Entering Gaussian System, Link 0=g16 Input=CH3Cl_freq.gjf Output=CH3Cl_freq.log Initial command: /apps/gaussian/g16-c02-avx2/g16/l1.exe "/rds/general/user/jbettenc/home/teaching/Gau-560927.inp" -scrdir="/rds/general/user/jbettenc/home/teaching/" Entering Link 1 = /apps/gaussian/g16-c02-avx2/g16/l1.exe PID= 560928. Copyright (c) 1988-2021, 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. 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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.02, 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.02 7-Dec-2021 7-Sep-2025 ****************************************** %oldchk=CH3Cl_opt.chk %chk=CH3Cl_freq.chk Copying data from "CH3Cl_opt.chk" to current chk file "CH3Cl_freq.chk" IOpt= 2 FromEx=T IUOpen= 4 IOptOp= 5 NList= 0 IFRang= 0 IUIn= 4 IUOut= 2. -------------------------- # freq hf/3-21g geom=check -------------------------- 1/10=4,29=2,30=1,38=1/1,3; 2/12=2,40=1/2; 3/5=5,11=9,14=-4,25=1,30=1,71=2,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=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; ---------------------------------------------------------------------- Chloromethane frequency calculation with geometry read from checkpoint ---------------------------------------------------------------------- Structure from the checkpoint file: "CH3Cl_freq.chk" Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0362421542,-0.0362421542,-0.0362421542 H,0,-0.6304443425,-0.6304443425,0.6319038334 H,0,-0.6304443425,0.6319038334,-0.6304443425 H,0,0.6319038334,-0.6304443425,-0.6304443425 Cl,0,1.0558900902,1.0558900902,1.0558900902 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0736 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0736 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0736 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.8916 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 112.4936 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 112.4936 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 106.2474 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 112.4936 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 106.2474 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 106.2474 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 128.2902 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,3) -120.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) 120.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,4) -120.0 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036242 -0.036242 -0.036242 2 1 0 -0.630444 -0.630444 0.631904 3 1 0 -0.630444 0.631904 -0.630444 4 1 0 0.631904 -0.630444 -0.630444 5 17 0 1.055890 1.055890 1.055890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073579 0.000000 3 H 1.073579 1.785230 0.000000 4 H 1.073579 1.785230 1.785230 0.000000 5 Cl 1.891629 2.422233 2.422233 2.422233 0.000000 Stoichiometry CH3Cl Framework group C3V[C3(CCl),3SGV(H)] Deg. of freedom 3 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -1.202176 2 1 0 0.000000 1.030703 -1.502547 3 1 0 0.892615 -0.515351 -1.502547 4 1 0 -0.892615 -0.515351 -1.502547 5 17 0 -0.000000 -0.000000 0.689453 --------------------------------------------------------------------- Rotational constants (GHZ): 157.3416670 12.0706603 12.0706603 Standard basis: 3-21G (6D, 7F) There are 21 symmetry adapted cartesian basis functions of A' symmetry. There are 7 symmetry adapted cartesian basis functions of A" symmetry. There are 21 symmetry adapted basis functions of A' symmetry. There are 7 symmetry adapted basis functions of A" symmetry. 