NOp 1 RotChk: IX=0 Diff= 2.15D-11 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.759887 -0.917261 -0.548435 2 1 0 0.759909 0.933485 -0.520130 3 1 0 0.758832 -0.016406 1.068161 4 6 0 0.705143 -0.000052 -0.000288 5 17 0 3.153789 0.000014 0.000076 6 35 0 -1.717826 0.000007 0.000024 --------------------------------------------------------------------- Rotational constants (GHZ): 146.3966863 0.8587643 0.8587632 Leave Link 202 at Wed Jul 15 13:18:02 2026, MaxMem= 13421772800 cpu: 0.0 elap: 0.0 (Enter /opt/g16/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 151 symmetry adapted cartesian basis functions of A symmetry. There are 134 symmetry adapted basis functions of A symmetry. 134 basis functions, 258 primitive gaussians, 151 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 173.1873574739 Hartrees. 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= 4 NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Wed Jul 15 13:18:02 2026, MaxMem= 13421772800 cpu: 1.2 elap: 0.0 (Enter /opt/g16/l302.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. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1378 NPrTT= 5593 LenC2= 1322 LenP2D= 4256. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 134 RedAO= T EigKep= 1.43D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 150 150 150 150 150 MxSgAt= 6 MxSgA2= 6. Leave Link 302 at Wed Jul 15 13:18:03 2026, MaxMem= 13421772800 cpu: 3.7 elap: 0.1 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 15 13:18:03 2026, MaxMem= 13421772800 cpu: 0.8 elap: 0.0 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "sn2_ts.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 at Wed Jul 15 13:18:03 2026, MaxMem= 13421772800 cpu: 2.6 elap: 0.1 (Enter /opt/g16/l502.exe) Keep R1 ints in memory in canonical form, NReq=65322772. 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= 9045 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= 13421772800 LenX= 13380811432 LenY= 13380788190 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. Cycle 1 Pass 1 IDiag 1: E= -3074.41892855868 DIIS: error= 1.42D-08 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3074.41892855868 IErMin= 1 ErrMin= 1.42D-08 ErrMax= 1.42D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-14 BMatP= 2.93D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=4.06D-09 MaxDP=1.24D-07 OVMax= 2.76D-07 SCF Done: E(RB3LYP) = -3074.41892856 A.U. after 1 cycles NFock= 1 Conv=0.41D-08 -V/T= 2.0015 KE= 3.069804062723D+03 PE=-7.699339532587D+03 EE= 1.381929183832D+03 Leave Link 502 at Wed Jul 15 13:18:04 2026, MaxMem= 13421772800 cpu: 20.1 elap: 0.8 (Enter /opt/g16/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 134 NBasis= 134 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 134 NOA= 31 NOB= 31 NVA= 103 NVB= 103 Leave Link 801 at Wed Jul 15 13:18:04 2026, MaxMem= 13421772800 cpu: 0.8 elap: 0.0 (Enter /opt/g16/l1101.exe) Using compressed storage, NAtomX= 6. Will process 7 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1378 NPrTT= 5593 LenC2= 1322 LenP2D= 4256. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 1101 at Wed Jul 15 13:18:04 2026, MaxMem= 13421772800 cpu: 3.6 elap: 0.1 (Enter /opt/g16/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Jul 15 13:18:04 2026, MaxMem= 13421772800 cpu: 0.8 elap: 0.0 (Enter /opt/g16/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 6. Integral derivatives from FoFJK, PRISM(SPDF). Do as many integral derivatives as possible in FoFJK. G2DrvN: MDV= 13421772172. G2DrvN: will do 7 centers at a time, making 1 passes. 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= 1 NMtDS0= 0 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 at Wed Jul 15 13:18:06 2026, MaxMem= 13421772800 cpu: 55.1 elap: 2.2 (Enter /opt/g16/l1002.exe) Minotr: Closed shell wavefunction. IDoAtm=111111 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. 