Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385062/Gau-170741.inp" -scrdir="/scratch/webmo-1704971/385062/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 170742. 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). 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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 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 15-May-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB -------------------------- #N B3LYP/6-311+G(2d,p) NMR -------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,74=-5/1,2,3,8; 4//1; 5/5=2,38=5/2; 8/6=1,10=90,11=11/1; 10/13=100,45=16/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/9=1/99; -------------------------- C3H5OCl propionyl chloride -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 O 3 B3 2 A2 1 D1 0 Cl 3 B4 2 A3 1 D2 0 H 2 B5 1 A4 3 D3 0 H 2 B6 1 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 H 1 B8 2 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 Variables: B1 1.52534 B2 1.50452 B3 1.17943 B4 1.83771 B5 1.09393 B6 1.09393 B7 1.09122 B8 1.09052 B9 1.09052 A1 113.09414 A2 128.43409 A3 111.71605 A4 111.98534 A5 111.98534 A6 109.77356 A7 111.2732 A8 111.2732 D1 0. D2 180. D3 120.95381 D4 -120.95381 D5 180. D6 -60.10044 D7 60.10044 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.525338 3 6 0 1.383949 0.000000 2.115475 4 8 0 2.420732 0.000000 1.553208 5 17 0 1.339752 0.000000 3.952651 6 1 0 -0.521744 0.869916 1.934873 7 1 0 -0.521744 -0.869916 1.934873 8 1 0 -1.026882 0.000000 -0.369165 9 1 0 0.506561 0.880952 -0.395656 10 1 0 0.506561 -0.880952 -0.395656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525338 0.000000 3 C 2.527953 1.504518 0.000000 4 O 2.876178 2.420892 1.179433 0.000000 5 Cl 4.173534 2.772505 1.837708 2.631700 0.000000 6 H 2.184652 1.093933 2.102626 3.092020 2.879818 7 H 2.184652 1.093933 2.102626 3.092020 2.879818 8 H 1.091224 2.154908 3.462014 3.947349 4.927378 9 H 1.090515 2.173223 2.802082 2.870226 4.514206 10 H 1.090515 2.173223 2.802082 2.870226 4.514206 6 7 8 9 10 6 H 0.000000 7 H 1.739832 0.000000 8 H 2.514063 2.514063 0.000000 9 H 2.547332 3.091006 1.768679 0.000000 10 H 3.091006 2.547332 1.768679 1.761904 0.000000 Stoichiometry C3H5ClO Framework group CS[SG(C3HClO),X(H4)] Deg. of freedom 15 Full point group CS NOp 2 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 -2.301934 -0.685579 -0.000000 2 6 0 -0.794471 -0.918411 -0.000000 3 6 0 -0.000000 0.359240 0.000000 4 8 0 -0.397420 1.469700 0.000000 5 17 0 1.808901 0.035130 0.000000 6 1 0 -0.469375 -1.496553 0.869916 7 1 0 -0.469375 -1.496553 -0.869916 8 1 0 -2.823519 -1.644077 -0.000000 9 1 0 -2.615631 -0.124560 0.880952 10 1 0 -2.615631 -0.124560 -0.880952 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8075503 2.3305145 1.8853635 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 128 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 118 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 173 basis functions, 267 primitive gaussians, 183 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 211.9107639788 Hartrees. NAtoms= 10 NActive= 10 NUniq= 8 SFac= 1.56D+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. One-electron integrals computed using PRISM. NBasis= 173 RedAO= T EigKep= 3.91D-05 NBF= 118 55 NBsUse= 173 1.00D-06 EigRej= -1.00D+00 NBFU= 118 55 ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 (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') (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 of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=171020780. 