Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/262425/Gau-389936.inp" -scrdir="/scratch/webmo-1704971/262425/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 389937. 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 28-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; ------------------------------------ C7H5O3N 3-nitrobenzaldehyde isomer 2 ------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 C 5 B7 6 A6 1 D5 0 O 8 B8 5 A7 6 D6 0 H 8 B9 5 A8 6 D7 0 H 4 B10 5 A9 6 D8 0 H 3 B11 4 A10 5 D9 0 H 2 B12 1 A11 6 D10 0 N 1 B13 2 A12 3 D11 0 O 14 B14 1 A13 2 D12 0 O 14 B15 1 A14 2 D13 0 Variables: B1 1.38809 B2 1.39214 B3 1.38702 B4 1.39921 B5 1.38643 B6 1.08222 B7 1.48421 B8 1.20752 B9 1.10871 B10 1.08292 B11 1.0826 B12 1.0807 B13 1.47706 B14 1.22428 B15 1.22404 A1 118.84785 A2 120.20267 A3 120.21087 A4 121.94332 A5 119.76157 A6 119.27869 A7 124.24855 A8 114.84072 A9 118.53454 A10 120.21629 A11 119.42969 A12 119.08245 A13 117.49117 A14 117.59461 D1 0. D2 0. D3 0. D4 180. D5 180. D6 180. D7 0. D8 180. D9 180. D10 180. D11 180. D12 180. D13 0. 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 1.388087 3 6 0 1.219384 0.000000 2.059776 4 6 0 2.408921 0.000000 1.346457 5 6 0 2.390884 0.000000 -0.052632 6 6 0 1.176484 0.000000 -0.733531 7 1 0 1.135284 0.000000 -1.814962 8 6 0 3.657159 0.000000 -0.826860 9 8 0 4.757621 0.000000 -0.329775 10 1 0 3.529693 0.000000 -1.928217 11 1 0 3.366891 0.000000 1.851450 12 1 0 1.233238 0.000000 3.142284 13 1 0 -0.941246 0.000000 1.919094 14 7 0 -1.290836 0.000000 -0.717952 15 8 0 -1.256838 0.000000 -1.941761 16 8 0 -2.313631 0.000000 -0.045515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388087 0.000000 3 C 2.393653 1.392144 0.000000 4 C 2.759682 2.409281 1.387019 0.000000 5 C 2.391463 2.791415 2.415508 1.399206 0.000000 6 C 1.386428 2.425980 2.793636 2.417695 1.392261 7 H 2.140784 3.398292 3.875650 3.408331 2.163870 8 C 3.749467 4.275605 3.778281 2.506273 1.484210 9 O 4.769037 5.058262 4.269552 2.885506 2.382909 10 H 4.022033 4.843202 4.608862 3.461159 2.194243 11 H 3.842372 3.398626 2.157588 1.082924 2.139654 12 H 3.375622 2.144314 1.082597 2.146445 3.398181 13 H 2.137490 1.080700 2.165205 3.398754 3.871794 14 N 1.477062 2.470154 3.743926 4.236742 3.741351 15 O 2.313024 3.559147 4.705739 4.924446 4.107881 16 O 2.314079 2.721783 4.112718 4.923422 4.704520 6 7 8 9 10 6 C 0.000000 7 H 1.082215 0.000000 8 C 2.482430 2.708541 0.000000 9 O 3.603826 3.914985 1.207523 0.000000 10 H 2.639103 2.397085 1.108709 2.015646 0.000000 11 H 3.388217 4.292161 2.693993 2.586866 3.783172 12 H 3.876230 4.958213 4.650752 4.947370 5.566299 13 H 3.394289 4.272605 5.355893 6.126540 5.898398 14 N 2.467369 2.662609 4.949193 6.060901 4.970134 15 O 2.716777 2.395481 5.038886 6.226734 4.786550 16 O 3.557284 3.876333 6.021697 7.076964 6.139137 11 12 13 14 15 11 H 0.000000 12 H 2.493738 0.000000 13 H 4.308668 2.494909 0.000000 14 N 5.319422 4.612198 2.660118 0.000000 15 O 5.980579 5.661094 3.873732 1.224281 0.000000 16 O 5.988891 4.768893 2.396483 1.224043 2.170843 16 16 O 0.000000 Stoichiometry C7H5NO3 Framework group CS[SG(C7H5NO3)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.897428 -0.304288 -0.000000 2 6 0 -0.474972 -1.626527 0.000000 3 6 0 0.890992 -1.895240 0.000000 4 6 0 1.807005 -0.853731 0.000000 5 6 0 1.364019 0.473499 0.000000 6 6 0 0.000000 0.752502 -0.000000 7 1 0 -0.368372 1.770093 -0.000000 8 6 0 2.334593 1.596382 0.000000 9 8 0 3.534137 1.457797 0.000000 10 1 0 1.877982 2.606700 0.000000 11 1 0 2.873223 -1.043216 0.000000 12 1 0 1.233643 -2.922180 0.000000 13 1 0 -1.209958 -2.418807 0.000000 14 7 0 -2.345534 -0.013252 -0.000000 15 8 0 -2.685608 1.162849 -0.000000 16 8 0 -3.115158 -0.965072 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5499041 0.6887318 0.5422654 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 256 symmetry adapted cartesian basis functions of A' symmetry. There are 93 symmetry adapted cartesian basis functions of A" symmetry. There are 234 symmetry adapted basis functions of A' symmetry. There are 93 symmetry adapted basis functions of A" symmetry. 327 basis functions, 502 primitive gaussians, 349 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 557.8514960809 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 327 RedAO= T EigKep= 1.93D-06 NBF= 234 93 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 234 93 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') (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') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (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) = -550.244890983 A.U. after 15 cycles NFock= 15 Conv=0.49D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 327 NBasis= 327 NAE= 39 NBE= 39 NFC= 0 NFV= 0 NROrb= 327 NOA= 39 NOB= 39 NVA= 288 NVB= 288 **** Warning!!: The largest alpha MO coefficient is 0.25204603D+03 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= 16 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= 3.74D-13 3.33D-08 XBig12= 2.08D+02 7.91D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.74D-13 3.33D-08 XBig12= 4.62D-01 3.23D-01. 3 vectors produced by pass 2 Test12= 3.74D-13 3.33D-08 XBig12= 4.28D-03 2.76D-02. 3 vectors produced by pass 3 Test12= 3.74D-13 3.33D-08 XBig12= 1.98D-05 1.36D-03. 3 vectors produced by pass 4 Test12= 3.74D-13 3.33D-08 XBig12= 5.63D-08 8.16D-05. 3 vectors produced by pass 5 Test12= 3.74D-13 3.33D-08 XBig12= 3.27D-10 6.99D-06. 3 vectors produced by pass 6 Test12= 3.74D-13 3.33D-08 XBig12= 3.70D-12 9.95D-07. 1 vectors produced by pass 7 Test12= 3.74D-13 3.33D-08 XBig12= 2.14D-14 3.65D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 22 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 27.5041 Anisotropy = 111.2903 XX= -47.6352 YX= 14.4456 ZX= 0.0000 XY= 16.6981 YY= 28.4498 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 101.6976 Eigenvalues: -50.6988 31.5134 101.6976 2 C Isotropic = 48.4099 Anisotropy = 189.2351 XX= -8.9521 YX= -43.8935 ZX= 0.0000 XY= -19.4386 YY= -20.3848 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 174.5667 Eigenvalues: -46.8463 17.5094 174.5667 3 C Isotropic = 49.3520 Anisotropy = 185.6958 XX= 21.2677 YX= 27.3731 ZX= -0.0000 XY= 30.0118 YY= -46.3609 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 173.1491 Eigenvalues: -56.8937 31.8004 