1761 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=65240825. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 13421772800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 18 vectors produced by pass 0 Test12= 1.52D-14 4.76D-09 XBig12= 2.39D+02 1.48D+01. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 1.52D-14 4.76D-09 XBig12= 3.99D+01 2.21D+00. 18 vectors produced by pass 2 Test12= 1.52D-14 4.76D-09 XBig12= 2.15D+00 4.05D-01. 18 vectors produced by pass 3 Test12= 1.52D-14 4.76D-09 XBig12= 4.74D-02 4.41D-02. 18 vectors produced by pass 4 Test12= 1.52D-14 4.76D-09 XBig12= 1.08D-03 1.15D-02. 17 vectors produced by pass 5 Test12= 1.52D-14 4.76D-09 XBig12= 5.60D-06 7.26D-04. 7 vectors produced by pass 6 Test12= 1.52D-14 4.76D-09 XBig12= 7.76D-09 2.19D-05. 1 vectors produced by pass 7 Test12= 1.52D-14 4.76D-09 XBig12= 1.05D-11 7.27D-07. 1 vectors produced by pass 8 Test12= 1.52D-14 4.76D-09 XBig12= 3.02D-14 5.19D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 116 with 21 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 70.77 Bohr**3. 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 at Wed Jul 15 13:18:10 2026, MaxMem= 13421772800 cpu: 81.9 elap: 3.4 (Enter /opt/g16/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.64243-101.26765 -62.29090 -56.10579 -56.10408 Alpha occ. eigenvalues -- -56.10408 -10.08075 -9.19952 -8.48173 -6.95753 Alpha occ. eigenvalues -- -6.95430 -6.95430 -6.30740 -6.30214 -6.30214 Alpha occ. eigenvalues -- -2.42248 -2.42107 -2.42106 -2.41688 -2.41688 Alpha occ. eigenvalues -- -0.58829 -0.55343 -0.51267 -0.29829 -0.29823 Alpha occ. eigenvalues -- -0.16488 -0.10343 -0.10342 -0.08972 -0.08972 Alpha occ. eigenvalues -- -0.08218 Alpha virt. eigenvalues -- 0.11031 0.19343 0.25557 0.25557 0.34073 Alpha virt. eigenvalues -- 0.34666 0.34668 0.41805 0.42071 0.42072 Alpha virt. eigenvalues -- 0.47561 0.47562 0.49215 0.50164 0.50166 Alpha virt. eigenvalues -- 0.55127 0.56422 0.56422 0.58480 0.61390 Alpha virt. eigenvalues -- 0.61397 0.63826 0.66783 0.66784 0.67368 Alpha virt. eigenvalues -- 0.67368 0.69844 0.92438 0.92441 0.92998 Alpha virt. eigenvalues -- 1.10600 1.10608 1.11865 1.25279 1.49562 Alpha virt. eigenvalues -- 1.52497 1.52497 1.53815 1.53822 1.59593 Alpha virt. eigenvalues -- 1.60407 1.60411 1.60453 1.61614 1.71080 Alpha virt. eigenvalues -- 1.71081 1.72530 1.72574 1.77347 1.77349 Alpha virt. eigenvalues -- 1.78639 1.81664 1.81669 1.95249 1.95257 Alpha virt. eigenvalues -- 1.96554 1.98499 1.98502 2.08716 2.08747 Alpha virt. eigenvalues -- 2.12174 2.18014 2.20191 2.20207 2.30753 Alpha virt. eigenvalues -- 2.30754 2.32171 2.32267 2.40808 2.40811 Alpha virt. eigenvalues -- 2.43855 2.43855 2.45097 2.48094 2.59115 Alpha virt. eigenvalues -- 2.59117 2.76241 2.80465 2.80476 2.92630 Alpha virt. eigenvalues -- 3.21410 3.21418 3.34681 3.34698 3.37409 Alpha virt. eigenvalues -- 3.43727 3.43739 3.75949 3.97849 4.17974 Alpha virt. eigenvalues -- 4.17980 4.21468 4.21471 4.29725 4.29767 Alpha virt. eigenvalues -- 4.41466 4.83762 7.56199 10.91122 10.91123 Alpha virt. eigenvalues -- 11.01940 22.24172 24.70919 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.511471 -0.023034 -0.023060 0.410832 -0.004292 -0.015613 2 H -0.023034 0.511458 -0.023057 0.410839 -0.004294 -0.015617 3 H -0.023060 -0.023057 0.511506 0.410847 -0.004297 -0.015636 4 C 0.410832 0.410839 0.410847 4.831486 0.031969 0.040063 5 Cl -0.004292 -0.004294 -0.004297 0.031969 17.652665 0.009843 6 Br -0.015613 -0.015617 -0.015636 0.040063 0.009843 35.610427 Mulliken charges: 1 1 H 0.143697 2 H 0.143704 3 H 