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(RB3LYP) = -652.857430546 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0029 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 173 NBasis= 173 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 173 NOA= 24 NOB= 24 NVA= 149 NVB= 149 **** Warning!!: The largest alpha MO coefficient is 0.55377670D+02 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Keep R3 ints in memory in symmetry-blocked form, NReq=171025128. FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.19D-13 3.33D-08 XBig12= 5.77D+00 1.16D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.19D-13 3.33D-08 XBig12= 4.43D-02 1.15D-01. 3 vectors produced by pass 2 Test12= 1.19D-13 3.33D-08 XBig12= 1.71D-04 4.24D-03. 3 vectors produced by pass 3 Test12= 1.19D-13 3.33D-08 XBig12= 3.16D-07 1.90D-04. 3 vectors produced by pass 4 Test12= 1.19D-13 3.33D-08 XBig12= 8.17D-10 1.19D-05. 3 vectors produced by pass 5 Test12= 1.19D-13 3.33D-08 XBig12= 2.15D-12 5.71D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 18 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 172.3154 Anisotropy = 16.6282 XX= 183.3813 YX= 1.2055 ZX= 0.0000 XY= -0.1526 YY= 169.2617 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 164.3033 Eigenvalues: 164.3033 169.2421 183.4009 2 C Isotropic = 138.0933 Anisotropy = 62.9368 XX= 164.6175 YX= 14.5986 ZX= 0.0000 XY= 37.5238 YY= 136.0444 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 113.6180 Eigenvalues: 113.6180 120.6107 180.0512 3 C Isotropic = -4.2856 Anisotropy = 108.3337 XX= -108.0510 YX= -45.7439 ZX= -0.0000 XY= 0.3991 YY= 65.0160 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 30.1782 Eigenvalues: -110.9719 30.1782 67.9368 4 O Isotropic = -230.1250 Anisotropy = 678.7317 XX= -391.7334 YX= 93.1031 ZX= 0.0000 XY= 75.1718 YY= -521.0044 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 222.3628 Eigenvalues: -562.4672 -350.2705 222.3628 5 Cl Isotropic = 444.0186 Anisotropy = 838.9306 XX= 1001.7074 YX= 59.3764 ZX= 0.0000 XY= -138.1145 YY= 33.5410 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 296.8073 Eigenvalues: 31.9428 296.8073 1003.3056 6 H Isotropic = 28.9050 Anisotropy = 5.2598 XX= 31.6604 YX= 0.2084 ZX= 1.2257 XY= -0.8327 YY= 27.5303 ZY= -2.3858 XZ= 1.6054 YZ= -2.9321 ZZ= 27.5242 Eigenvalues: 24.7760 29.5274 32.4115 7 H Isotropic = 28.9050 Anisotropy = 5.2598 XX= 31.6604 YX= 0.2084 ZX= -1.2257 XY= -0.8327 YY= 27.5303 ZY= 2.3858 XZ= -1.6054 YZ= 2.9321 ZZ= 27.5242 Eigenvalues: 24.7760 29.5274 32.4115 8 H Isotropic = 31.1281 Anisotropy = 9.5354 XX= 33.2552 YX= 4.6315 ZX= 0.0000 XY= 3.9886 YY= 33.0933 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 27.0358 Eigenvalues: 27.0358 