Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/262117/Gau-1139480.inp" -scrdir="/scratch/webmo-1704971/262117/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1139481. 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 20-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; ----------------------------- C4H6O2 syn anti vinyl acetate ----------------------------- 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 4 B7 5 A6 6 D5 0 O 2 B8 1 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 H 1 B10 2 A9 3 D8 0 H 1 B11 2 A10 3 D9 0 Variables: B1 1.50195 B2 1.36984 B3 1.38365 B4 1.3224 B5 1.08056 B6 1.08221 B7 1.08089 B8 1.20085 B9 1.08677 B10 1.09168 B11 1.09168 A1 110.23606 A2 118.13229 A3 120.07813 A4 119.50321 A5 121.85649 A6 125.33408 A7 126.10817 A8 109.45103 A9 109.88939 A10 109.88939 D1 180. D2 180. D3 180. D4 0. D5 0. D6 180. D7 180. D8 -58.98513 D9 58.98513 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 1.501953 3 8 0 1.285285 0.000000 1.975765 4 6 0 1.475370 0.000000 3.346296 5 6 0 2.699897 0.000000 3.845564 6 1 0 2.837596 0.000000 4.917314 7 1 0 3.575847 0.000000 3.210046 8 1 0 0.563597 0.000000 3.926802 9 8 0 -0.970174 0.000000 2.209628 10 1 0 -1.024740 0.000000 -0.361894 11 1 0 0.528946 0.879797 -0.371395 12 1 0 0.528946 -0.879797 -0.371395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501953 0.000000 3 O 2.357033 1.369838 0.000000 4 C 3.657104 2.361846 1.383650 0.000000 5 C 4.698703 3.575186 2.344627 1.322397 0.000000 6 H 5.677317 4.440343 3.326016 2.079365 1.080559 7 H 4.805317 3.962860 2.601946 2.104891 1.082208 8 H 3.967041 2.489484 2.080235 1.080888 2.137844 9 O 2.413233 1.200850 2.267551 2.696794 4.018172 10 H 1.086766 2.126974 3.286467 4.472273 5.619220 11 H 1.091678 2.136179 2.618253 3.935859 4.823880 12 H 1.091678 2.136179 2.618253 3.935859 4.823880 6 7 8 9 10 6 H 0.000000 7 H 1.860048 0.000000 8 H 2.480361 3.096351 0.000000 9 O 4.672331 4.654798 2.302420 0.000000 10 H 6.541229 5.824445 4.573371 2.572101 0.000000 11 H 5.837324 4.783760 4.387452 3.111765 1.785518 12 H 5.837324 4.783760 4.387452 3.111765 1.785518 11 12 11 H 0.000000 12 H 1.759594 0.000000 Stoichiometry C4H6O2 Framework group CS[SG(C4H4O2),X(H2)] Deg. of freedom 20 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 -2.215646 -0.256323 0.000000 2 6 0 -0.752774 -0.596719 0.000000 3 8 0 0.000000 0.547740 -0.000000 4 6 0 1.377949 0.422268 -0.000000 5 6 0 2.141748 1.501780 -0.000000 6 1 0 3.216818 1.393000 -0.000000 7 1 0 1.721287 2.498969 -0.000000 8 1 0 1.736710 -0.597344 -0.000000 9 8 0 -0.283389 -1.702033 0.000000 10 1 0 -2.800366 -1.172381 0.000000 11 1 0 -2.457499 0.343031 0.879797 12 1 0 -2.457499 0.343031 -0.879797 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4210086 2.2326314 1.8252394 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 152 symmetry adapted cartesian basis functions of A' symmetry. There are 58 symmetry adapted cartesian basis functions of A" symmetry. There are 140 symmetry adapted basis functions of A' symmetry. There are 58 symmetry adapted basis functions of A" symmetry. 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1334679599 Hartrees. NAtoms= 12 NActive= 12 NUniq= 11 SFac= 1.19D+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= 198 RedAO= T EigKep= 1.96D-05 NBF= 140 58 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 140 58 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+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") 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=294155365. 