Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385080/Gau-39333.inp" -scrdir="/scratch/webmo-1704971/385080/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 39334. 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 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; ------------- C3H6O acetone ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 O 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 1.51507 B2 1.51507 B3 1.0882 B4 1.09391 B5 1.09391 B6 1.21049 B7 1.0882 B8 1.09391 B9 1.09391 A1 116.6811 A2 110.06728 A3 110.22301 A4 110.22301 A5 121.65945 A6 110.06728 A7 110.22301 A8 110.22301 D1 180. D2 -58.84003 D3 58.84003 D4 180. D5 180. D6 -58.84003 D7 58.84003 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 1.515074 3 6 0 1.353748 0.000000 2.195379 4 1 0 1.228413 0.000000 3.276337 5 1 0 1.930110 -0.878380 1.890599 6 1 0 1.930110 0.878380 1.890599 7 8 0 -1.030347 0.000000 2.150422 8 1 0 -1.022136 0.000000 -0.373387 9 1 0 0.531127 0.878380 -0.378137 10 1 0 0.531127 -0.878380 -0.378137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515074 0.000000 3 C 2.579210 1.515074 0.000000 4 H 3.499055 2.147334 1.088200 0.000000 5 H 2.840993 2.153577 1.093908 1.784433 0.000000 6 H 2.840993 2.153577 1.093908 1.784433 1.756760 7 O 2.384519 1.210488 2.384519 2.523822 3.098929 8 H 1.088200 2.147334 3.499055 4.287826 3.822687 9 H 1.093908 2.153577 2.840993 3.822687 3.192259 10 H 1.093908 2.153577 2.840993 3.822687 2.665392 6 7 8 9 10 6 H 0.000000 7 O 3.098929 0.000000 8 H 3.822687 2.523822 0.000000 9 H 2.665392 3.098929 1.784433 0.000000 10 H 3.192259 3.098929 1.784433 1.756760 0.000000 Stoichiometry C3H6O Framework group C2V[C2(CO),SGV(C2H2),X(H4)] Deg. of freedom 8 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.289605 -0.611337 2 6 0 0.000000 0.000000 0.183879 3 6 0 0.000000 1.289605 -0.611337 4 1 0 -0.000000 2.143913 0.062708 5 1 0 0.878380 1.332696 -1.261896 6 1 0 -0.878380 1.332696 -1.261896 7 8 0 0.000000 0.000000 1.394367 8 1 0 -0.000000 -2.143913 0.062708 9 1 0 -0.878380 -1.332696 -1.261896 10 1 0 0.878380 -1.332696 -1.261896 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1887804 8.5010706 4.9147194 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A1 symmetry. There are 19 symmetry adapted cartesian basis functions of A2 symmetry. There are 27 symmetry adapted cartesian basis functions of B1 symmetry. There are 44 symmetry adapted cartesian basis functions of B2 symmetry. There are 56 symmetry adapted basis functions of A1 symmetry. There are 19 symmetry adapted basis functions of A2 symmetry. There are 27 symmetry adapted basis functions of B1 symmetry. There are 42 symmetry adapted basis functions of B2 symmetry. 144 basis functions, 216 primitive gaussians, 152 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.4207376115 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.04D-04 NBF= 56 19 27 42 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 56 19 27 42 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 (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (A1) (B1) (A2) (B2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B1) (A2) (A2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (A2) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=70215724. 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) = -193.222850263 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0042 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 144 NBasis= 144 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 144 NOA= 16 NOB= 16 NVA= 128 NVB= 128 **** Warning!!: The largest alpha MO coefficient is 0.39298073D+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=72208700. 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= 6.83D-14 3.33D-08 XBig12= 6.03D+00 1.75D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 6.83D-14 3.33D-08 XBig12= 7.75D-02 1.82D-01. 