Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/261968/Gau-959957.inp" -scrdir="/scratch/webmo-1704971/261968/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 959959. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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 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 16-May-2025 ****************************************** %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; ---------------------------- C4H7O2Cl ethyl chloroacetate ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 H 5 B6 4 A5 3 D4 0 H 5 B7 4 A6 3 D5 0 H 4 B8 5 A7 6 D6 0 H 4 B9 5 A8 6 D7 0 O 2 B10 1 A9 3 D8 0 Cl 1 B11 2 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.52048 B2 1.34615 B3 1.45286 B4 1.51188 B5 1.09221 B6 1.09134 B7 1.09134 B8 1.09091 B9 1.09091 B10 1.19881 B11 1.78799 B12 1.08826 B13 1.08826 A1 108.25502 A2 116.09104 A3 107.66979 A4 109.48374 A5 111.11459 A6 111.11459 A7 112.23737 A8 112.23737 A9 126.7756 A10 112.95798 A11 109.41907 A12 109.41907 D1 180. D2 180. D3 180. D4 -60.47421 D5 60.47421 D6 60.9065 D7 -60.9065 D8 180. D9 180. D10 -59.36968 D11 59.36968 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 1.520483 3 8 0 1.278401 0.000000 1.942160 4 6 0 1.476481 0.000000 3.381449 5 6 0 2.966152 0.000000 3.639664 6 1 0 3.149237 0.000000 4.716414 7 1 0 3.439203 -0.885858 3.212459 8 1 0 3.439203 0.885858 3.212459 9 1 0 0.985840 0.882370 3.794714 10 1 0 0.985840 -0.882370 3.794714 11 8 0 -0.960228 0.000000 2.238188 12 17 0 -1.646370 0.000000 -0.697418 13 1 0 0.522920 0.883143 -0.361818 14 1 0 0.522920 -0.883143 -0.361818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520483 0.000000 3 O 2.325144 1.346150 0.000000 4 C 3.689742 2.375540 1.452855 0.000000 5 C 4.695232 3.645406 2.393746 1.511884 0.000000 6 H 5.671178 4.486833 3.346119 2.140150 1.092205 7 H 4.788815 3.933910 2.658471 2.159995 1.091341 8 H 4.788815 3.933910 2.658471 2.159995 1.091341 9 H 4.018745 2.631081 2.072710 1.090914 2.173534 10 H 4.018745 2.631081 2.072710 1.090914 2.173534 11 O 2.435472 1.198807 2.258117 2.691579 4.169004 12 Cl 1.787995 2.762176 3.939754 5.137057 6.331322 13 H 1.088255 2.143931 2.580505 3.962482 4.770867 14 H 1.088255 2.143931 2.580505 3.962482 4.770867 6 7 8 9 10 6 H 0.000000 7 H 1.769381 0.000000 8 H 1.769381 1.771716 0.000000 9 H 2.511651 3.079714 2.521512 0.000000 10 H 2.511651 2.521512 3.079714 1.764740 0.000000 11 O 4.798886 4.592270 4.592270 2.643584 2.643584 12 Cl 7.232387 6.475719 6.475719 5.280754 5.280754 13 H 5.784974 4.940599 4.613043 4.182231 4.539613 14 H 5.784974 4.613043 4.940599 4.539613 4.182231 11 12 13 14 11 O 0.000000 12 Cl 3.014726 0.000000 13 H 3.120849 2.366092 0.000000 14 H 3.120849 2.366092 1.766286 0.000000 Stoichiometry C4H7ClO2 Framework group CS[SG(C4HClO2),X(H6)] Deg. of freedom 22 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 -1.384687 -0.383470 0.000000 2 6 0 0.000000 0.244630 0.000000 3 8 0 0.912115 -0.745404 0.000000 4 6 0 2.304685 -0.331233 0.000000 5 6 0 3.155210 -1.581193 0.000000 6 1 0 4.211426 -1.303129 0.000000 7 1 0 2.961573 -2.188471 0.885858 8 1 0 2.961573 -2.188471 -0.885858 9 1 0 2.478361 0.286305 -0.882370 10 1 0 2.478361 0.286305 0.882370 11 8 0 0.256943 1.415578 0.000000 12 17 0 -2.699921 0.827763 0.000000 13 1 0 -1.498176 -1.009152 -0.883143 14 1 0 -1.498176 -1.009152 0.883143 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0860008 0.8640270 0.7921733 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 176 symmetry adapted cartesian basis functions of A' symmetry. There are 77 symmetry adapted cartesian basis functions of A" symmetry. There are 162 symmetry adapted basis functions of A' symmetry. There are 77 symmetry adapted basis functions of A" symmetry. 