0.143696 4 C -0.136038 5 Cl -0.681594 6 Br -0.613466 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 4 C 0.295060 5 Cl -0.681594 6 Br -0.613466 APT charges: 1 1 H -0.020569 2 H -0.020573 3 H -0.020673 4 C 1.087237 5 Cl -1.043529 6 Br -0.981893 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 4 C 1.025422 5 Cl -1.043529 6 Br -0.981893 Electronic spatial extent (au): = 1127.8223 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.1714 Y= -0.0001 Z= -0.0004 Tot= 4.1714 Quadrupole moment (field-independent basis, Debye-Ang): XX= -84.5351 YY= -42.5375 ZZ= -42.5388 XY= -0.0001 XZ= -0.0024 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.9980 YY= 13.9997 ZZ= 13.9983 XY= -0.0001 XZ= -0.0024 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -139.0621 YYY= 0.0471 ZZZ= 1.0260 XYY= -15.2047 XXY= -0.0001 XXZ= -0.0025 XZZ= -15.2071 YZZ= -0.0471 YYZ= -1.0259 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1662.2418 YYYY= -61.4830 ZZZZ= -61.4839 XXXY= -0.0011 XXXZ= -0.0145 YYYX= 0.0347 YYYZ= 0.0002 ZZZX= 0.7621 ZZZY= -0.0001 XXYY= -235.9794 XXZZ= -235.9824 YYZZ= -20.4943 XXYZ= 0.0000 YYXZ= -0.7682 ZZXY= -0.0354 N-N= 1.731873574739D+02 E-N=-7.699339522531D+03 KE= 3.069804062723D+03 Exact polarizability: 134.218 0.000 39.049 -0.002 -0.000 39.047 Approx polarizability: 212.459 0.000 60.780 -0.003 -0.000 60.778 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Jul 15 13:18:10 2026, MaxMem= 13421772800 cpu: 2.7 elap: 0.1 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral second derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1378 NPrTT= 5593 LenC2= 1322 LenP2D= 4256. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Wed Jul 15 13:18:10 2026, MaxMem= 13421772800 cpu: 5.0 elap: 0.2 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 15 13:18:10 2026, MaxMem= 13421772800 cpu: 0.7 elap: 0.0 (Enter /opt/g16/l703.exe) 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 at Wed Jul 15 13:18:15 2026, MaxMem= 13421772800 cpu: 123.4 elap: 4.9 (Enter /opt/g16/l716.exe) Dipole =-1.64113721D+00-4.75071220D-05-1.64121792D-04 Polarizability= 1.34218262D+02 2.90163030D-05 3.90489554D+01 -1.80008537D-03-3.59844867D-05 3.90465600D+01 Full mass-weighted force constant matrix: Low frequencies --- -304.5943 -9.2220 -0.0147 -0.0136 0.0103 3.2737 Low frequencies --- 3.8760 170.3495 173.0309 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 277.3223250 7.9251516 7.9331852 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 -- -304.5943 170.3495 173.0307 Red. masses -- 12.4670 38.2807 4.1789 Frc consts -- 0.6815 0.6545 0.0737 IR Inten -- 935.5921 2.6789 8.7511 Atom AN X Y Z X Y Z X Y Z 1 1 0.12 -0.03 -0.02 0.18 -0.01 0.02 0.03 0.12 0.48 2 1 0.12 0.03 -0.02 0.18 0.00 0.02 0.01 0.12 0.48 3 1 0.12 -0.00 0.03 0.17 -0.01 0.03 -0.04 0.12 0.49 4 6 0.96 0.00 -0.00 0.19 -0.01 0.02 -0.00 0.11 0.48 5 17 -0.16 -0.00 0.00 0.84 0.00 -0.01 -0.00 -0.02 -0.10 6 35 -0.08 0.00 0.00 -0.41 0.00 -0.00 0.00 -0.01 -0.05 4 5 6 A A A Frequencies -- 173.1475 865.2271 865.2999 Red. masses -- 4.1781 1.0135 1.0135 Frc consts -- 0.0738 0.4470 0.4471 IR Inten -- 8.7529 0.1362 0.1366 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.48 -0.11 -0.65 -0.01 -0.03 -0.49 -0.03 0.02 2 1 -0.04 0.49 -0.12 -0.10 -0.01 -0.03 0.81 -0.02 0.01 3 1 0.01 0.49 -0.12 0.75 -0.01 -0.02 -0.32 -0.03 0.01 4 6 0.00 0.48 -0.11 0.00 0.01 0.02 0.00 0.02 -0.01 5 17 0.00 -0.10 0.02 0.00 0.00 0.01 -0.00 0.01 -0.00 6 35 -0.00 -0.05 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 7 8 9 A A A Frequencies -- 994.8306 1408.9365 1409.1088 Red. masses -- 1.0369 1.1021 1.1020 Frc consts -- 0.6046 1.2889 1.2892 IR Inten -- 127.2251 4.0288 4.0148 Atom AN X Y Z X Y Z X Y Z 1 1 0.58 0.02 0.01 -0.02 -0.39 0.57 -0.04 