28.8634 37.4850 9 H Isotropic = 30.7218 Anisotropy = 8.0201 XX= 31.4531 YX= -2.1994 ZX= -3.3121 XY= -0.8944 YY= 28.9593 ZY= 2.8161 XZ= -2.9207 YZ= 2.7301 ZZ= 31.7530 Eigenvalues: 27.2078 28.8891 36.0686 10 H Isotropic = 30.7218 Anisotropy = 8.0201 XX= 31.4531 YX= -2.1994 ZX= 3.3121 XY= -0.8944 YY= 28.9593 ZY= -2.8161 XZ= 2.9207 YZ= -2.7301 ZZ= 31.7530 Eigenvalues: 27.2078 28.8891 36.0686 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 (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') (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 -- -101.55314 -19.16700 -10.33088 -10.21612 -10.18514 Alpha occ. eigenvalues -- -9.46761 -7.23113 -7.22346 -7.22226 -1.11203 Alpha occ. eigenvalues -- -0.85293 -0.80539 -0.68224 -0.56088 -0.50987 Alpha occ. eigenvalues -- -0.50150 -0.48201 -0.43237 -0.41487 -0.39859 Alpha occ. eigenvalues -- -0.38023 -0.32872 -0.32473 -0.30747 Alpha virt. eigenvalues -- -0.04994 -0.00796 -0.00191 0.01983 0.03353 Alpha virt. eigenvalues -- 0.03585 0.05576 0.06977 0.07143 0.07500 Alpha virt. eigenvalues -- 0.08155 0.10171 0.10806 0.11224 0.12525 Alpha virt. eigenvalues -- 0.14050 0.14867 0.15539 0.17432 0.18425 Alpha virt. eigenvalues -- 0.20187 0.20817 0.22194 0.25033 0.26139 Alpha virt. eigenvalues -- 0.26496 0.27277 0.29811 0.31670 0.36571 Alpha virt. eigenvalues -- 0.36904 0.39941 0.41610 0.42126 0.43828 Alpha virt. eigenvalues -- 0.45853 0.46731 0.47510 0.48041 0.48356 Alpha virt. eigenvalues -- 0.50062 0.51867 0.55489 0.58093 0.59977 Alpha virt. eigenvalues -- 0.60610 0.61629 0.62266 0.67896 0.69344 Alpha virt. eigenvalues -- 0.69361 0.72558 0.76411 0.78101 0.80846 Alpha virt. eigenvalues -- 0.82867 0.85234 0.87749 0.92864 1.01999 Alpha virt. eigenvalues -- 1.02379 1.06742 1.08289 1.12212 1.15064 Alpha virt. eigenvalues -- 1.16354 1.16781 1.19609 1.20544 1.23391 Alpha virt. eigenvalues -- 1.27130 1.30539 1.43278 1.44588 1.52896 Alpha virt. eigenvalues -- 1.58971 1.66161 1.69390 1.70484 1.76068 Alpha virt. eigenvalues -- 1.76822 1.87610 1.94774 1.94942 2.07320 Alpha virt. eigenvalues -- 2.12413 2.13786 2.23265 2.25176 2.27815 Alpha virt. eigenvalues -- 2.28149 2.31605 2.33475 2.35908 2.38049 Alpha virt. eigenvalues -- 2.39527 2.41811 2.46280 2.48774 2.48962 Alpha virt. eigenvalues -- 2.53741 2.60299 2.62443 2.64353 2.68570 Alpha virt. eigenvalues -- 2.75145 2.79795 2.82542 2.86388 2.98016 Alpha virt. eigenvalues -- 3.18895 3.19360 3.22604 3.28367 3.28674 Alpha virt. eigenvalues -- 3.31975 3.34699 3.38503 3.39664 3.43019 Alpha virt. eigenvalues -- 3.44444 3.52367 3.55613 3.57762 3.60715 Alpha virt. eigenvalues -- 3.71198 3.86412 4.18335 4.21285 4.21809 Alpha virt. eigenvalues -- 4.31478 4.48197 5.03139 5.18755 5.97051 Alpha virt. eigenvalues -- 6.76076 6.80138 7.00208 7.15512 7.17757 Alpha virt. eigenvalues -- 9.79784 23.87982 23.92249 24.03032 25.84162 Alpha virt. eigenvalues -- 26.00548 26.96111 49.94809 215.79212 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.286569 -0.031156 0.102261 -0.038138 -0.020809 -0.038175 2 C -0.031156 5.326874 0.141350 -0.010934 -0.013589 0.417021 3 C 0.102261 0.141350 5.072543 0.387627 0.229571 -0.035491 4 O -0.038138 -0.010934 0.387627 8.027409 -0.069770 -0.002347 5 Cl -0.020809 -0.013589 0.229571 -0.069770 16.823023 -0.000926 6 H -0.038175 0.417021 -0.035491 -0.002347 -0.000926 0.547230 7 H -0.038175 0.417021 -0.035491 -0.002347 -0.000926 -0.033088 8 H 0.394333 -0.037764 0.018346 0.000697 -0.000339 -0.004305 9 H 0.425952 -0.041059 -0.009495 -0.000803 0.000500 -0.005620 10 H 0.425952 -0.041059 -0.009495 -0.000803 0.000500 0.006559 7 8 9 10 1 C -0.038175 0.394333 0.425952 0.425952 2 C 0.417021 -0.037764 -0.041059 -0.041059 3 C -0.035491 0.018346 -0.009495 -0.009495 4 O -0.002347 0.000697 -0.000803 -0.000803 5 Cl -0.000926 -0.000339 0.000500 0.000500 6 H -0.033088 -0.004305 -0.005620 0.006559 7 H 0.547230 -0.004305 0.006559 -0.005620 8 H -0.004305 0.563381 -0.027445 -0.027445 9 H 0.006559 -0.027445 0.544415 -0.028872 10 H -0.005620 -0.027445 -0.028872 0.544415 Mulliken charges: 1 1 C -0.468613 2 C -0.126705 3 C 0.138274 4 O -0.290591 5 Cl 0.052766 6 H 0.149143 7 H 0.149143 8 H 0.124846 9 H 0.135869 10 H 0.135869 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.072029 2 C 0.171580 3 C 0.138274 4 O -0.290591 5 Cl 0.052766 Electronic spatial extent (au): = 623.0146 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8148 Y= -2.4809 Z= -0.0000 Tot= 3.0738 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.8133 YY= -39.5944 ZZ= -36.2377 XY= 1.6309 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0685 YY= -1.7126 ZZ= 1.6441 XY= 1.6309 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.7837 YYY= -3.1182 ZZZ= -0.0000 XYY= 0.7141 XXY= -0.4168 XXZ= -0.0000 XZZ= -0.0334 YZZ= 1.2737 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -567.1176 YYYY= -193.2750 ZZZZ= -51.9348 XXXY= -42.5395 XXXZ= 0.0000 YYYX= -37.9152 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -128.1501 XXZZ= -105.7328 YYZZ= -38.4314 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -15.6308 N-N= 2.119107639788D+02 E-N=-1.967429850889D+03 KE= 6.509825830190D+02 Symmetry A' KE= 5.974224863467D+02 Symmetry A" KE= 5.356009667234D+01 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C3H5Cl1O1\ESSELMAN\15-May -2026\0\\#N B3LYP/6-311+G(2d,p) NMR\\C3H5OCl propionyl chloride\\0,1\C \C,1,1.525337963\C,2,1.504518289,1,113.0941389\O,3,1.179433454,2,128.4 340866,1,0.,0\Cl,3,1.837708197,2,111.7160462,1,180.,0\H,2,1.09393324,1 ,111.9853422,3,120.9538114,0\H,2,1.09393324,1,111.9853422,3,-120.95381 14,0\H,1,1.091224253,2,109.7735575,3,180.,0\H,1,1.09051544,2,111.27320 2,3,-60.10043727,0\H,1,1.09051544,2,111.273202,3,60.10043727,0\\Versio n=ES64L-G16RevC.01\State=1-A'\HF=-652.8574305\RMSD=3.369e-09\Dipole=-1 .073598,0.,-0.5566282\Quadrupole=-0.8766159,1.2223403,-0.3457244,0.,1. 3557956,0.\PG=CS [SG(C3H1Cl1O1),X(H4)]\\@ The archive entry for this job was punched. ALMOST ALL THE CHEMICAL PROCESSES WHICH OCCUR IN NATURE, WHETHER IN ANIMAL OR VEGETABLE ORGANISMS, OR IN THE NON-LIVING SURFACE OF THE EARTH ... TAKE PLACE BETWEEN SUBSTANCES IN SOLUTION -- W. OSTWALD, 1890 Job cpu time: 0 days 0 hours 2 minutes 9.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 10.9 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Fri May 15 11:26:46 2026.