28 basis functions, 51 primitive gaussians, 28 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 49.4376148241 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 28 RedAO= T EigKep= 3.41D-02 NBF= 21 7 NBsUse= 28 1.00D-06 EigRej= -1.00D+00 NBFU= 21 7 ExpMin= 1.67D-01 ExpMax= 1.38D+03 ExpMxC= 1.38D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=890649. 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. SCF Done: E(RHF) = -496.689483650 A.U. after 10 cycles NFock= 10 Conv=0.16D-08 -V/T= 2.0009 Range of M.O.s used for correlation: 1 28 NBasis= 28 NAE= 13 NBE= 13 NFC= 0 NFV= 0 NROrb= 28 NOA= 13 NOB= 13 NVA= 15 NVB= 15 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in symmetry-blocked form, NReq=891267. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 6.50D-15 3.33D-08 XBig12= 8.20D+00 2.68D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 6.50D-15 3.33D-08 XBig12= 4.29D-01 2.96D-01. 3 vectors produced by pass 2 Test12= 6.50D-15 3.33D-08 XBig12= 3.39D-02 9.18D-02. 3 vectors produced by pass 3 Test12= 6.50D-15 3.33D-08 XBig12= 5.44D-04 7.48D-03. 3 vectors produced by pass 4 Test12= 6.50D-15 3.33D-08 XBig12= 3.40D-05 1.75D-03. 3 vectors produced by pass 5 Test12= 6.50D-15 3.33D-08 XBig12= 1.71D-07 1.74D-04. 3 vectors produced by pass 6 Test12= 6.50D-15 3.33D-08 XBig12= 6.12D-10 8.13D-06. 1 vectors produced by pass 7 Test12= 6.50D-15 3.33D-08 XBig12= 4.38D-12 8.47D-07. 1 vectors produced by pass 8 Test12= 6.50D-15 3.33D-08 XBig12= 3.47D-14 7.95D-08. InvSVY: IOpt=1 It= 1 EMax= 7.39D-17 Solved reduced A of dimension 23 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 406 ScalPx= 2.02D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=11111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=891382. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. Will reuse 3 saved solutions. 9 vectors produced by pass 0 Test12= 1.62D-15 8.33D-09 XBig12= 3.65D-02 7.72D-02. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.62D-15 8.33D-09 XBig12= 6.03D-04 1.42D-02. 9 vectors produced by pass 2 Test12= 1.62D-15 8.33D-09 XBig12= 2.20D-05 2.55D-03. 9 vectors produced by pass 3 Test12= 1.62D-15 8.33D-09 XBig12= 6.60D-07 3.75D-04. 9 vectors produced by pass 4 Test12= 1.62D-15 8.33D-09 XBig12= 2.59D-09 1.80D-05. 9 vectors produced by pass 5 Test12= 1.62D-15 8.33D-09 XBig12= 1.30D-11 1.24D-06. 4 vectors produced by pass 6 Test12= 1.62D-15 8.33D-09 XBig12= 7.16D-14 8.88D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 58 with 9 vectors. Isotropic polarizability for W= 0.000000 18.66 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. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -104.08772 -11.25000 -10.48163 -7.94537 -7.94133 Alpha occ. eigenvalues -- -7.94133 -1.11286 -0.93333 -0.63244 -0.63244 Alpha occ. eigenvalues -- -0.51329 -0.43727 -0.43727 Alpha virt. eigenvalues -- 0.16615 0.27332 0.31377 0.31377 0.73825 Alpha virt. eigenvalues -- 0.80683 0.80683 0.85497 0.93665 0.93665 Alpha virt. eigenvalues -- 0.99519 1.31225 1.31225 1.32194 1.92017 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.464688 0.356488 0.356488 0.356488 0.168618 2 H 0.356488 0.454804 -0.020621 -0.020621 -0.039929 3 H 0.356488 -0.020621 0.454804 -0.020621 -0.039929 4 H 0.356488 -0.020621 -0.020621 0.454804 -0.039929 5 Cl 0.168618 -0.039929 -0.039929 -0.039929 17.058038 Mulliken charges: 1 1 C -0.702770 2 H 0.269879 3 H 0.269879 4 H 0.269879 5 Cl -0.106868 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.106868 5 Cl -0.106868 APT charges: 1 1 C 0.370844 2 H 0.012560 3 H 0.012560 4 H 0.012560 5 Cl -0.408523 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.408523 5 Cl -0.408523 Electronic spatial extent (au): = 139.2059 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -2.8653 Tot= 2.8653 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.1803 YY= -20.1803 ZZ= -18.5719 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5361 YY= -0.5361 ZZ= 1.0723 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.9193 ZZZ= 0.3882 XYY= 0.0000 XXY= -0.9193 XXZ= -1.2617 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.2617 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27.2720 YYYY= -27.2720 ZZZZ= -126.0492 XXXY= 0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -1.3737 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.0907 XXZZ= -25.1996 YYZZ= -25.1996 XXYZ= 1.3737 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 4.943761482408D+01 E-N=-1.279828887079D+03 KE= 4.962672257229D+02 Symmetry A' KE= 4.489889429619D+02 Symmetry A" KE= 4.727828276100D+01 Exact polarizability: 12.584 0.000 12.584 0.000 0.000 30.798 Approx polarizability: 9.986 -0.000 9.986 -0.000 0.000 23.430 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -9.2723 -7.7937 -7.7929 -0.0035 -0.0019 -0.0018 Low frequencies --- 662.5936 1095.1326 1095.1326 Diagonal vibrational polarizability: 0.2011980 0.2011979 3.8405718 Diagonal vibrational hyperpolarizability: 0.0000000 -2.6858303 -90.1177797 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 A1 E E Frequencies -- 662.5936 1095.1326 1095.1326 Red. masses -- 7.6378 1.1426 1.1426 Frc consts -- 1.9757 0.8074 0.8074 IR Inten -- 56.9870 4.2049 4.2049 Raman Activ -- 37.0028 10.7854 10.7854 Depolar (P) -- 0.3537 0.7500 0.7500 Depolar (U) -- 0.5225 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.64 -0.10 0.00 -0.00 -0.00 -0.10 0.00 2 1 0.00 -0.06 0.42 0.24 -0.00 -0.00 0.00 0.11 0.77 3 1 -0.05 0.03 0.42 0.15 0.06 0.66 0.06 0.21 -0.38 4 1 0.05 0.03 0.42 0.15 -0.06 -0.66 -0.06 0.21 -0.38 5 17 0.00 -0.00 -0.25 0.02 -0.00 0.00 0.00 0.02 -0.00 4 5 6 A1 E E Frequencies -- 1500.0798 1637.8965 1637.8965 Red. masses -- 1.1263 1.0620 1.0620 Frc consts -- 1.4932 1.6787 1.6787 IR Inten -- 25.8899 10.3521 10.3521 Raman Activ -- 0.1097 18.7531 18.7531 Depolar (P) -- 0.0075 0.7500 0.7500 Depolar (U) -- 0.0150 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.10 -0.00 -0.07 0.00 -0.07 0.00 -0.00 2 1 -0.00 0.17 0.55 0.00 -0.13 -0.29 0.75 0.00 0.00 3 1 0.15 -0.08 0.55 0.38 0.53 0.15 0.09 0.38 -0.25 4 1 -0.15 -0.08 0.55 -0.38 0.53 0.15 0.09 -0.38 0.25 5 17 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 7 8 9 A1 E E Frequencies -- 3280.5570 3399.0647 3399.0647 Red. masses -- 1.0230 1.1109 1.1109 Frc consts -- 6.4864 7.5620 7.5620 IR Inten -- 15.1260 1.2877 1.2877 Raman Activ -- 108.8268 57.6420 57.6420 Depolar (P) -- 0.0156 0.7500 0.7500 Depolar (U) -- 0.0307 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.04 -0.10 0.00 -0.00 -0.00 -0.10 -0.00 2 1 0.00 0.56 -0.15 -0.02 -0.00 0.00 -0.00 0.78 -0.22 3 1 0.48 -0.28 -0.15 0.58 -0.35 -0.19 -0.35 0.18 0.11 4 1 -0.48 -0.28 -0.15 0.58 0.35 0.19 0.35 0.18 0.11 5 17 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 6 and mass 12.00000 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 1 and mass 1.00783 Atom 5 has atomic number 17 and mass 34.96885 Molecular mass: 49.99233 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 11.47021 149.51470 149.51470 X -0.00000 0.97621 0.21683 Y -0.00000 -0.21683 0.97621 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 7.55121 0.57930 0.57930 Rotational constants (GHZ): 157.34167 12.07066 12.07066 Zero-point vibrational energy 105913.9 (Joules/Mol) 25.31402 (Kcal/Mol) Vibrational temperatures: 953.32 1575.65 1575.65 2158.28 2356.57 (Kelvin) 2356.57 4719.99 4890.50 4890.50 Zero-point correction= 0.040340 (Hartree/Particle) Thermal correction to Energy= 0.043363 Thermal correction to Enthalpy= 0.044307 Thermal correction to Gibbs Free Energy= 0.017628 Sum of electronic and zero-point Energies= -496.649143 Sum of electronic and thermal Energies= -496.646121 Sum of electronic and thermal Enthalpies= -496.645177 Sum of electronic and thermal Free Energies= -496.671856 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 27.211 7.599 56.152 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.651 Rotational 0.889 2.981 17.995 Vibrational 25.433 1.638 0.506 Q Log10(Q) Ln(Q) Total Bot 0.779578D-08 -8.108140 -18.669683 Total V=0 0.280007D+11 10.447170 24.055497 Vib (Bot) 0.293668D-18 -18.532143 -42.671837 Vib (V=0) 0.105479D+01 0.023167 0.053344 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.138934D+08 7.142809 16.446925 Rotational 0.191071D+04 3.281194 7.555228 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020973 -0.000020973 -0.000020973 2 1 -0.000011678 -0.000011678 -0.000003850 3 1 -0.000011678 -0.000003850 -0.000011678 4 1 -0.000003850 -0.000011678 -0.000011678 5 17 0.000048179 0.000048179 0.000048179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048179 RMS 0.000024693 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000083449 RMS 0.000023671 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: R1 R2 R3 R4 A1 R1 0.39901 R2 0.00235 0.39901 R3 0.00235 0.00235 0.39901 R4 0.00157 0.00157 0.00157 0.18654 A1 0.00367 0.00367 -0.00442 -0.00622 0.02293 A2 0.00518 -0.00412 0.00590 -0.01481 -0.01102 A3 -0.00328 -0.00072 -0.00181 0.01236 -0.01490 A4 -0.00412 0.00518 0.00590 -0.01481 -0.01102 A5 -0.00072 -0.00328 -0.00181 0.01236 -0.01490 A6 -0.00142 -0.00142 -0.00484 0.01637 0.02877 D1 0.00597 0.00597 0.00399 -0.03389 0.01280 D2 -0.00223 -0.00223 0.00694 -0.00529 -0.01150 D3 