239 basis functions, 367 primitive gaussians, 253 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 359.6377784125 Hartrees. NAtoms= 14 NActive= 14 NUniq= 11 SFac= 1.62D+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= 239 RedAO= T EigKep= 3.01D-05 NBF= 162 77 NBsUse= 239 1.00D-06 EigRej= -1.00D+00 NBFU= 162 77 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') (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") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (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'. 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) = -767.426874379 A.U. after 12 cycles NFock= 12 Conv=0.67D-08 -V/T= 2.0030 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 239 NBasis= 239 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 239 NOA= 32 NOB= 32 NVA= 207 NVB= 207 **** Warning!!: The largest alpha MO coefficient is 0.49523619D+02 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 6100 IOpCl= 0 I1Cent= 7 NGrid= 14 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 2.21D-13 3.33D-08 XBig12= 1.44D+01 1.18D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 2.21D-13 3.33D-08 XBig12= 4.70D-02 1.47D-01. 3 vectors produced by pass 2 Test12= 2.21D-13 3.33D-08 XBig12= 2.97D-04 7.16D-03. 3 vectors produced by pass 3 Test12= 2.21D-13 3.33D-08 XBig12= 7.60D-07 2.39D-04. 3 vectors produced by pass 4 Test12= 2.21D-13 3.33D-08 XBig12= 2.08D-09 1.81D-05. 3 vectors produced by pass 5 Test12= 2.21D-13 3.33D-08 XBig12= 7.63D-12 1.05D-06. 1 vectors produced by pass 6 Test12= 2.21D-13 3.33D-08 XBig12= 2.57D-14 4.23D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 19 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 132.5295 Anisotropy = 58.0694 XX= 163.5997 YX= -24.5170 ZX= 0.0000 XY= -8.9312 YY= 134.6461 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 99.3427 Eigenvalues: 99.3427 127.0034 171.2424 2 C Isotropic = 9.6638 Anisotropy = 78.6790 XX= -79.8506 YX= 24.2512 ZX= -0.0000 XY= 48.3589 YY= 46.7257 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 62.1165 Eigenvalues: -89.5244 56.3995 62.1165 3 O Isotropic = 112.9217 Anisotropy = 181.5027 XX= 108.7258 YX= -70.2561 ZX= 0.0000 XY= -227.2223 YY= 57.2162 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 172.8231 Eigenvalues: -67.9815 172.8231 233.9235 4 C Isotropic = 116.4139 Anisotropy = 63.3161 XX= 154.6807 YX= 20.4026 ZX= 0.0000 XY= 9.2415 YY= 102.9215 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 91.6397 Eigenvalues: 91.6397 98.9775 158.6247 5 C Isotropic = 168.3328 Anisotropy = 22.6418 XX= 174.2925 YX= -4.5015 ZX= -0.0000 XY= -11.8884 YY= 176.0755 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 154.6303 Eigenvalues: 154.6303 166.9407 183.4273 6 H Isotropic = 30.8000 Anisotropy = 9.4883 XX= 37.1222 