0.15 -0.39 2 1 0.58 -0.02 0.01 -0.02 0.38 0.60 0.04 0.13 0.38 3 1 0.58 0.00 -0.03 0.05 0.01 -0.08 -0.00 0.81 0.01 4 6 -0.03 0.00 -0.00 0.00 0.00 -0.09 -0.00 -0.09 -0.00 5 17 -0.02 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 6 35 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 10 11 12 A A A Frequencies -- 3202.4330 3394.0552 3394.2503 Red. masses -- 1.0082 1.1224 1.1225 Frc consts -- 6.0921 7.6180 7.6191 IR Inten -- 0.0923 3.4291 3.4440 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 -0.50 -0.30 -0.02 0.41 0.23 -0.03 0.56 0.35 2 1 0.02 0.50 -0.28 -0.02 -0.30 0.15 0.04 0.64 -0.36 3 1 0.02 -0.01 0.58 0.04 -0.01 0.81 -0.00 -0.01 -0.08 4 6 -0.01 0.00 -0.00 0.00 -0.01 -0.10 -0.00 -0.10 0.01 5 17 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 6 35 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 35 and mass 78.91834 Molecular mass: 128.91066 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 12.327752101.556012101.55869 X 1.00000 -0.00000 -0.00000 Y 0.00000 1.00000 -0.00015 Z 0.00000 0.00015 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 7.02593 0.04121 0.04121 Rotational constants (GHZ): 146.39669 0.85876 0.85876 1 imaginary frequencies ignored. Zero-point vibrational energy 96004.3 (Joules/Mol) 22.94558 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 245.09 248.95 249.12 1244.87 1244.97 (Kelvin) 1431.34 2027.15 2027.39 4607.59 4883.29 4883.57 Zero-point correction= 0.036566 (Hartree/Particle) Thermal correction to Energy= 0.041391 Thermal correction to Enthalpy= 0.042335 Thermal correction to Gibbs Free Energy= 0.007335 Sum of electronic and zero-point Energies= -3074.382362 Sum of electronic and thermal Energies= -3074.377538 Sum of electronic and thermal Enthalpies= -3074.376594 Sum of electronic and thermal Free Energies= -3074.411593 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 25.973 13.278 73.662 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.475 Rotational 0.889 2.981 25.502 Vibrational 24.196 7.317 7.686 Vibration 1 0.625 1.879 2.432 Vibration 2 0.627 1.876 2.402 Vibration 3 0.627 1.876 2.401 Q Log10(Q) Ln(Q) Total Bot 0.422602D-03 -3.374068 -7.769079 Total V=0 0.278716D+14 13.445162 30.958630 Vib (Bot) 0.879460D-16 -16.055784 -36.969809 Vib (Bot) 1 0.118288D+01 0.072940 0.167951 Vib (Bot) 2 0.116352D+01 0.065774 0.151451 Vib (Bot) 3 0.116269D+01 0.065464 0.150737 Vib (V=0) 0.580024D+01 0.763446 1.757900 Vib (V=0) 1 0.178421D+01 0.251447 0.578977 Vib (V=0) 2 0.176641D+01 0.247090 0.568946 Vib (V=0) 3 0.176564D+01 0.246903 0.568515 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.575290D+08 7.759887 17.867800 Rotational 0.835273D+05 4.921829 11.332929 SN2 transition state search IR Spectrum 3 3 1 3 2 4 9 8 11 9 0 0 9 6 77 4 2 9 5 5 30 X X 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 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000002268 -0.000020242 -0.000013249 2 1 0.000001471 -0.000023463 -0.000003633 3 1 0.000058279 0.000010174 0.000002844 4 6 -0.000075408 0.000056066 0.000020874 5 17 -0.000071049 0.000000981 0.000001081 6 35 0.000084439 -0.000023516 -0.000007918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084439 RMS 0.000038532 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.320654D-01 2 -0.129068D-01 0.247334D+00 3 0.108326D-01 -0.169898D+00 0.188228D+00 4 0.259026D-02 -0.200932D-03 -0.171045D-02 0.320697D-01 5 -0.125151D-02 0.772928D-02 0.209005D-01 -0.295478D-02 0.558241D-01 6 0.118391D-02 -0.633825D-02 -0.969247D-02 -0.165962D-01 0.592317D-01 7 0.259690D-02 0.164166D-02 0.491899D-03 0.259582D-02 0.157493D-02 8 -0.135465D-02 -0.116621D-01 -0.971762D-02 -0.393142D-03 0.965167D-03 9 0.100736D-02 0.175375D-01 0.968190D-02 -0.164190D-02 -0.248223D-01 