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) = -306.574921572 A.U. after 13 cycles NFock= 13 Conv=0.25D-08 -V/T= 2.0038 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 198 NBasis= 198 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 198 NOA= 23 NOB= 23 NVA= 175 NVB= 175 **** Warning!!: The largest alpha MO coefficient is 0.91343411D+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=294160578. 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= 1.34D-13 3.33D-08 XBig12= 8.56D+00 8.19D-01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.34D-13 3.33D-08 XBig12= 3.47D-02 9.57D-02. 3 vectors produced by pass 2 Test12= 1.34D-13 3.33D-08 XBig12= 1.47D-04 4.08D-03. 3 vectors produced by pass 3 Test12= 1.34D-13 3.33D-08 XBig12= 3.78D-07 1.88D-04. 3 vectors produced by pass 4 Test12= 1.34D-13 3.33D-08 XBig12= 9.14D-10 1.19D-05. 3 vectors produced by pass 5 Test12= 1.34D-13 3.33D-08 XBig12= 2.57D-12 6.07D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-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 = 161.9372 Anisotropy = 44.3067 XX= 191.4725 YX= 5.4756 ZX= 0.0000 XY= -4.8678 YY= 154.1477 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 140.1914 Eigenvalues: 140.1914 154.1452 191.4750 2 C Isotropic = 10.1525 Anisotropy = 81.9086 XX= -53.9731 YX= -51.6191 ZX= -0.0000 XY= -90.1287 YY= 19.6724 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 64.7583 Eigenvalues: -97.0192 62.7185 64.7583 3 O Isotropic = 62.6550 Anisotropy = 187.6063 XX= 20.5315 YX= 48.7600 ZX= -0.0000 XY= 165.7215 YY= -20.2924 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 187.7258 Eigenvalues: -109.0465 109.2856 187.7258 4 C Isotropic = 34.2388 Anisotropy = 130.1946 XX= -29.3243 YX= 68.6478 ZX= -0.0000 XY= 65.4166 YY= 11.0055 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 121.0352 Eigenvalues: -79.1590 60.8402 121.0352 5 C Isotropic = 85.6575 Anisotropy = 119.0983 XX= 9.2625 YX= 52.8632 ZX= -0.0000 XY= 45.5580 YY= 82.6537 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 165.0564 Eigenvalues: -15.4280 107.3442 165.0564 6 H Isotropic = 27.4447 Anisotropy = 3.9491 XX= 27.9006 YX= 1.8696 ZX= -0.0000 XY= 2.2461 YY= 28.1322 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 26.3014 Eigenvalues: 25.9553 26.3014 30.0774 7 H Isotropic = 26.9705 Anisotropy = 5.0471 XX= 26.2878 YX= 4.1287 ZX= -0.0000 XY= 0.9029 YY= 28.7715 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 25.8523 Eigenvalues: 24.7240 25.8523 30.3353 8 H Isotropic = 23.9439 Anisotropy = 7.3462 XX= 26.5699 YX= 3.6346 ZX= -0.0000 XY= 3.0424 YY= 23.9347 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 21.3271 Eigenvalues: 21.3271 21.6632 28.8413 9 O Isotropic = -99.6823 Anisotropy = 593.6469 XX= -217.2437 YX= -49.5350 ZX= -0.0000 XY= -8.3778 YY= -377.8856 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 296.0823 Eigenvalues: -382.9457 -212.1836 296.0823 10 H Isotropic = 30.1519 Anisotropy = 7.1765 XX= 32.2400 YX= 4.7870 ZX= 0.0000 XY= 1.0450 YY= 31.7825 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 26.4331 Eigenvalues: 26.4331 29.0863 34.9362 11 H Isotropic = 29.7938 Anisotropy = 6.0698 XX= 30.1593 YX= -1.3902 ZX= -2.4143 XY= -0.3366 YY= 29.1802 ZY= 2.8226 XZ= -2.0350 YZ= 