YX= 0.0966 ZX= -0.0000 XY= -0.4412 YY= 28.3057 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 26.9722 Eigenvalues: 26.9722 28.3023 37.1256 7 H Isotropic = 30.6236 Anisotropy = 7.7784 XX= 28.5873 YX= -1.5087 ZX= 0.0559 XY= -0.8568 YY= 31.6180 ZY= -4.3432 XZ= 0.0631 YZ= -3.7766 ZZ= 31.6657 Eigenvalues: 27.1208 28.9410 35.8092 8 H Isotropic = 30.6236 Anisotropy = 7.7784 XX= 28.5873 YX= -1.5087 ZX= -0.0559 XY= -0.8568 YY= 31.6180 ZY= 4.3432 XZ= -0.0631 YZ= 3.7766 ZZ= 31.6657 Eigenvalues: 27.1208 28.9410 35.8092 9 H Isotropic = 27.7752 Anisotropy = 5.4293 XX= 29.6840 YX= 0.9747 ZX= -2.5315 XY= -0.6521 YY= 27.6472 ZY= -2.9042 XZ= -1.8687 YZ= -2.8765 ZZ= 25.9943 Eigenvalues: 23.3558 28.5750 31.3947 10 H Isotropic = 27.7752 Anisotropy = 5.4293 XX= 29.6840 YX= 0.9747 ZX= 2.5315 XY= -0.6521 YY= 27.6472 ZY= 2.9042 XZ= 1.8687 YZ= 2.8765 ZZ= 25.9943 Eigenvalues: 23.3558 28.5750 31.3947 11 O Isotropic = -101.6712 Anisotropy = 624.1631 XX= -236.5152 YX= 35.6488 ZX= -0.0000 XY= 24.5835 YY= -382.9360 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 314.4375 Eigenvalues: -388.8883 -230.5628 314.4375 12 Cl Isotropic = 841.8869 Anisotropy = 349.8621 XX= 962.3712 YX= -137.2296 ZX= -0.0000 XY= -155.1078 YY= 885.6478 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 677.6418 Eigenvalues: 677.6418 772.8906 1075.1283 13 H Isotropic = 27.7141 Anisotropy = 8.9308 XX= 28.7394 YX= -3.3291 ZX= -0.1686 XY= -3.3758 YY= 28.9263 ZY= 4.7456 XZ= 0.6493 YZ= 4.5551 ZZ= 25.4765 Eigenvalues: 21.5591 27.9152 33.6679 14 H Isotropic = 27.7141 Anisotropy = 8.9308 XX= 28.7394 YX= -3.3291 ZX= 0.1686 XY= -3.3758 YY= 28.9263 ZY= -4.7456 XZ= -0.6493 YZ= -4.5551 ZZ= 25.4765 Eigenvalues: 21.5591 27.9152 33.6679 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") (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') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (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 -- -101.54934 -19.18489 -19.12832 -10.31953 -10.25211 Alpha occ. eigenvalues -- -10.24276 -10.18113 -9.46340 -7.22838 -7.21796 Alpha occ. eigenvalues -- -7.21793 -1.12589 -1.04144 -0.86992 -0.79847 Alpha occ. eigenvalues -- -0.72762 -0.64895 -0.58542 -0.52657 -0.52036 Alpha occ. eigenvalues -- -0.48952 -0.48254 -0.43524 -0.42311 -0.42222 Alpha occ. eigenvalues -- -0.40788 -0.37778 -0.37478 -0.32641 -0.31197 Alpha occ. eigenvalues -- -0.30695 -0.29860 Alpha virt. eigenvalues -- -0.01308 -0.00788 0.00138 0.01148 0.02693 Alpha virt. eigenvalues -- 0.02904 0.04596 0.05178 0.05616 0.06847 Alpha virt. eigenvalues -- 0.07951 0.08216 0.08528 0.09019 0.09890 Alpha virt. eigenvalues -- 0.10668 0.11253 0.12464 0.13230 0.14736 Alpha virt. eigenvalues -- 0.15359 0.17626 0.18137 0.18322 0.18817 Alpha virt. eigenvalues -- 0.19648 0.20289 0.21269 0.22093 0.23040 Alpha virt. eigenvalues -- 0.23712 0.25284 0.26053 0.26656 0.28216 Alpha virt. eigenvalues -- 0.28853 0.30575 0.32854 0.34358 0.35050 Alpha virt. eigenvalues -- 0.37098 0.37267 0.38786 0.41660 0.43228 Alpha virt. eigenvalues -- 0.44549 0.44955 0.46016 0.46602 0.46609 Alpha virt. eigenvalues -- 0.47245 0.49182 0.51909 0.52777 0.53358 Alpha virt. eigenvalues -- 0.55170 0.56360 0.57194 0.58654 0.58769 Alpha virt. eigenvalues -- 0.59881 0.62945 0.63068 0.66467 0.67201 Alpha