10 -0.925252D-02 0.123340D-01 -0.103212D-01 -0.924878D-02 0.284374D-02 11 0.139036D-01 -0.246391D+00 0.161469D+00 0.318966D-02 -0.643983D-01 12 -0.116604D-01 0.161453D+00 -0.190241D+00 0.178696D-01 -0.562735D-01 13 -0.129209D-01 0.130706D-02 -0.111195D-02 -0.129248D-01 0.291056D-03 14 -0.397394D-02 0.125339D-02 -0.123425D-02 -0.910362D-03 -0.138910D-03 15 0.333419D-02 -0.122867D-02 0.817351D-03 -0.510809D-02 0.430199D-03 16 -0.150792D-01 -0.217500D-02 0.181907D-02 -0.150823D-01 -0.503433D-03 17 0.558326D-02 0.173673D-02 -0.151925D-02 0.126955D-02 0.186519D-04 18 -0.469767D-02 -0.152539D-02 0.120673D-02 0.718703D-02 0.533454D-03 6 7 8 9 10 6 0.379753D+00 7 0.675684D-03 0.320259D-01 8 0.243112D-02 0.153151D-01 0.350116D+00 9 -0.294381D-02 0.555766D-02 0.110608D+00 0.854673D-01 10 0.158361D-01 -0.920095D-02 -0.145836D-01 -0.529259D-02 -0.296154D-01 11 -0.562888D-01 -0.165185D-01 -0.344086D+00 -0.105113D+00 -0.603222D-03 12 -0.372239D+00 -0.599436D-02 -0.105112D+00 -0.925832D-01 -0.225239D-03 13 0.168918D-02 -0.129019D-01 -0.163758D-02 -0.593173D-03 0.292379D-01 14 0.436140D-03 0.485997D-02 0.200244D-02 0.801667D-03 0.671126D-05 15 0.220436D-02 0.176473D-02 0.801950D-03 0.788070D-04 0.000000D+00 16 -0.278863D-02 -0.151157D-01 0.265383D-02 0.962645D-03 0.280797D-01 17 0.528134D-03 -0.687314D-02 0.266456D-02 0.987969D-03 0.235911D-05 18 0.291817D-02 -0.249562D-02 0.988344D-03 0.298990D-03 0.338534D-05 11 12 13 14 15 11 0.677648D+00 12 -0.685213D-04 0.677840D+00 13 0.175194D-04 0.573765D-05 0.300776D-01 14 -0.990347D-02 0.000000D+00 0.259006D-04 0.505068D-02 15 0.000000D+00 -0.990445D-02 0.120053D-04 -0.370769D-05 0.506811D-02 16 0.109699D-04 0.465896D-05 -0.205679D-01 -0.827261D-05 -0.240201D-05 17 -0.128687D-01 0.000000D+00 -0.394947D-05 0.173586D-02 0.000000D+00 18 0.000000D+00 -0.128715D-01 -0.179184D-05 0.000000D+00 0.173582D-02 16 17 18 16 0.377654D-01 17 0.219156D-04 0.671286D-02 18 0.466254D-05 0.261217D-05 0.671176D-02 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Force constants in internal coordinates: 1 2 3 4 5 1 0.391014D+00 2 -0.375992D-04 0.391028D+00 3 -0.308651D-04 -0.311597D-04 0.390988D+00 4 -0.237834D-02 -0.237671D-02 -0.238018D-02 0.300777D-01 5 -0.205667D-02 -0.205433D-02 -0.206810D-02 0.205680D-01 0.377654D-01 6 0.173822D-02 0.173828D-02 -0.337179D-02 0.433190D-03 -0.512972D-03 7 0.178397D-02 -0.334724D-02 0.179972D-02 0.929105D-03 -0.110433D-02 8 -0.267247D-02 0.182873D-02 0.193414D-02 0.434802D-02 -0.514683D-02 9 -0.412563D-02 0.156074D-02 0.147687D-02 -0.434063D-02 0.513499D-02 10 -0.334727D-02 0.178392D-02 0.179981D-02 0.929644D-03 -0.110494D-02 11 0.183216D-02 -0.266312D-02 0.192810D-02 0.435572D-02 -0.514607D-02 12 0.156443D-02 -0.411642D-02 0.147185D-02 -0.434105D-02 0.514275D-02 13 0.183845D-02 0.183310D-02 -0.256696D-02 0.435909D-02 -0.522248D-02 14 0.156374D-02 0.155807D-02 -0.424575D-02 -0.438108D-02 0.523754D-02 15 -0.679810D-02 0.338947D-02 0.341101D-02 0.739367D-05 -0.118352D-04 16 0.531551D-05 0.587861D-02 -0.590492D-02 -0.210999D-04 0.105107D-04 17 0.131096D-02 0.131127D-02 0.113535D-02 0.149116D-01 -0.177111D-01 18 0.182190D-02 0.182126D-02 -0.373188D-02 -0.336323D-03 0.397036D-03 19 -0.151966D-02 -0.152013D-02 0.312732D-02 0.336461D-03 -0.398173D-03 20 -0.186548D-02 0.368632D-02 -0.186556D-02 -0.168506D-03 0.198510D-03 21 0.157011D-02 -0.309051D-02 0.156379D-02 0.167891D-03 -0.199016D-03 22 -0.368739D-02 0.186506D-02 0.186632D-02 0.167817D-03 -0.198526D-03 23 0.308977D-02 -0.157037D-02 -0.156353D-02 -0.168571D-03 0.199157D-03 6 7 8 9 10 6 0.690577D-02 7 -0.345118D-02 0.703545D-02 8 0.752083D-03 0.110518D-02 0.241684D-01 9 -0.917207D-03 -0.126115D-02 -0.141744D-01 0.302818D-01 10 -0.345114D-02 -0.339015D-02 -0.112345D-02 