2.7486 ZZ= 30.0418 Eigenvalues: 26.5626 28.9785 33.8403 12 H Isotropic = 29.7938 Anisotropy = 6.0698 XX= 30.1593 YX= -1.3902 ZX= 2.4143 XY= -0.3366 YY= 29.1802 ZY= -2.8226 XZ= 2.0350 YZ= -2.7486 ZZ= 30.0418 Eigenvalues: 26.5626 28.9785 33.8403 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.19093 -19.12777 -10.31849 -10.23828 -10.19141 Alpha occ. eigenvalues -- -10.17315 -1.12892 -1.04505 -0.80317 -0.75366 Alpha occ. eigenvalues -- -0.64164 -0.57354 -0.51405 -0.49192 -0.49148 Alpha occ. eigenvalues -- -0.44813 -0.42857 -0.41932 -0.41863 -0.37323 Alpha occ. eigenvalues -- -0.36584 -0.29802 -0.26432 Alpha virt. eigenvalues -- -0.02898 0.00202 0.01373 0.02222 0.03418 Alpha virt. eigenvalues -- 0.04443 0.04536 0.05195 0.07127 0.07132 Alpha virt. eigenvalues -- 0.08413 0.09997 0.10958 0.11588 0.12983 Alpha virt. eigenvalues -- 0.13079 0.14279 0.15581 0.16746 0.17970 Alpha virt. eigenvalues -- 0.19786 0.20053 0.21449 0.22267 0.22749 Alpha virt. eigenvalues -- 0.22848 0.24992 0.26685 0.27854 0.29897 Alpha virt. eigenvalues -- 0.30016 0.30521 0.32440 0.34030 0.37960 Alpha virt. eigenvalues -- 0.40119 0.40496 0.44267 0.45242 0.46871 Alpha virt. eigenvalues -- 0.48790 0.50032 0.50333 0.53191 0.55277 Alpha virt. eigenvalues -- 0.57352 0.59909 0.61002 0.61416 0.64107 Alpha virt. eigenvalues -- 0.65107 0.66264 0.66829 0.67846 0.70441 Alpha virt. eigenvalues -- 0.73052 0.74377 0.76963 0.79845 0.81098 Alpha virt. eigenvalues -- 0.84066 0.84863 0.87158 0.87294 0.93774 Alpha virt. eigenvalues -- 0.97473 0.99059 0.99999 1.06188 1.06867 Alpha virt. eigenvalues -- 1.07385 1.10667 1.13763 1.16958 1.17173 Alpha virt. eigenvalues -- 1.18720 1.20198 1.21644 1.26241 1.32320 Alpha virt. eigenvalues -- 1.33373 1.38784 1.43123 1.45272 1.48305 Alpha virt. eigenvalues -- 1.52982 1.60464 1.62276 1.64988 1.67169 Alpha virt. eigenvalues -- 1.70314 1.70802 1.72383 1.79009 1.84258 Alpha virt. eigenvalues -- 1.90857 1.94188 1.99117 2.01086 2.01487 Alpha virt. eigenvalues -- 2.11215 2.12323 2.20183 2.22033 2.22784 Alpha virt. eigenvalues -- 2.31045 2.32264 2.35692 2.35696 2.37611 Alpha virt. eigenvalues -- 2.45603 2.53750 2.55523 2.58215 2.61395 Alpha virt. eigenvalues -- 2.65047 2.70444 2.71912 2.75145 2.78885 Alpha virt. eigenvalues -- 2.82852 2.84241 2.87620 3.03311 3.04234 Alpha virt. eigenvalues -- 3.08314 3.18180 3.19200 3.23392 3.24708 Alpha virt. eigenvalues -- 3.29275 3.29332 3.34826 3.36155 3.38303 Alpha virt. eigenvalues -- 3.41114 3.44924 3.46498 3.47342 3.52109 Alpha virt. eigenvalues -- 3.62709 3.67005 3.67313 3.70182 3.73861 Alpha virt. eigenvalues -- 3.86603 3.91928 4.00752 4.18510 4.18721 Alpha virt. eigenvalues -- 4.25864 4.37847 4.82271 4.96597 5.04401 Alpha virt. eigenvalues -- 5.24839 5.38389 5.84291 6.09730 6.75431 Alpha virt. eigenvalues -- 6.86035 6.88234 6.96085 7.01989 7.09474 Alpha virt. eigenvalues -- 7.20304 7.23801 7.46580 7.48195 23.81340 Alpha virt. eigenvalues -- 23.97183 24.09255 24.15242 49.97044 49.99091 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.400386 0.006257 -0.110726 -0.083649 0.004694 0.000413 2 C 0.006257 4.958824 0.206106 -0.081593 0.003594 0.000969 3 O -0.110726 0.206106 8.295996 0.165550 -0.056327 0.008374 4 C -0.083649 -0.081593 0.165550 4.878979 0.535880 -0.035728 5 C 0.004694 0.003594 -0.056327 0.535880 5.109271 0.399600 6 H 0.000413 0.000969 0.008374 -0.035728 0.399600 0.566542 7 H -0.000348 