virt. eigenvalues -- 0.69277 0.70515 0.73815 0.74314 0.75548 Alpha virt. eigenvalues -- 0.78420 0.80445 0.81353 0.83431 0.85972 Alpha virt. eigenvalues -- 0.90098 0.90347 0.90763 0.97958 0.98887 Alpha virt. eigenvalues -- 1.04576 1.05044 1.07373 1.07801 1.10995 Alpha virt. eigenvalues -- 1.12311 1.14418 1.15966 1.17132 1.17167 Alpha virt. eigenvalues -- 1.20500 1.20617 1.23051 1.25557 1.27772 Alpha virt. eigenvalues -- 1.33841 1.36586 1.43578 1.44117 1.50584 Alpha virt. eigenvalues -- 1.52768 1.53493 1.55640 1.59045 1.63667 Alpha virt. eigenvalues -- 1.70112 1.70617 1.72621 1.74440 1.77587 Alpha virt. eigenvalues -- 1.85938 1.89680 1.96086 1.98758 2.02122 Alpha virt. eigenvalues -- 2.06299 2.06899 2.12390 2.15235 2.18857 Alpha virt. eigenvalues -- 2.20043 2.22445 2.22741 2.27540 2.28030 Alpha virt. eigenvalues -- 2.31858 2.34262 2.35563 2.37001 2.39347 Alpha virt. eigenvalues -- 2.39567 2.41525 2.42541 2.45622 2.47222 Alpha virt. eigenvalues -- 2.51170 2.52543 2.55346 2.56550 2.64658 Alpha virt. eigenvalues -- 2.65723 2.67096 2.71618 2.72831 2.75846 Alpha virt. eigenvalues -- 2.79357 2.81897 2.86244 2.88096 3.07542 Alpha virt. eigenvalues -- 3.11420 3.16540 3.22607 3.23491 3.24968 Alpha virt. eigenvalues -- 3.29348 3.31356 3.31644 3.37152 3.37278 Alpha virt. eigenvalues -- 3.40551 3.43466 3.44940 3.48624 3.51130 Alpha virt. eigenvalues -- 3.52959 3.55969 3.58395 3.61917 3.66828 Alpha virt. eigenvalues -- 3.70299 3.78547 3.93151 4.03221 4.16520 Alpha virt. eigenvalues -- 4.19257 4.21658 4.21719 4.29259 4.49063 Alpha virt. eigenvalues -- 4.98937 5.05621 5.26961 5.37387 5.74006 Alpha virt. eigenvalues -- 6.07958 6.76369 6.86639 6.92912 6.99222 Alpha virt. eigenvalues -- 7.00667 7.10873 7.20754 7.23640 7.42519 Alpha virt. eigenvalues -- 7.48183 9.77827 23.87457 23.91732 23.98706 Alpha virt. eigenvalues -- 24.12375 25.89378 25.99878 27.03361 49.97573 Alpha virt. eigenvalues -- 49.99412 215.77332 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.505339 -0.214695 -0.130638 -0.002775 -0.058155 0.000446 2 C -0.214695 5.387332 0.251992 -0.164822 0.055120 0.004699 3 O -0.130638 0.251992 8.336722 0.098046 -0.036552 0.010836 4 C -0.002775 -0.164822 0.098046 5.288478 -0.069996 -0.054267 5 C -0.058155 0.055120 -0.036552 -0.069996 5.405010 0.416432 6 H 0.000446 0.004699 0.010836 -0.054267 0.416432 0.549749 7 H 0.000651 -0.004047 -0.001692 -0.029555 0.410597 -0.026619 8 H 0.000651 -0.004047 -0.001692 -0.029555 0.410597 -0.026619 9 H 0.001422 -0.004737 -0.038373 0.433601 -0.040173 -0.003129 10 H 0.001422 -0.004737 -0.038373 0.433601 -0.040173 -0.003129 11 O -0.026878 0.409035 -0.072308 -0.037325 0.025583 0.000436 12 Cl 0.169226 0.138944 0.005319 -0.010340 -0.004029 0.000015 13 H 0.451383 -0.078042 0.004218 0.001937 -0.002713 -0.000000 14 H 0.451383 -0.078042 0.004218 0.001937 -0.002713 -0.000000 7 8 9 10 11 12 1 C 0.000651 0.000651 0.001422 0.001422 -0.026878 0.169226 2 C -0.004047 -0.004047 -0.004737 -0.004737 0.409035 0.138944 3 O -0.001692 -0.001692 -0.038373 -0.038373 -0.072308 0.005319 4 C -0.029555 -0.029555 0.433601 0.433601 -0.037325 -0.010340 5 C 0.410597 0.410597 -0.040173 -0.040173 0.025583 -0.004029 6 H -0.026619 -0.026619 -0.003129 -0.003129 0.000436 0.000015 7 H 0.556365 -0.031132 0.006821 -0.007017 -0.000226 -0.000028 8 H -0.031132 0.556365 -0.007017 0.006821 -0.000226 -0.000028 9 H 0.006821 -0.007017 0.558991 -0.040960 0.000355 -0.000015 10 H -0.007017 0.006821 -0.040960 0.558991 0.000355 -0.000015 11 O -0.000226 -0.000226 0.000355 0.000355 8.125953 -0.040735 12 Cl -0.000028 -0.000028 -0.000015 -0.000015 -0.040735 16.864454 13 H 0.000020 -0.000038 0.000096 -0.000055 -0.002916 -0.044029 14 H -0.000038 0.000020 -0.000055 0.000096 -0.002916 -0.044029 13 14 1 C 0.451383 0.451383 2 C -0.078042 -0.078042 3 O 0.004218 0.004218 4 C 0.001937 0.001937 5 C -0.002713 -0.002713 6 H -0.000000 -0.000000 7 H 0.000020 -0.000038 8 H -0.000038 0.000020 9 H 0.000096 -0.000055 10 H -0.000055 0.000096 11 O -0.002916 -0.002916 12 Cl -0.044029 -0.044029 13 H 0.544313 -0.037109 14 H -0.037109 0.544313 Mulliken charges: 1 1 C -0.148783 2 C 0.306045 3 O -0.391725 4 C 0.141036 5 C -0.468836 6 H 0.131148 7 H 0.125900 8 H 0.125900 9 H 0.133172 10 H 0.133172 11 O -0.378188 12 Cl -0.034711 13 H 0.162935 14 H 0.162935 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.177086 2 C 0.306045 3 O -0.391725 4 C 0.407380 5 C -0.085888 11 O -0.378188 12 Cl -0.034711 Electronic spatial extent (au): = 1371.4374 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2406 Y= -3.0114 Z= 0.0000 Tot= 3.7535 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.9858 YY= -53.3642 ZZ= -47.5740 XY= 0.9960 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9889 YY= -4.3896 ZZ= 1.4006 XY= 0.9960 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.9954 YYY= -2.4117 ZZZ= 0.0000 XYY= -3.7558 XXY= -3.8547 XXZ= -0.0000 XZZ= -0.2605 YZZ= -0.4468 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1367.4851 YYYY= -347.6702 ZZZZ= -68.9292 XXXY= 187.8789 XXXZ= -0.0000 YYYX= 198.7455 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -279.1671 XXZZ= -245.2351 YYZZ= -65.2978 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 70.6086 N-N= 3.596377784125D+02 E-N=-2.531983975802D+03 KE= 7.651440923574D+02 Symmetry A' KE= 7.047576559782D+02 Symmetry A" KE= 6.038643637920D+01 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C4H7Cl1O2\ESSELMAN\16-May -2025\0\\#N B3LYP/6-311+G(2d,p) NMR\\C4H7O2Cl ethyl chloroacetate\\0,1 \C\C,1,1.520482719\O,2,1.346150472,1,108.2550171\C,3,1.452855118,2,116 .0910444,1,180.,0\C,4,1.51188385,3,107.6697852,2,180.,0\H,5,1.09220503 ,4,109.4837408,3,180.,0\H,5,1.091341492,4,111.1145911,3,-60.47421109,0 \H,5,1.091341492,4,111.1145911,3,60.47421109,0\H,4,1.090913998,5,112.2 373707,6,60.90649652,0\H,4,1.090913998,5,112.2373707,6,-60.90649652,0\ O,2,1.198807292,1,126.7756008,3,180.,0\Cl,1,1.787994926,2,112.9579778, 3,180.,0\H,1,1.088255152,2,109.4190725,3,-59.3696802,0\H,1,1.088255152 ,2,109.4190725,3,59.3696802,0\\Version=ES64L-G16RevC.01\State=1-A'\HF= -767.4268744\RMSD=6.747e-09\Dipole=1.4431117,0.,0.3133735\Quadrupole=- 2.8845631,1.0413479,1.8432152,0.,1.5759403,0.\PG=CS [SG(C4H1Cl1O2),X(H 6)]\\@ The archive entry for this job was punched. TIME IS NATURE'S WAY OF MAKING SURE EVERYTHING DOESN'T HAPPEN AT ONCE. - WOODY ALLEN Job cpu time: 0 days 0 hours 4 minutes 31.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 19.4 seconds. File lengths (MBytes): RWF= 38 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Fri May 16 07:38:36 2025.