0.144650D-02 0.703549D-02 11 0.752647D-03 -0.112368D-02 -0.100360D-01 0.503059D-02 0.110504D-02 12 -0.915875D-03 0.144599D-02 0.502987D-02 -0.130964D-01 -0.126224D-02 13 -0.148228D-02 0.112329D-02 -0.995364D-02 0.497454D-02 0.112403D-02 14 0.180913D-02 -0.128917D-02 0.496414D-02 -0.130190D-01 -0.128882D-02 15 -0.165124D-03 -0.155963D-03 0.999395D-02 0.161074D-01 0.323048D-03 16 0.282238D-03 -0.281424D-03 0.653379D-05 0.663237D-05 -0.408722D-05 17 0.722855D-03 0.909217D-03 0.483649D-02 -0.484052D-02 0.909667D-03 18 0.680844D-02 -0.346762D-02 -0.497828D-03 -0.110807D-03 -0.346750D-02 19 -0.677908D-02 0.345286D-02 0.569057D-04 -0.605683D-03 0.345292D-02 20 0.340425D-02 -0.687571D-02 0.131336D-03 0.463037D-03 0.340810D-02 21 -0.338960D-02 0.684755D-02 0.308640D-03 0.233376D-03 -0.339465D-02 22 -0.340420D-02 -0.340809D-02 0.629163D-03 0.573844D-03 0.687561D-02 23 0.338948D-02 0.339470D-02 0.251735D-03 0.839059D-03 -0.684756D-02 11 12 13 14 15 11 0.241641D-01 12 -0.141889D-01 0.302698D-01 13 -0.994875D-02 0.498838D-02 0.242703D-01 14 0.497701D-02 -0.130061D-01 -0.143270D-01 0.304170D-01 15 -0.500543D-02 -0.806650D-02 -0.497910D-02 -0.805491D-02 0.261013D-01 16 -0.863983D-02 -0.139297D-01 0.861803D-02 0.139470D-01 0.131662D-04 17 0.483783D-02 -0.484213D-02 0.481236D-02 -0.480400D-02 -0.402777D-05 18 -0.495485D-03 -0.108910D-03 0.274750D-03 0.937089D-03 -0.608634D-03 19 0.578472D-04 -0.606604D-03 0.604225D-03 0.495372D-03 -0.548777D-03 20 -0.627230D-03 -0.572809D-03 0.136724D-03 0.468648D-03 0.594373D-03 21 -0.250562D-03 -0.838951D-03 0.300971D-03 0.247283D-03 0.542016D-03 22 -0.131745D-03 -0.463899D-03 -0.138025D-03 -0.468441D-03 0.120301D-02 23 -0.308410D-03 -0.232347D-03 -0.303255D-03 -0.248089D-03 0.109079D-02 16 17 18 19 20 16 0.260941D-01 17 0.739466D-05 0.165614D-01 18 0.104907D-02 -0.131206D-03 0.693211D-02 19 0.954343D-03 0.134274D-03 -0.682469D-02 0.692249D-02 20 0.104283D-02 -0.657431D-04 0.346600D-02 -0.341237D-02 0.693461D-02 21 0.947434D-03 0.668850D-04 -0.341248D-02 0.346126D-02 -0.682916D-02 22 -0.623780D-05 0.654627D-04 -0.346611D-02 0.341232D-02 0.346861D-02 23 -0.690942D-05 -0.673888D-04 0.341221D-02 -0.346123D-02 -0.341679D-02 21 22 23 21 0.692490D-02 22 -0.341668D-02 0.693472D-02 23 0.346363D-02 -0.682900D-02 0.692486D-02 Leave Link 716 at Wed Jul 15 13:18:15 2026, MaxMem= 13421772800 cpu: 0.8 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Red2BG is reusing G-inverse. Internal Forces: Max 0.000084431 RMS 0.000029349 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. ITU= 0 Eigenvalues --- -0.00983 0.03045 0.03056 0.04233 0.04242 Eigenvalues --- 0.04618 0.05665 0.06135 0.06136 0.39105 Eigenvalues --- 0.39160 0.39163 Eigenvalue 1 is -9.83D-03 should be greater than 0.000000 Eigenvector: R4 R5 D1 A9 A6 1 -0.56525 0.53280 0.51115 -0.14918 0.14910 A3 A7 A4 A8 A5 1 0.14905 -0.14894 -0.14890 0.14888 0.02752 Angle between quadratic step and forces= 34.16 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00061552 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000015 ITry= 1 IFail=0 DXMaxC= 1.68D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02186 0.00001 0.00000 0.00001 0.00001 2.02187 R2 2.02185 0.00001 0.00000 0.00001 0.00001 2.02187 R3 2.02186 0.00001 0.00000 0.00003 0.00003 2.02189 R4 4.62727 -0.00007 0.00000 -0.00035 -0.00035 4.62692 R5 4.57875 -0.00008 0.00000 -0.00250 -0.00250 4.57625 A1 2.09030 -0.00001 0.00000 -0.00039 -0.00039 2.08991 A2 2.08972 0.00000 0.00000 0.00009 0.00009 2.08981 A3 1.51971 0.00000 0.00000 -0.00030 -0.00030 1.51940 A4 1.62207 -0.00002 0.00000 -0.00000 -0.00000 1.62207 A5 2.08975 0.00000 0.00000 0.00007 0.00007 2.08982 A6 1.51964 0.00001 0.00000 -0.00025 -0.00025 1.51939 A7 1.62205 -0.00002 