0.002613 -0.003470 -0.014830 0.388284 -0.035411 8 H 0.002660 0.010456 -0.060633 0.424179 -0.048310 -0.006439 9 O 0.023306 0.389272 -0.073677 -0.043114 0.022979 0.000487 10 H 0.480540 -0.098870 0.007107 -0.003408 -0.000504 -0.000001 11 H 0.381479 -0.016257 0.000760 0.000456 0.001265 -0.000002 12 H 0.381479 -0.016257 0.000760 0.000456 0.001265 -0.000002 7 8 9 10 11 12 1 C -0.000348 0.002660 0.023306 0.480540 0.381479 0.381479 2 C 0.002613 0.010456 0.389272 -0.098870 -0.016257 -0.016257 3 O -0.003470 -0.060633 -0.073677 0.007107 0.000760 0.000760 4 C -0.014830 0.424179 -0.043114 -0.003408 0.000456 0.000456 5 C 0.388284 -0.048310 0.022979 -0.000504 0.001265 0.001265 6 H -0.035411 -0.006439 0.000487 -0.000001 -0.000002 -0.000002 7 H 0.557278 0.005972 -0.000318 0.000003 0.000004 0.000004 8 H 0.005972 0.533262 -0.004328 0.000093 -0.000050 -0.000050 9 O -0.000318 -0.004328 8.134444 0.001501 0.000165 0.000165 10 H 0.000003 0.000093 0.001501 0.512110 -0.024323 -0.024323 11 H 0.000004 -0.000050 0.000165 -0.024323 0.535764 -0.025511 12 H 0.000004 -0.000050 0.000165 -0.024323 -0.025511 0.535764 Mulliken charges: 1 1 C -0.486490 2 C 0.634885 3 O -0.379821 4 C 0.256821 5 C -0.361692 6 H 0.101198 7 H 0.100219 8 H 0.143189 9 O -0.450879 10 H 0.150074 11 H 0.146249 12 H 0.146249 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043918 2 C 0.634885 3 O -0.379821 4 C 0.400009 5 C -0.160275 9 O -0.450879 Electronic spatial extent (au): = 661.1301 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8675 Y= 1.6345 Z= 0.0000 Tot= 1.8504 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.0000 YY= -40.1797 ZZ= -36.8158 XY= 0.5373 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.3318 YY= -4.8479 ZZ= -1.4840 XY= 0.5373 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.4254 YYY= 10.5251 ZZZ= 0.0000 XYY= 2.3366 XXY= -1.5074 XXZ= 0.0000 XZZ= -6.1947 YZZ= -3.1088 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -521.4316 YYYY= -285.3315 ZZZZ= -45.4701 XXXY= -91.7409 XXXZ= -0.0000 YYYX= -99.4150 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -132.5353 XXZZ= -108.3814 YYZZ= -57.1707 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -40.7770 N-N= 2.261334679599D+02 E-N=-1.169504102455D+03 KE= 3.054073130812D+02 Symmetry A' KE= 2.928571254117D+02 Symmetry A" KE= 1.255018766948D+01 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C4H6O2\ESSELMAN\20-May-20 25\0\\#N B3LYP/6-311+G(2d,p) NMR\\C4H6O2 syn anti vinyl acetate\\0,1\C \C,1,1.50195337\O,2,1.369837617,1,110.2360602\C,3,1.383649764,2,118.13 22942,1,180.,0\C,4,1.322397471,3,120.0781343,2,180.,0\H,5,1.080559389, 4,119.5032143,3,180.,0\H,5,1.08220763,4,121.8564898,3,0.,0\H,4,1.08088 7638,5,125.3340806,6,0.,0\O,2,1.200850247,1,126.1081652,3,180.,0\H,1,1 .086765723,2,109.4510261,3,180.,0\H,1,1.091677998,2,109.889392,3,-58.9 8513382,0\H,1,1.091677998,2,109.889392,3,58.98513382,0\\Version=ES64L- G16RevC.01\State=1-A'\HF=-306.5749216\RMSD=2.490e-09\Dipole=0.5489685, 0.,-0.4781559\Quadrupole=-3.0009785,-1.1032968,4.1042753,0.,2.1931824, 0.\PG=CS [SG(C4H4O2),X(H2)]\\@ The archive entry for this job was punched. The most important thing in communication is to hear what isn't being said. -- Peter F. Drucker Job cpu time: 0 days 0 hours 2 minutes 59.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 14.4 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Tue May 20 13:16:51 2025.