Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/262250/Gau-33062.inp" -scrdir="/scratch/webmo-1704971/262250/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 33063. 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 23-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; ----------------------------- C7H5O4N o-nitrobenzoic acid 1 ----------------------------- 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 H 5 B7 6 A6 1 D5 0 H 4 B8 5 A7 6 D6 0 C 3 B9 4 A8 5 D7 0 O 10 B10 3 A9 4 D8 0 H 11 B11 10 A10 3 D9 0 O 10 B12 3 A11 4 D10 0 N 2 B13 1 A12 6 D11 0 O 14 B14 2 A13 1 D12 0 O 14 B15 2 A14 1 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.3863 B2 1.39608 B3 1.39321 B4 1.38989 B5 1.38891 B6 1.08264 B7 1.08283 B8 1.08226 B9 1.49842 B10 1.34733 B11 0.97055 B12 1.20284 B13 1.47542 B14 1.2231 B15 1.22363 B16 1.08105 A1 121.89095 A2 117.90346 A3 120.85346 A4 119.25414 A5 119.66552 A6 120.17104 A7 120.68805 A8 117.08404 A9 112.36783 A10 107.34946 A11 123.68867 A12 117.05078 A13 117.18666 A14 117.36545 A15 119.14784 D1 1.58732 D2 -0.95673 D3 -1.12892 D4 -179.30744 D5 -179.59797 D6 179.34827 D7 176.67425 D8 -129.63611 D9 -178.4111 D10 45.79596 D11 174.73682 D12 -141.75257 D13 36.16508 D14 179.98138 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 1.386303 3 6 0 1.185347 0.000000 2.123857 4 6 0 2.389148 0.034106 1.423327 5 6 0 2.404998 0.047105 0.033587 6 6 0 1.211534 0.023874 -0.678739 7 1 0 1.219116 0.035397 -1.761288 8 1 0 3.351717 0.072330 -0.491403 9 1 0 3.313405 0.041403 1.986345 10 6 0 1.267425 -0.089105 3.617372 11 8 0 0.495981 -1.075105 4.115355 12 1 0 0.583664 -1.051160 5.081640 13 8 0 2.005141 0.585374 4.286451 14 7 0 -1.310594 0.094732 2.057293 15 8 0 -1.370863 0.774368 3.072401 16 8 0 -2.254395 -0.479995 1.531752 17 1 0 -0.944156 -0.000307 -0.526543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386303 0.000000 3 C 2.432245 1.396078 0.000000 4 C 2.781196 2.389678 1.393212 0.000000 5 C 2.405694 2.759724 2.420536 1.389891 0.000000 6 C 1.388910 2.394323 2.802819 2.409472 1.390073 7 H 2.142342 3.375621 3.885452 3.392749 2.151285 8 H 3.388320 3.842527 3.396759 2.143407 1.082833 9 H 3.863409 3.367554 2.132898 1.082263 2.153717 10 C 3.834017 2.567484 1.498421 2.467241 3.762465 11 O 4.282288 2.974823 2.365828 3.472959 4.643762 12 H 5.221940 3.886015 3.196160 4.221472 5.477799 13 O 4.768324 3.574089 2.385695 2.940890 4.305400 14 N 2.441124 1.475418 2.498625 3.754155 4.231227 15 O 3.452327 2.306911 2.834360 4.171944 4.901064 16 O 2.767482 2.309512 3.523182 4.673172 4.922629 17 H 1.081054 2.133169 3.399912 3.861876 3.396001 6 7 8 9 10 6 C 0.000000 7 H 1.082637 0.000000 8 H 2.148912 2.482329 0.000000 9 H 3.394236 4.293114 2.478237 0.000000 10 C 4.297959 5.380317 4.610029 2.619793 0.000000 11 O 4.970222 6.024206 5.540221 3.703668 1.347334 12 H 5.893376 6.957734 6.323223 4.269196 1.880734 13 O 5.059467 6.123353 4.990428 2.701471 1.202836 14 N 3.721831 4.580886 5.313521 4.624851 3.018911 15 O 4.615525 5.533409 5.957879 4.864065 2.828983 16 O 4.141596 4.814043 5.985542 5.610606 4.111669 17 H 2.161191 2.491106 4.296630 4.944003 4.697979 11 12 13 14 15 11 O 0.000000 12 H 0.970550 0.000000 13 O 2.250340 2.308933 0.000000 14 N 2.977893 3.748060 