3 vectors produced by pass 2 Test12= 6.83D-14 3.33D-08 XBig12= 2.92D-04 8.68D-03. 3 vectors produced by pass 3 Test12= 6.83D-14 3.33D-08 XBig12= 6.36D-07 3.71D-04. 3 vectors produced by pass 4 Test12= 6.83D-14 3.33D-08 XBig12= 1.64D-09 1.51D-05. 3 vectors produced by pass 5 Test12= 6.83D-14 3.33D-08 XBig12= 1.70D-12 4.42D-07. InvSVY: IOpt=1 It= 1 EMax= 2.22D-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 = 152.3476 Anisotropy = 57.1398 XX= 133.9537 YX= 0.0000 ZX= -0.0000 XY= -0.0000 YY= 186.0835 ZY= 7.9849 XZ= -0.0000 YZ= 22.5328 ZZ= 137.0057 Eigenvalues: 132.6484 133.9537 190.4408 2 C Isotropic = -27.7923 Anisotropy = 188.7163 XX= 98.0186 YX= 0.0000 ZX= -0.0000 XY= 0.0000 YY= -111.6539 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= -69.7415 Eigenvalues: -111.6539 -69.7415 98.0186 3 C Isotropic = 152.3476 Anisotropy = 57.1398 XX= 133.9537 YX= -0.0000 ZX= 0.0000 XY= 0.0000 YY= 186.0835 ZY= -7.9849 XZ= -0.0000 YZ= -22.5328 ZZ= 137.0057 Eigenvalues: 132.6484 133.9537 190.4408 4 H Isotropic = 30.0670 Anisotropy = 5.9836 XX= 27.4553 YX= -0.0000 ZX= 0.0000 XY= 0.0000 YY= 33.2064 ZY= 4.3476 XZ= 0.0000 YZ= -0.4295 ZZ= 29.5394 Eigenvalues: 27.4553 28.6897 34.0561 5 H Isotropic = 29.7521 Anisotropy = 4.0222 XX= 30.2088 YX= 0.7357 ZX= -2.9137 XY= 1.3955 YY= 29.9804 ZY= -1.2142 XZ= -1.7957 YZ= 0.8636 ZZ= 29.0671 Eigenvalues: 27.1140 29.7089 32.4336 6 H Isotropic = 29.7521 Anisotropy = 4.0222 XX= 30.2088 YX= -0.7357 ZX= 2.9137 XY= -1.3955 YY= 29.9804 ZY= -1.2142 XZ= 1.7957 YZ= 0.8636 ZZ= 29.0671 Eigenvalues: 27.1140 29.7089 32.4336 7 O Isotropic = -339.3815 Anisotropy = 963.3414 XX= 302.8461 YX= 0.0000 ZX= 0.0000 XY= -0.0000 YY= -415.0348 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= -905.9558 Eigenvalues: -905.9558 -415.0348 302.8461 8 H Isotropic = 30.0670 Anisotropy = 5.9836 XX= 27.4553 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= 33.2064 ZY= -4.3476 XZ= 0.0000 YZ= 0.4295 ZZ= 29.5394 Eigenvalues: 27.4553 28.6897 34.0561 9 H Isotropic = 29.7521 Anisotropy = 4.0222 XX= 30.2088 YX= 0.7357 ZX= 2.9137 XY= 1.3955 YY= 29.9804 ZY= 1.2142 XZ= 1.7957 YZ= -0.8636 ZZ= 29.0671 Eigenvalues: 27.1140 29.7089 32.4336 10 H Isotropic = 29.7521 Anisotropy = 4.0222 XX= 30.2088 YX= -0.7357 ZX= -2.9137 XY= -1.3955 YY= 29.9804 ZY= 1.2142 XZ= -1.7957 YZ= -0.8636 ZZ= 29.0671 Eigenvalues: 27.1140 29.7089 32.4336 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) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (B1) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B1) (A1) (A2) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.11721 -10.26766 -10.17926 -10.17924 -1.05149 Alpha occ. eigenvalues -- -0.77736 -0.71889 -0.54052 -0.46959 -0.46856 Alpha occ. eigenvalues -- -0.46024 -0.41162 -0.40546 -0.38824 -0.36064 Alpha occ. eigenvalues -- -0.25860 Alpha virt. eigenvalues -- -0.02718 -0.00376 0.02618 0.04207 0.04478 Alpha virt. eigenvalues -- 0.05248 0.06644 0.07395 0.08660 0.09884 Alpha virt. eigenvalues -- 0.10213 0.11367 0.13212 0.14808 0.15319 Alpha virt. eigenvalues -- 0.19098 0.20248 0.21260 0.22044 0.25361 Alpha virt. eigenvalues -- 0.25597 0.27797 0.28727 0.30554 0.36718 Alpha virt. eigenvalues -- 0.37884 0.39395 0.42924 0.43728 0.46006 Alpha virt. eigenvalues -- 0.47576 0.49384 0.52534 0.55523 0.57875 Alpha virt. eigenvalues -- 0.57919 0.59210 0.63117 0.64353 0.64771 Alpha virt. eigenvalues -- 0.66649 0.66695 0.71196 0.75402 0.79391 Alpha virt. eigenvalues -- 0.89308 0.96494 0.97135 0.97779 1.02263 Alpha virt. eigenvalues -- 1.02355 1.07446 1.09797 1.10963 1.16464 Alpha virt. eigenvalues -- 1.20760 1.21263 1.21265 1.27238 1.27260 Alpha virt. eigenvalues -- 1.43966 1.44680 1.44768 1.46682 1.61705 Alpha virt. eigenvalues -- 1.63860 1.67045 1.78207 1.81119 1.84806 Alpha virt. eigenvalues -- 1.87827 1.89987 1.93568 1.94327 2.17609 Alpha virt. eigenvalues -- 2.18252 2.18367 2.24738 2.26368 2.30100 