0.00000 0.00001 0.00001 1.62206 A8 1.52045 -0.00003 0.00000 -0.00080 -0.00080 1.51965 A9 1.62087 0.00006 0.00000 0.00135 0.00135 1.62222 A10 3.14178 -0.00002 0.00000 -0.00031 -0.00031 3.14147 A11 3.14138 0.00003 0.00000 0.00046 0.00046 3.14184 D1 2.96595 -0.00002 0.00000 -0.00158 -0.00158 2.96437 D2 2.09482 -0.00001 0.00000 -0.00035 -0.00035 2.09447 D3 -2.09484 0.00001 0.00000 0.00040 0.00040 -2.09445 D4 -2.09417 -0.00001 0.00000 -0.00018 -0.00018 -2.09435 D5 2.09416 0.00001 0.00000 0.00021 0.00021 2.09437 D6 2.09420 0.00000 0.00000 0.00016 0.00016 2.09436 D7 -2.09418 -0.00001 0.00000 -0.00019 -0.00019 -2.09437 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.001683 0.001800 YES RMS Displacement 0.000615 0.001200 YES Predicted change in Energy=-2.589366D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0699 -DE/DX = 0.0 ! ! R2 R(2,4) 1.0699 -DE/DX = 0.0 ! ! R3 R(3,4) 1.0699 -DE/DX = 0.0 ! ! R4 R(4,5) 2.4486 -DE/DX = -0.0001 ! ! R5 R(4,6) 2.423 -DE/DX = -0.0001 ! ! A1 A(1,4,2) 119.7654 -DE/DX = 0.0 ! ! A2 A(1,4,3) 119.7323 -DE/DX = 0.0 ! ! A3 A(1,4,5) 87.0728 -DE/DX = 0.0 ! ! A4 A(1,4,6) 92.9379 -DE/DX = 0.0 ! ! A5 A(2,4,3) 119.7337 -DE/DX = 0.0 ! ! A6 A(2,4,5) 87.0687 -DE/DX = 0.0 ! ! A7 A(2,4,6) 92.9364 -DE/DX = 0.0 ! ! A8 A(3,4,5) 87.1151 -DE/DX = 0.0 ! ! A9 A(3,4,6) 92.869 -DE/DX = 0.0001 ! ! A10 L(5,4,6,1,-1) 180.0107 -DE/DX = 0.0 ! ! A11 L(5,4,6,1,-2) 179.9879 -DE/DX = 0.0 ! ! D1 D(1,4,3,2) 169.9365 -DE/DX = 0.0 ! ! D2 D(1,4,5,2) 120.0243 -DE/DX = 0.0 ! ! D3 D(1,4,6,2) -120.0257 -DE/DX = 0.0 ! ! D4 D(1,4,5,3) -119.987 -DE/DX = 0.0 ! ! D5 D(1,4,6,3) 119.9865 -DE/DX = 0.0 ! ! D6 D(2,4,5,3) 119.9887 -DE/DX = 0.0 ! ! D7 D(2,4,6,3) -119.9878 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 15 13:18:15 2026, MaxMem= 13421772800 cpu: 0.2 elap: 0.0 (Enter /opt/g16/l9999.exe) ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.164114D+01 0.417135D+01 0.139141D+02 x -0.164114D+01 -0.417135D+01 -0.139141D+02 y -0.809571D-03 -0.205773D-02 -0.686383D-02 z -0.241076D-03 -0.612753D-03 -0.204392D-02 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 0.707713D+02 0.104872D+02 0.116686D+02 aniso 0.951705D+02 0.141028D+02 0.156915D+02 xx 0.134218D+03 0.198891D+02 0.221296D+02 yx 0.353608D-01 0.523994D-02 0.583022D-02 yy 0.390468D+02 0.578614D+01 0.643795D+01 zx 0.128591D-01 0.190552D-02 0.212018D-02 zy -0.706565D-03 -0.104702D-03 -0.116497D-03 zz 0.390487D+02 0.578642D+01 0.643826D+01 ---------------------------------------------------------------------- Dipole orientation: 1 1.30131251 -2.36961962 3.22993267 1 -1.98728951 -1.17807209 3.22978632 1 0.68871649 1.07354022 3.23157169 6 0.00080443 -0.82497536 3.33323121 17 0.00088641 -0.82476491 -1.29403869 35 0.00091471 -0.82390581 7.91197781 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.164114D+01 0.417135D+01 0.139141D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.164114D+01 0.417135D+01 0.139141D+02 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 0.707713D+02 0.104872D+02 0.116686D+02 aniso 0.951705D+02 0.141028D+02 0.156915D+02 xx 0.390487D+02 0.578642D+01 0.643826D+01 yx -0.710255D-03 -0.105249D-03 -0.117105D-03 yy 0.390468D+02 0.578614D+01 0.643795D+01 zx 0.111549D-02 0.165299D-03 0.183920D-03 zy 0.115878D-01 0.171714D-02 0.191057D-02 zz 0.134218D+03 0.198891D+02 0.221296D+02 ---------------------------------------------------------------------- 1\1\GINC-DIRAC\Freq\RB3LYP\def2TZVP\C1H3Br1Cl1(1-)\NORA\15-Jul-2026\0\ \#P B3LYP/def2TZVP Freq Geom=AllCheck Guess=Read\\SN2 transition state search\\-1,1\H,-1.7086888633,-1.2551312953,0.6877551874\H,-1.70866729 25,-0.6237330209,-1.0521867738\H,-1.7104075978,0.56706949,0.3644820584 \C,-1.7636544398,-0.437428381,-0.0000487734\Cl,0.6849909565,-0.4361091 182,0.0003543595\Br,-4.1866227632,-0.4380576747,-0.0003460581\\Version =ES64L-G16RevB.01\State=1-A\HF=-3074.4189286\RMSD=4.056e-09\RMSF=3.853 e-05\ZeroPoint=0.0365661\Thermal=0.0413906\Dipole=-1.641137,-0.0008096 ,-0.0002411\DipoleDeriv=-0.1803068,0.0033186,-0.0028548,-0.0188049,0.0 585895,0.0040388,0.0155244,0.0041077,0.0600101,-0.1803307,0.0007154,0. 