4.025416 0.000000 15 O 2.827262 3.345111 3.592637 1.223103 0.000000 16 O 3.820173 4.580667 5.183341 1.223628 2.174317 17 H 4.977590 5.906796 5.675059 2.611421 3.706022 16 17 16 O 0.000000 17 H 2.486646 0.000000 Stoichiometry C7H5NO4 Framework group C1[X(C7H5NO4)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.772507 0.995739 0.005079 2 6 0 -0.440751 0.611654 -0.022113 3 6 0 -0.059877 -0.731303 -0.001233 4 6 0 -1.066528 -1.694346 0.014321 5 6 0 -2.406320 -1.324836 0.029062 6 6 0 -2.760085 0.019467 0.030661 7 1 0 -3.802447 0.311846 0.040606 8 1 0 -3.173034 -2.089362 0.042382 9 1 0 -0.781349 -2.738320 0.023546 10 6 0 1.354600 -1.221864 0.060968 11 8 0 2.072959 -0.595906 1.013567 12 1 0 2.976337 -0.948404 0.973299 13 8 0 1.775149 -2.131532 -0.604207 14 7 0 0.563552 1.682472 -0.169028 15 8 0 1.536958 1.443338 -0.869939 16 8 0 0.335156 2.748014 0.387497 17 1 0 -2.017336 2.048559 -0.012441 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1929598 1.0614664 0.6137867 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 378 symmetry adapted cartesian basis functions of A symmetry. There are 354 symmetry adapted basis functions of A symmetry. 354 basis functions, 544 primitive gaussians, 378 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 685.1659672694 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 354 RedAO= T EigKep= 1.44D-06 NBF= 354 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354 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. 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) = -625.513506144 A.U. after 16 cycles NFock= 16 Conv=0.43D-08 -V/T= 2.0036 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 354 NBasis= 354 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 354 NOA= 43 NOB= 43 NVA= 311 NVB= 311 **** Warning!!: The largest alpha MO coefficient is 0.16804270D+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= 17 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= 4.46D-13 3.33D-08 XBig12= 1.86D+02 4.51D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 4.46D-13 3.33D-08 XBig12= 3.72D-01 2.25D-01. 3 vectors produced by pass 2 Test12= 4.46D-13 3.33D-08 XBig12= 2.58D-03 2.18D-02. 3 vectors produced by pass 3 Test12= 4.46D-13 3.33D-08 XBig12= 1.64D-05 8.98D-04. 3 vectors produced by pass 4 Test12= 4.46D-13 3.33D-08 XBig12= 8.34D-08 8.04D-05. 3 vectors produced by pass 5 Test12= 4.46D-13 3.33D-08 XBig12= 6.92D-10 6.81D-06. 3 vectors produced by pass 6 Test12= 4.46D-13 3.33D-08 XBig12= 2.35D-12 4.36D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 21 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 53.2484 Anisotropy = 175.6724 XX= 23.3550 YX= 9.0984 ZX= 3.7815 XY= 26.6101 YY= -33.9367 ZY= 4.9127 XZ= -3.7453 YZ= 0.4968 ZZ= 170.3271 Eigenvalues: -39.0775 28.4594 170.3634 2 C Isotropic = 24.3448 Anisotropy = 117.5361 XX= -9.1309 YX= -36.6325 ZX= 6.7554 XY= -21.8147 YY= -15.2587 ZY= 9.5549 XZ= -29.2337 YZ= 27.3593 ZZ= 97.4239 Eigenvalues: -41.8691 12.2012 102.7022 3 C Isotropic = 48.2412 Anisotropy = 162.8123 XX= -22.3628 YX= 27.9960 ZX= -2.5180 XY= 6.2095 YY= 12.6590 ZY= 5.8433 XZ= 22.2464 YZ= 24.4127 ZZ= 154.4273 Eigenvalues: -29.3954 17.3362 156.7827 4 C Isotropic = 46.6169 Anisotropy = 182.9970 XX= 