Alpha virt. eigenvalues -- 2.32431 2.34861 2.40388 2.40540 2.49966 Alpha virt. eigenvalues -- 2.55331 2.59694 2.64336 2.66139 2.66999 Alpha virt. eigenvalues -- 2.79636 2.79858 2.88603 3.00646 3.05386 Alpha virt. eigenvalues -- 3.16939 3.19525 3.23539 3.29596 3.30719 Alpha virt. eigenvalues -- 3.37054 3.39334 3.46458 3.49962 3.51747 Alpha virt. eigenvalues -- 3.53869 3.61115 3.61956 3.73008 3.82168 Alpha virt. eigenvalues -- 4.16726 4.22110 4.22400 4.24652 4.27951 Alpha virt. eigenvalues -- 4.49334 5.07102 5.29983 5.98116 6.81222 Alpha virt. eigenvalues -- 6.83810 7.05449 7.21212 7.24133 23.90996 Alpha virt. eigenvalues -- 23.95505 24.05591 49.99485 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.228402 0.279908 -0.219307 0.002755 0.001600 0.001600 2 C 0.279908 4.751434 0.279908 -0.051711 -0.024946 -0.024946 3 C -0.219307 0.279908 5.228402 0.429394 0.388103 0.388103 4 H 0.002755 -0.051711 0.429394 0.517310 -0.023015 -0.023015 5 H 0.001600 -0.024946 0.388103 -0.023015 0.560225 -0.033186 6 H 0.001600 -0.024946 0.388103 -0.023015 -0.033186 0.560225 7 O -0.108438 0.478429 -0.108438 0.005777 0.001445 0.001445 8 H 0.429394 -0.051711 0.002755 -0.000267 -0.000019 -0.000019 9 H 0.388103 -0.024946 0.001600 -0.000019 -0.000271 0.000990 10 H 0.388103 -0.024946 0.001600 -0.000019 0.000990 -0.000271 7 8 9 10 1 C -0.108438 0.429394 0.388103 0.388103 2 C 0.478429 -0.051711 -0.024946 -0.024946 3 C -0.108438 0.002755 0.001600 0.001600 4 H 0.005777 -0.000267 -0.000019 -0.000019 5 H 0.001445 -0.000019 -0.000271 0.000990 6 H 0.001445 -0.000019 0.000990 -0.000271 7 O 8.152321 0.005777 0.001445 0.001445 8 H 0.005777 0.517310 -0.023015 -0.023015 9 H 0.001445 -0.023015 0.560225 -0.033186 10 H 0.001445 -0.023015 -0.033186 0.560225 Mulliken charges: 1 1 C -0.392120 2 C 0.413527 3 C -0.392120 4 H 0.142812 5 H 0.129074 6 H 0.129074 7 O -0.431208 8 H 0.142812 9 H 0.129074 10 H 0.129074 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008840 2 C 0.413527 3 C 0.008840 7 O -0.431208 Electronic spatial extent (au): = 293.3257 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -3.1051 Tot= 3.1051 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.4577 YY= -23.8771 ZZ= -29.3821 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4480 YY= 2.0285 ZZ= -3.4765 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= -3.3537 XYY= -0.0000 XXY= 0.0000 XXZ= -0.2592 XZZ= -0.0000 YZZ= 0.0000 YYZ= 1.8054 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -38.3218 YYYY= -200.0457 ZZZZ= -158.3416 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -40.9083 XXZZ= -28.3230 YYZZ= -59.9641 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 1.194207376115D+02 E-N=-6.898233173766D+02 KE= 1.924176218735D+02 Symmetry A1 KE= 1.404331087132D+02 Symmetry A2 KE= 2.055085190364D+00 Symmetry B1 KE= 5.657006563482D+00 Symmetry B2 KE= 4.427242140647D+01 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-4\SP\RB3LYP\6-311+G(2d,p)\C3H6O1\ESSELMAN\15-May-20 26\0\\#N B3LYP/6-311+G(2d,p) NMR\\C3H6O acetone\\0,1\C\C,1,1.515074105 \C,2,1.515074105,1,116.6810997\H,3,1.088199807,2,110.0672758,1,180.,0\ H,3,1.093908255,2,110.2230101,1,-58.84002733,0\H,3,1.093908255,2,110.2 230101,1,58.84002733,0\O,2,1.210488,1,121.6594501,3,180.,0\H,1,1.08819 9807,2,110.0672758,3,180.,0\H,1,1.093908255,2,110.2230101,3,-58.840027 33,0\H,1,1.093908255,2,110.2230101,3,58.84002733,0\\Version=ES64L-G16R evC.01\State=1-A1\HF=-193.2228503\RMSD=5.903e-09\Dipole=1.0398481,0.,- 0.6412071\Quadrupole=-1.4571543,1.0765179,0.3806364,0.,1.8285225,0.\PG =C02V [C2(C1O1),SGV(C2H2),X(H4)]\\@ The archive entry for this job was punched. IF IT HAPPENS, IT MUST BE POSSIBLE. -- THE UNNAMED LAW FROM PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 1 minutes 16.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 6.7 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Fri May 15 17:00:06 2026.