0043161,-0.0044725,0.0631806,-0.0013836,-0.0239829,-0.0014515,0.055431 2,-0.1804735,-0.0041643,-0.0015117,0.0224082,0.056041,-0.0026615,0.008 1271,-0.0026606,0.0624138,3.2152086,0.0011308,0.0004141,0.0016604,0.02 32631,-0.0000017,0.0006134,-0.0000032,0.0232401,-1.8619267,-0.0005048, -0.0001813,-0.0006089,-0.6343215,0.0000071,-0.0001774,0.0000067,-0.634 3392,-1.8121709,-0.0004956,-0.0001824,-0.0001825,-0.5667527,0.0000009, -0.0001047,0.0000009,-0.566756\Polar=134.2182471,0.0353608,39.0468066, 0.0128591,-0.0007066,39.0487236\Quadrupole=-20.8158164,10.4075143,10.4 083021,-0.0138475,-0.0049052,-0.0003013\PG=C01 [X(C1H3Br1Cl1)]\NImag=1 \\0.03206543,-0.01290675,0.24733351,0.01083263,-0.16989826,0.18822791, 0.00259026,-0.00020093,-0.00171045,0.03206975,-0.00125151,0.00772928,0 .02090050,-0.00295478,0.05582411,0.00118391,-0.00633825,-0.00969247,-0 .01659622,0.05923167,0.37975299,0.00259690,0.00164166,0.00049190,0.002 59582,0.00157493,0.00067568,0.03202588,-0.00135465,-0.01166214,-0.0097 1762,-0.00039314,0.00096517,0.00243112,0.01531511,0.35011634,0.0010073 6,0.01753746,0.00968190,-0.00164190,-0.02482232,-0.00294381,0.00555766 ,0.11060783,0.08546728,-0.00925252,0.01233398,-0.01032120,-0.00924878, 0.00284374,0.01583608,-0.00920095,-0.01458357,-0.00529259,-0.02961536, 0.01390360,-0.24639078,0.16146888,0.00318966,-0.06439830,-0.05628881,- 0.01651852,-0.34408636,-0.10511261,-0.00060322,0.67764757,-0.01166042, 0.16145310,-0.19024141,0.01786962,-0.05627350,-0.37223925,-0.00599436, -0.10511162,-0.09258316,-0.00022524,-0.00006852,0.67783975,-0.01292090 ,0.00130706,-0.00111195,-0.01292478,0.00029106,0.00168918,-0.01290194, -0.00163758,-0.00059317,0.02923794,0.00001752,0.00000574,0.03007764,-0 .00397394,0.00125339,-0.00123425,-0.00091036,-0.00013891,0.00043614,0. 00485997,0.00200244,0.00080167,0.00000671,-0.00990347,0.00000008,0.000 02590,0.00505068,0.00333419,-0.00122867,0.00081735,-0.00510809,0.00043 020,0.00220436,0.00176473,0.00080195,0.00007881,-0.00000043,0.00000015 ,-0.00990445,0.00001201,-0.00000371,0.00506811,-0.01507916,-0.00217500 ,0.00181907,-0.01508226,-0.00050343,-0.00278863,-0.01511571,0.00265383 ,0.00096264,0.02807967,0.00001097,0.00000466,-0.02056795,-0.00000827,- 0.00000240,0.03776541,0.00558326,0.00173673,-0.00151925,0.00126955,0.0 0001865,0.00052813,-0.00687314,0.00266456,0.00098797,0.00000236,-0.012 86866,0.00000047,-0.00000395,0.00173586,0.00000007,0.00002192,0.006712 86,-0.00469767,-0.00152539,0.00120673,0.00718703,0.00053345,0.00291817 ,-0.00249562,0.00098834,0.00029899,0.00000339,0.00000091,-0.01287148,- 0.00000179,0.00000007,0.00173582,0.00000466,0.00000261,0.00671176\\-0. 00000227,0.00002024,0.00001325,-0.00000147,0.00002346,0.00000363,-0.00 005828,-0.00001017,-0.00000284,0.00007541,-0.00005607,-0.00002087,0.00 007105,-0.00000098,-0.00000108,-0.00008444,0.00002352,0.00000792\\\@ ACTORS ARE SO FORTUNATE. THEY CAN CHOOSE WHETHER THEY WILL APPEAR IN A TRAGEDY OR IN COMEDY, WHETHER THEY WILL SUFFER OF MAKE MERRY, LAUGH OR SHED TEARS. BUT IN REAL LIFE IT IS DIFFERENT. MOST MEN AND WOMEN ARE FORCED TO PERFORM PARTS FOR WHICH THEY HAVE NO QUALIFICATIONS. THE WORLD IS A STAGE, BUT THE PLAY IS BADLY CAST. -- OSCAR WILDE Job cpu time: 0 days 0 hours 5 minutes 21.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 13.1 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Wed Jul 15 13:18:15 2026.