173.1491 4 C Isotropic = 45.1926 Anisotropy = 207.6761 XX= -56.6173 YX= 27.0982 ZX= -0.0000 XY= 16.6804 YY= 8.5517 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 183.6433 Eigenvalues: -63.2869 15.2214 183.6433 5 C Isotropic = 40.3775 Anisotropy = 177.5704 XX= -19.8168 YX= -23.8341 ZX= -0.0000 XY= -28.5385 YY= -17.8084 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 158.7578 Eigenvalues: -45.0182 7.3929 158.7578 6 C Isotropic = 48.8646 Anisotropy = 189.3895 XX= 5.0774 YX= 12.0899 ZX= 0.0000 XY= 8.2839 YY= -33.6079 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 175.1242 Eigenvalues: -36.1265 7.5959 175.1242 7 H Isotropic = 22.9046 Anisotropy = 5.3087 XX= 26.3125 YX= 0.6255 ZX= 0.0000 XY= 0.8171 YY= 22.4784 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 19.9228 Eigenvalues: 19.9228 22.3472 26.4437 8 C Isotropic = -11.7382 Anisotropy = 135.3618 XX= -14.5278 YX= -2.3342 ZX= 0.0000 XY= -2.6412 YY= -99.1897 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 78.5030 Eigenvalues: -99.2628 -14.4548 78.5030 9 O Isotropic = -323.5482 Anisotropy = 1048.6924 XX= -935.4108 YX= 54.0767 ZX= -0.0000 XY= -20.8265 YY= -410.8137 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 375.5801 Eigenvalues: -935.9372 -410.2874 375.5801 10 H Isotropic = 21.3604 Anisotropy = 2.8987 XX= 22.7433 YX= -1.1652 ZX= -0.0000 XY= 2.5103 YY= 22.4700 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 18.8680 Eigenvalues: 18.8680 21.9204 23.2929 11 H Isotropic = 23.2290 Anisotropy = 6.4212 XX= 22.8386 YX= 1.7586 ZX= 0.0000 XY= 1.5168 YY= 26.9356 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 19.9128 Eigenvalues: 19.9128 22.2644 27.5098 12 H Isotropic = 24.1084 Anisotropy = 5.5896 XX= 27.4535 YX= 1.1690 ZX= 0.0000 XY= 1.1619 YY= 24.2725 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 20.5993 Eigenvalues: 20.5993 23.8912 27.8348 13 H Isotropic = 22.9725 Anisotropy = 6.0948 XX= 25.7886 YX= -2.5063 ZX= 0.0000 XY= -1.5800 YY= 23.6880 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 19.4407 Eigenvalues: 19.4407 22.4410 27.0356 14 N Isotropic = -141.8016 Anisotropy = 276.3848 XX= -282.1466 YX= 21.2841 ZX= 0.0000 XY= 20.5625 YY= -185.7130 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 42.4549 Eigenvalues: -286.4907 -181.3689 42.4549 15 O Isotropic = -308.1347 Anisotropy = 727.7714 XX= -445.5343 YX= 106.9749 ZX= -0.0000 XY= -99.0280 YY= -655.9160 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 177.0463 Eigenvalues: -655.9910 -445.4592 177.0463 16 O Isotropic = -309.3056 Anisotropy = 729.1329 XX= -481.3156 YX= -179.4036 ZX= 0.0000 XY= 23.0848 YY= -623.3843 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 176.7830 Eigenvalues: -657.9660 -446.7338 176.7830 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') (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") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (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 -- -19.17901 -19.17896 -19.14689 -14.57391 -10.28598 Alpha occ. eigenvalues -- -10.26400 -10.23201 -10.23068 -10.22588 -10.22489 Alpha occ. eigenvalues -- -10.22222 -1.25514 -1.08229 -1.07724 -0.92318 Alpha occ. eigenvalues -- -0.83811 -0.81258 -0.73047 -0.69149 -0.64864 Alpha occ. eigenvalues -- -0.60082 -0.57234 -0.56023 -0.54452 -0.53728 Alpha occ. eigenvalues -- -0.51853 -0.49616 -0.47848 -0.46283 -0.44357 Alpha occ. eigenvalues -- -0.41697 -0.40698 -0.40490 -0.33988 -0.33732 Alpha occ. eigenvalues -- -0.32070 -0.31087 -0.30710 -0.28931 Alpha virt. eigenvalues -- -0.12070 -0.09715 -0.04397 -0.00863 0.00292 Alpha virt. eigenvalues -- 0.00467 0.02002 0.02480 0.03616 0.04000 Alpha virt. eigenvalues -- 0.04906 0.06419 0.06780 0.07368 0.07700 Alpha virt. eigenvalues -- 0.09426 0.10669 0.10755 0.11837 0.12073 Alpha virt. eigenvalues -- 0.12337 0.12603 0.12824 0.14035 0.14697 Alpha virt. eigenvalues -- 0.15346 0.16085 0.16959 0.17091 0.17399 Alpha virt. eigenvalues -- 0.17707 0.18992 0.19349 0.20157 0.20221 Alpha virt. eigenvalues -- 0.20595 0.20766 0.22186 0.22952 0.23103 Alpha virt. eigenvalues -- 0.24147 0.24684 0.25171 0.25745 0.26195 Alpha virt. eigenvalues -- 0.26788 0.27584 0.28354 0.28824 0.29853 Alpha virt. eigenvalues -- 0.30432 0.30887 0.31884 0.33150 0.33327 Alpha virt. eigenvalues -- 0.36152 0.37764 0.38044 0.39440 0.40673 Alpha virt. eigenvalues -- 0.42991 0.43466 0.45072 0.45587 0.46689 Alpha virt. eigenvalues -- 0.48711 0.49287 0.49878 0.50271 0.51254 Alpha virt. eigenvalues -- 0.51588 0.53219 0.54166 0.57049 0.57377 Alpha virt. eigenvalues -- 0.58940 0.59051 0.59461 0.60436 0.60494 Alpha virt. eigenvalues -- 0.62790 0.63773 0.65371 0.66555 0.67257 Alpha virt. eigenvalues -- 0.67796 0.69476 0.71175 0.71947 0.73979 Alpha virt. eigenvalues -- 0.74306 0.76035 0.77301 0.77939 0.78112 Alpha virt. eigenvalues -- 0.79155 0.79183 0.82657 0.83357 0.84627 Alpha virt. eigenvalues -- 0.85161 0.87656 0.88180 0.90154 0.93841 Alpha virt. eigenvalues -- 0.97908 0.97957 0.98995 1.02414 1.03489 Alpha virt. eigenvalues -- 1.04200 1.05556 1.06161 1.06576 1.10885 Alpha virt. eigenvalues -- 1.11044 1.11313 1.12009 1.13999 1.14030 Alpha virt. eigenvalues -- 1.15044 1.16909 1.18195 1.20053 1.21047 Alpha virt. eigenvalues -- 1.22390 1.25054 1.26011 1.26831 1.28507 Alpha virt. eigenvalues -- 1.28895 1.30152 1.31227 1.32156 1.32850 Alpha virt. eigenvalues -- 1.35803 1.39741 1.44168 1.47148 1.48474 Alpha virt. eigenvalues -- 1.49950 1.51733 1.54121 1.58517 1.58957 Alpha virt. eigenvalues -- 1.59777 1.62635 1.63151 1.65201 1.68244 Alpha virt. eigenvalues -- 1.68889 1.70856 1.72925 1.74375 1.74977 Alpha virt. eigenvalues -- 1.78909 1.83049 1.83529 1.87229 1.87725 Alpha virt. eigenvalues -- 1.87848 1.89096 1.91575 2.01783 2.02489 Alpha virt. eigenvalues -- 2.05871 2.09142 2.14881 2.16460 2.25314 Alpha virt. eigenvalues -- 2.26602 2.33712 2.36921 2.46308 2.51157 Alpha virt. eigenvalues -- 2.52112 2.57379 2.59175 2.59356 2.60147 Alpha virt. eigenvalues -- 2.66105 2.67378 2.67800 2.69803 2.73499 Alpha virt. eigenvalues -- 2.74210 2.79256 2.79434 2.81262 2.81565 Alpha virt. eigenvalues -- 2.85037 2.85503 2.88654 2.90542 3.04572 Alpha virt. eigenvalues -- 3.05058 3.06105 3.08565 3.10715 3.12158 Alpha virt. eigenvalues -- 3.15526 3.20985 3.23560 3.23792 3.25696 Alpha virt. eigenvalues -- 3.28337 3.29956 3.31607 3.35955 3.37918 Alpha virt. eigenvalues -- 3.40300 3.42526 3.42763 3.43651 3.47416 Alpha virt. eigenvalues -- 3.50781 3.53477 3.53526 3.55619 3.56132 Alpha virt. eigenvalues -- 3.57660 3.58676 3.61316 3.63024 3.63213 Alpha virt. eigenvalues -- 3.71898 3.73319 3.76280 3.76747 3.77965 Alpha virt. eigenvalues -- 3.86441 3.87607 3.88778 3.89816 3.92507 Alpha virt. eigenvalues -- 3.97359 3.99735 4.07996 4.11697 4.16074 Alpha virt. eigenvalues -- 4.30047 4.42168 4.52884 4.59342 4.63312 Alpha virt. eigenvalues -- 4.76160 4.79710 4.81189 4.84927 4.99303 Alpha virt. eigenvalues -- 5.00705 5.01911 5.02474 5.04329 5.09438 Alpha virt. eigenvalues -- 5.21996 5.27234 5.47201 5.50379 5.97638 Alpha virt. eigenvalues -- 6.02969 6.32398 6.70502 6.72466 6.76778 Alpha virt. eigenvalues -- 6.79858 6.82570 6.84581 6.90585 6.94257 Alpha virt. eigenvalues -- 6.98913 7.02813 7.15610 7.19548 7.23065 Alpha virt. eigenvalues -- 7.24757 7.28130 23.64225 23.92585 23.98351 Alpha virt. eigenvalues -- 24.05660 24.08321 24.15000 24.17307 35.54724 Alpha virt. eigenvalues -- 49.93158 49.97542 50.04281 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 13.130176 -0.163976 -0.000697 -0.827877 -2.001917 -2.820811 2 C -0.163976 9.242217 0.592941 -0.515292 -1.134137 -2.841345 3 C -0.000697 0.592941 6.889012 -0.323081 0.207511 -1.495196 4 C -0.827877 -0.515292 -0.323081 7.397482 0.326366 0.229930 5 C -2.001917 -1.134137 0.207511 0.326366 8.077649 0.437666 6 C -2.820811 -2.841345 -1.495196 0.229930 0.437666 11.842655 7 H 0.043412 0.032054 0.001274 -0.007692 -0.108164 0.387503 8 C -0.958348 0.264731 -0.045804 -0.178710 -0.507231 0.414887 9 O 0.058303 -0.006503 0.049847 -0.189445 0.033434 -0.007366 10 H 0.163016 0.018187 -0.002802 -0.066192 -0.198710 0.037342 11 H -0.004978 0.026144 -0.070808 0.415583 -0.035280 0.019149 12 H 0.018294 -0.062741 0.445108 -0.091273 0.034773 -0.004593 13 H -0.089732 0.484265 -0.079678 0.009938 0.007714 0.019926 14 N -0.061535 -0.147855 -0.020302 0.067972 -0.090883 0.236794 15 O -0.479012 0.074996 0.010422 -0.043760 0.130036 0.232861 16 O -0.468391 0.276563 0.107880 0.004792 0.072668 -0.040730 7 8 9 10 11 12 1 C 0.043412 -0.958348 0.058303 0.163016 -0.004978 0.018294 2 C 0.032054 0.264731 -0.006503 0.018187 0.026144 -0.062741 3 C 0.001274 -0.045804 0.049847 -0.002802 -0.070808 0.445108 4 C -0.007692 -0.178710 -0.189445 -0.066192 0.415583 -0.091273 5 C -0.108164 -0.507231 0.033434 -0.198710 -0.035280 0.034773 6 C 0.387503 0.414887 -0.007366 0.037342 0.019149 -0.004593 7 H 0.503696 0.000490 0.000506 0.009043 -0.000227 0.000083 8 C 0.000490 6.079348 0.383285 0.380877 -0.007470 0.002561 9 O 0.000506 0.383285 8.123508 -0.061151 0.007402 0.000122 10 H 0.009043 0.380877 -0.061151 0.626605 0.000348 0.000030 11 H -0.000227 -0.007470 0.007402 0.000348 0.519209 -0.004753 12 H 0.000083 0.002561 0.000122 0.000030 -0.004753 0.560605 13 H -0.000262 0.002114 -0.000003 -0.000006 -0.000256 -0.004686 14 N -0.017706 -0.015672 -0.000145 -0.002526 0.000314 -0.000248 15 O 0.008708 0.033565 -0.000025 0.000559 0.000014 0.000049 16 O 0.000271 0.005605 0.000011 -0.000036 -0.000014 0.000123 13 14 15 16 1 C -0.089732 -0.061535 -0.479012 -0.468391 2 C 0.484265 -0.147855 0.074996 