0.00362 -0.00585 0.00347 -0.00264 -0.00575 D4 0.00585 -0.00362 -0.00347 0.00264 0.00575 A2 A3 A4 A5 A6 A2 0.03871 A3 -0.02445 0.10452 A4 -0.00409 0.02753 0.03871 A5 0.02753 -0.04958 -0.02445 0.10452 A6 -0.03014 -0.04138 -0.03014 -0.04138 0.11889 D1 0.01439 -0.01792 0.01439 -0.01792 -0.01183 D2 0.01120 -0.01048 0.01120 -0.01048 0.00847 D3 0.01725 0.00357 -0.00605 -0.01405 0.00424 D4 0.00605 0.01405 -0.01725 -0.00357 -0.00424 D1 D2 D3 D4 D1 0.04224 D2 0.00328 0.02390 D3 0.00164 0.01195 0.02390 D4 -0.00164 -0.01195 0.01195 0.02390 ITU= 0 Eigenvalues --- 0.04733 0.05723 0.06848 0.17267 0.17494 Eigenvalues --- 0.20645 0.39723 0.39725 0.40423 Angle between quadratic step and forces= 11.92 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011024 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.22D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02877 0.00001 0.00000 0.00003 0.00003 2.02880 R2 2.02877 0.00001 0.00000 0.00003 0.00003 2.02880 R3 2.02877 0.00001 0.00000 0.00003 0.00003 2.02880 R4 3.57466 0.00008 0.00000 0.00044 0.00044 3.57510 A1 1.96338 -0.00000 0.00000 -0.00001 -0.00001 1.96337 A2 1.96338 -0.00001 0.00000 -0.00001 -0.00001 1.96337 A3 1.85437 0.00001 0.00000 0.00001 0.00001 1.85438 A4 1.96338 -0.00001 0.00000 -0.00001 -0.00001 1.96337 A5 1.85437 0.00001 0.00000 0.00001 0.00001 1.85438 A6 1.85437 0.00001 0.00000 0.00001 0.00001 1.85438 D1 2.23909 -0.00002 0.00000 -0.00003 -0.00003 2.23905 D2 -2.09440 -0.00000 0.00000 -0.00000 -0.00000 -2.09440 D3 2.09440 -0.00000 0.00000 -0.00000 0.00000 2.09440 D4 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.000212 0.001800 YES RMS Displacement 0.000110 0.001200 YES Predicted change in Energy=-1.908224D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0736 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0736 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0736 -DE/DX = 0.0 ! ! R4 R(1,5) 1.8916 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 112.4936 -DE/DX = 0.0 ! ! A2 A(2,1,4) 112.4936 -DE/DX = 0.0 ! ! A3 A(2,1,5) 106.2474 -DE/DX = 0.0 ! ! A4 A(3,1,4) 112.4936 -DE/DX = 0.0 ! ! A5 A(3,1,5) 106.2474 -DE/DX = 0.0 ! ! A6 A(4,1,5) 106.2474 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 128.2902 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) -120.0 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) 120.0 -DE/DX = 0.0 ! ! D4 D(3,1,5,4) -120.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.112731D+01 0.286534D+01 0.955773D+01 x -0.650853D+00 -0.165430D+01 -0.551816D+01 y -0.650853D+00 -0.165430D+01 -0.551816D+01 z -0.650853D+00 -0.165430D+01 -0.551816D+01 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 0.186554D+02 0.276445D+01 0.307587D+01 aniso 0.182140D+02 0.269904D+01 0.300308D+01 xx 0.186554D+02 0.276445D+01 0.307587D+01 yx 0.607134D+01 0.899679D+00 0.100103D+01 yy 0.186554D+02 0.276445D+01 0.307587D+01 zx 0.607134D+01 0.899679D+00 0.100103D+01 zy 0.607134D+01 0.899679D+00 0.100103D+01 zz 0.186554D+02 0.276445D+01 0.307587D+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) -0.356289D+02 -0.307806D+00 -0.114239D+00 _|_(z) -0.118763D+02 -0.102602D+00 -0.380797D-01 x -0.178144D+03 -0.153903D+01 -0.571195D+00 y -0.178144D+03 -0.153903D+01 -0.571195D+00 z -0.178144D+03 -0.153903D+01 -0.571195D+00 || 0.617110D+02 0.533135D+00 0.197868D+00 xxx -0.255596D+02 -0.220815D+00 -0.819534D-01 xxy -0.169109D+02 -0.146097D+00 -0.542225D-01 yxy -0.169109D+02 -0.146097D+00 -0.542225D-01 yyy -0.255596D+02 -0.220815D+00 -0.819534D-01 xxz -0.169109D+02 -0.146097D+00 -0.542225D-01 yxz 0.127175D+02 0.109870D+00 0.407770D-01 yyz -0.169109D+02 -0.146097D+00 -0.542225D-01 zxz -0.169109D+02 -0.146097D+00 -0.542225D-01 zyz -0.169109D+02 -0.146097D+00 -0.542225D-01 zzz -0.255596D+02 -0.220815D+00 -0.819534D-01 ---------------------------------------------------------------------- Dipole orientation: 6 0.00000000 0.00000000 0.11862425 1 -1.37726464 1.37726464 0.68624379 1 -0.50411384 -1.88137848 0.68624379 1 1.88137848 0.50411384 0.68624379 17 0.00000000 0.00000000 -3.45603561 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.112731D+01 0.286534D+01 0.955773D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.112731D+01 0.286534D+01 0.955773D+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 0.186554D+02 0.276445D+01 0.307587D+01 aniso 0.182140D+02 0.269904D+01 0.300308D+01 xx 0.125841D+02 0.186477D+01 0.207484D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.125841D+02 0.186477D+01 0.207484D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.307981D+02 0.456381D+01 0.507792D+01 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) 0.617110D+02 0.533135D+00 0.197868D+00 _|_(z) 0.205703D+02 0.177712D+00 0.659559D-01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.308555D+03 0.266568D+01 0.989339D+00 || 0.617110D+02 0.533135D+00 0.197868D+00 xxx 0.146093D+02 0.126213D+00 0.468428D-01 xxy 0.146093D+02 0.126213D+00 0.468428D-01 yxy -0.146093D+02 -0.126213D+00 -0.468428D-01 yyy -0.146093D+02 -0.126213D+00 -0.468428D-01 xxz 0.220993D+02 0.190921D+00 0.708584D-01 yxz 0.000000D+00 0.000000D+00 0.000000D+00 yyz 0.220993D+02 0.190921D+00 0.708584D-01 zxz 0.000000D+00 0.000000D+00 0.000000D+00 zyz 0.000000D+00 0.000000D+00 0.000000D+00 zzz 0.586531D+02 0.506717D+00 0.188063D+00 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-CX3-12-4\Freq\RHF\3-21G\C1H3Cl1\JBETTENC\07-Sep-2025\0\\# fre q hf/3-21g geom=check\\Chloromethane frequency calculation with geomet ry read from checkpoint\\0,1\C,-0.0362421542,-0.0362421542,-0.03624215 42\H,-0.6304443425,-0.6304443425,0.6319038334\H,-0.6304443425,0.631903 8334,-0.6304443425\H,0.6319038334,-0.6304443425,-0.6304443425\Cl,1.055 8900902,1.0558900902,1.0558900902\\Version=ES64L-G16RevC.02\State=1-A1 \HF=-496.6894836\RMSD=1.644e-09\RMSF=2.469e-05\ZeroPoint=0.0403405\The rmal=0.0433629\ETot=-496.6461207\HTot=-496.6451765\GTot=-496.671856\Di pole=-0.6508528,-0.6508528,-0.6508528\DipoleDeriv=0.3708438,0.2689189, 0.2689189,0.2689189,0.3708438,0.2689189,0.2689189,0.2689189,0.3708439, 0.0149316,-0.0992969,-0.0085701,-0.0992969,0.0149316,-0.0085701,-0.010 2763,-0.0102763,0.0078156,0.0149316,-0.0085701,-0.0992969,-0.0102763,0 .0078156,-0.0102763,-0.0992969,-0.0085701,0.0149316,0.0078156,-0.01027 63,-0.0102763,-0.0085701,0.0149316,-0.0992969,-0.0085701,-0.0992969,0. 