0.276563 3 C -0.079678 -0.020302 0.010422 0.107880 4 C 0.009938 0.067972 -0.043760 0.004792 5 C 0.007714 -0.090883 0.130036 0.072668 6 C 0.019926 0.236794 0.232861 -0.040730 7 H -0.000262 -0.017706 0.008708 0.000271 8 C 0.002114 -0.015672 0.033565 0.005605 9 O -0.000003 -0.000145 -0.000025 0.000011 10 H -0.000006 -0.002526 0.000559 -0.000036 11 H -0.000256 0.000314 0.000014 -0.000014 12 H -0.004686 -0.000248 0.000049 0.000123 13 H 0.508579 -0.009584 0.000215 0.004355 14 N -0.009584 6.295339 0.406141 0.412611 15 O 0.000215 0.406141 7.818994 -0.053605 16 O 0.004355 0.412611 -0.053605 7.820000 Mulliken charges: 1 1 C 0.464072 2 C -0.140248 3 C -0.265627 4 C -0.208742 5 C 0.748504 6 C -0.648672 7 H 0.147013 8 C 0.145772 9 O -0.391779 10 H 0.095415 11 H 0.135621 12 H 0.106547 13 H 0.147100 14 N -0.052713 15 O -0.140158 16 O -0.142103 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.464072 2 C 0.006852 3 C -0.159080 4 C -0.073121 5 C 0.748504 6 C -0.501660 8 C 0.241187 9 O -0.391779 14 N -0.052713 15 O -0.140158 16 O -0.142103 Electronic spatial extent (au): = 1889.2430 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4213 Y= -1.7964 Z= 0.0000 Tot= 2.2907 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.8196 YY= -56.6130 ZZ= -62.6359 XY= -4.5318 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.1301 YY= 12.0765 ZZ= 6.0536 XY= -4.5318 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.2105 YYY= -5.1310 ZZZ= -0.0000 XYY= 2.1033 XXY= -26.2776 XXZ= 0.0000 XZZ= -7.0310 YZZ= 4.3961 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2068.2933 YYYY= -571.7098 ZZZZ= -64.0530 XXXY= -235.3459 XXXZ= -0.0000 YYYX= -124.3938 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -426.0278 XXZZ= -281.6349 YYZZ= -121.9648 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -36.8548 N-N= 5.578514960809D+02 E-N=-2.401929558914D+03 KE= 5.482408996348D+02 Symmetry A' KE= 5.291773910419D+02 Symmetry A" KE= 1.906350859287D+01 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C7H5N1O3\ESSELMAN\28-May- 2025\0\\#N B3LYP/6-311+G(2d,p) NMR\\C7H5O3N 3-nitrobenzaldehyde isomer 2\\0,1\C\C,1,1.388086829\C,2,1.392143788,1,118.8478458\C,3,1.38701867 8,2,120.2026694,1,0.,0\C,4,1.399205514,3,120.210866,2,0.,0\C,1,1.38642 7827,2,121.9433174,3,0.,0\H,6,1.082215031,1,119.7615656,2,180.,0\C,5,1 .484210269,6,119.278695,1,180.,0\O,8,1.207522923,5,124.2485458,6,180., 0\H,8,1.108709189,5,114.8407249,6,0.,0\H,4,1.082924461,5,118.5345439,6 ,180.,0\H,3,1.082596634,4,120.2162884,5,180.,0\H,2,1.080699782,1,119.4 296856,6,180.,0\N,1,1.477062267,2,119.0824535,3,180.,0\O,14,1.22428096 8,1,117.4911704,2,180.,0\O,14,1.224043469,1,117.594614,2,0.,0\\Version =ES64L-G16RevC.01\State=1-A'\HF=-550.244891\RMSD=4.863e-09\Dipole=0.31 75702,0.,0.8434257\Quadrupole=-13.3526592,4.5006891,8.8519701,0.,-3.76 55834,0.\PG=CS [SG(C7H5N1O3)]\\@ The archive entry for this job was punched. I LOVE THOSE WHO LONG FOR THE IMPOSSIBLE. -- GOETHE Job cpu time: 0 days 0 hours 13 minutes 24.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 53.2 seconds. File lengths (MBytes): RWF= 66 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Wed May 28 13:47:19 2025.