0149316,-0.4085226,-0.1507756,-0.1507756,-0.1507756,-0.4085226,-0.1507 756,-0.1507756,-0.1507756,-0.4085227\Polar=18.6554376,6.0713353,18.655 4376,6.0713353,6.0713353,18.6554376\PolarDeriv=-3.518803,-2.8526018,-1 .1699155,-2.8526022,-5.1437011,-1.1699158,-1.1699155,-2.8526018,-3.518 803,-5.1437011,-2.8526022,-1.1699158,-1.1699158,-5.1437014,-1.1699158, -2.852602,-2.852602,-3.5188027,-4.3369164,-2.4073747,-1.1174405,1.5466 393,1.0545868,-0.0906043,-1.1174405,-2.4073747,-4.3369164,1.0545868,1. 5466393,-0.0906043,1.2908551,1.5200594,1.2908551,-1.4905759,-1.4905759 ,3.2887747,-4.3369164,1.5466393,-0.0906043,-2.4073747,1.0545868,-1.117 4405,1.2908551,-1.4905759,3.2887747,1.5200594,-1.4905759,1.2908551,-1. 1174405,1.0545868,-0.0906043,-2.4073747,1.5466393,-4.3369164,3.2887747 ,-1.4905759,1.2908551,-1.4905759,1.5200594,1.2908551,-0.0906043,1.5466 393,-4.3369164,1.0545868,-2.4073747,-1.1174405,-0.0906043,1.0545868,-1 .1174405,1.5466393,-2.4073747,-4.3369164,8.9038611,5.2039132,1.0871055 ,5.2039135,1.5144684,1.0871058,1.0871055,5.2039132,8.9038611,1.5144684 ,5.2039135,1.0871058,1.0871058,1.5144688,1.0871058,5.2039133,5.2039133 ,8.9038609\HyperPolar=-25.5596125,-16.9109212,-16.9109212,-25.5596125, -16.9109212,12.7175241,-16.9109212,-16.9109212,-16.9109212,-25.5596125 \Quadrupole=0.,0.,0.,0.398604,0.398604,0.398604\PG=C03V [C3(C1Cl1),3SG V(H1)]\NImag=0\\0.54683190,-0.11478052,0.54683190,-0.11478052,-0.11478 052,0.54683190,-0.15417280,-0.09001945,0.11564725,0.15910430,-0.090019 45,-0.15417280,0.11564725,0.10214957,0.15910430,0.11470575,0.11470575, -0.18179258,-0.11800419,-0.11800419,0.19714618,-0.15417280,0.11564725, -0.09001945,0.01657352,-0.01330723,0.01324169,0.15910430,0.11470575,-0 .18179258,0.11470575,0.01324169,-0.00968139,0.00943856,-0.11800419,0.1 9714618,-0.09001945,0.11564725,-0.15417280,-0.01330723,0.01377002,-0.0 0968139,0.10214957,-0.11800419,0.15910430,-0.18179258,0.11470575,0.114 70575,-0.00968139,0.01324169,0.00943856,-0.00968139,0.00943856,0.01324 169,0.19714618,0.11564725,-0.15417280,-0.09001945,-0.01330723,0.016573 52,0.01324169,0.01377002,-0.00968139,-0.01330723,-0.11800419,0.1591043 0,0.11564725,-0.09001945,-0.15417280,0.01377002,-0.01330723,-0.0096813 9,-0.01330723,0.01324169,0.01657352,-0.11800419,0.10214957,0.15910430, -0.05669371,-0.02555303,-0.02555303,-0.01182362,-0.01206457,-0.0193818 1,-0.01182362,-0.01938181,-0.01206457,0.00400919,0.00189415,0.00189416 ,0.07633176,-0.02555303,-0.05669371,-0.02555303,-0.01206457,-0.0118236 2,-0.01938181,0.00189415,0.00400919,0.00189416,-0.01938181,-0.01182362 ,-0.01206457,0.05510526,0.07633176,-0.02555303,-0.02555303,-0.05669371 ,0.00189416,0.00189416,0.00400919,-0.01206457,-0.01938181,-0.01182362, -0.01938181,-0.01206457,-0.01182362,0.05510526,0.05510526,0.07633175\\ 0.00002097,0.00002097,0.00002097,0.00001168,0.00001168,0.00000385,0.00 001168,0.00000385,0.00001168,0.00000385,0.00001168,0.00001168,-0.00004 818,-0.00004818,-0.00004818\\\@ The archive entry for this job was punched. Statistics are no substitute for judgment. -- Henry Clay Job cpu time: 0 days 0 hours 0 minutes 1.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 2.0 seconds. File lengths (MBytes): RWF= 136 Int= 0 D2E= 0 Chk= 16 Scr= 16 Normal termination of Gaussian 16 at Sun Sep 7 14:51:37 2025.