24.4847 YX= 21.3246 ZX= 0.2978 XY= 14.8901 YY= -53.0668 ZY= 4.0139 XZ= 8.7595 YZ= 0.7613 ZZ= 168.4328 Eigenvalues: -57.0943 28.3301 168.6149 5 C Isotropic = 45.7699 Anisotropy = 192.6651 XX= -19.9147 YX= -47.5549 ZX= 3.1088 XY= -48.1531 YY= -16.8903 ZY= 1.3729 XZ= 5.1510 YZ= 3.4248 ZZ= 174.1148 Eigenvalues: -66.3698 29.4662 174.2133 6 C Isotropic = 47.5974 Anisotropy = 187.8930 XX= -54.8670 YX= 19.5358 ZX= 2.6448 XY= 23.7229 YY= 24.8206 ZY= 0.4483 XZ= 1.6176 YZ= -1.5132 ZZ= 172.8388 Eigenvalues: -60.3799 30.3128 172.8594 7 H Isotropic = 24.1897 Anisotropy = 5.0521 XX= 24.2241 YX= 0.9817 ZX= -0.1558 XY= 1.0611 YY= 27.2442 ZY= 0.0613 XZ= -0.1567 YZ= -0.0871 ZZ= 21.1007 Eigenvalues: 21.0927 23.9186 27.5578 8 H Isotropic = 24.1031 Anisotropy = 5.3879 XX= 25.7301 YX= -2.1015 ZX= -0.0959 XY= -2.1073 YY= 25.4402 ZY= 0.0978 XZ= 0.2676 YZ= 0.2654 ZZ= 21.1392 Eigenvalues: 21.1230 23.4913 27.6951 9 H Isotropic = 23.9169 Anisotropy = 7.1467 XX= 28.2461 YX= 1.5374 ZX= -0.2264 XY= 1.5992 YY= 22.8602 ZY= 0.3736 XZ= -0.4792 YZ= -0.1278 ZZ= 20.6443 Eigenvalues: 20.6082 22.4610 28.6813 10 C Isotropic = 10.1312 Anisotropy = 95.8089 XX= -55.0266 YX= 2.0338 ZX= -55.4132 XY= -16.8864 YY= 66.4642 ZY= -16.1109 XZ= -72.8173 YZ= -16.9540 ZZ= 18.9561 Eigenvalues: -93.4141 49.8040 74.0038 11 O Isotropic = 115.0821 Anisotropy = 189.1447 XX= 85.6336 YX= 61.0674 ZX= 44.7541 XY= 147.6575 YY= 96.8679 ZY= 10.0164 XZ= 127.2244 YZ= -29.5866 ZZ= 162.7449 Eigenvalues: -38.4732 142.5410 241.1786 12 H Isotropic = 25.8877 Anisotropy = 10.8879 XX= 32.1857 YX= -2.5490 ZX= 0.9621 XY= 1.1955 YY= 23.0875 ZY= -0.4274 XZ= 5.0668 YZ= -2.3761 ZZ= 22.3900 Eigenvalues: 20.8930 23.6238 33.1464 13 O Isotropic = -100.4657 Anisotropy = 528.0259 XX= -180.6511 YX= 88.3659 ZX= -108.5273 XY= 95.6654 YY= -58.0642 ZY= -259.3150 XZ= -90.5073 YZ= -279.6538 ZZ= -62.6817 Eigenvalues: -330.1670 -222.7816 251.5516 14 N Isotropic = -149.2859 Anisotropy = 286.3175 XX= -174.0792 YX= -88.6497 ZX= 98.3586 XY= -87.4130 YY= -216.7148 ZY= -50.1649 XZ= 113.4471 YZ= -67.0938 ZZ= -57.0636 Eigenvalues: -288.4239 -201.0262 41.5925 15 O Isotropic = -356.8331 Anisotropy = 739.1886 XX= -417.5366 YX= 60.9660 ZX= 357.6810 XY= -132.6906 YY= -434.5662 ZY= -152.2351 XZ= 367.3244 YZ= -316.3325 ZZ= -218.3965 Eigenvalues: -744.2824 -462.1762 135.9593 16 O Isotropic = -333.4035 Anisotropy = 721.7235 XX= -334.1556 YX= -120.8243 ZX= 244.8688 XY= 60.2057 YY= -518.2047 ZY= -289.9506 XZ= 348.6807 YZ= -220.1620 ZZ= -147.8503 Eigenvalues: -695.2643 -452.6917 147.7455 17 H Isotropic = 23.7286 Anisotropy = 5.6440 XX= 27.0769 YX= 1.2460 ZX= -0.3601 XY= 1.3004 YY= 23.4852 ZY= 0.5672 XZ= 0.5425 YZ= 0.4779 ZZ= 20.6238 Eigenvalues: 20.5284 23.1661 27.4913 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) (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) (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 -- -19.19260 -19.17575 -19.17503 -19.13704 -14.56889 Alpha occ. eigenvalues -- -10.33421 -10.26384 -10.23665 -10.22143 -10.21868 Alpha occ. eigenvalues -- -10.21776 -10.21698 -1.25135 -1.13536 -1.07885 Alpha occ. eigenvalues -- -1.04719 -0.91899 -0.83127 -0.81032 -0.73211 Alpha occ. eigenvalues -- -0.69251 -0.63945 -0.62239 -0.58339 -0.55873 Alpha occ. eigenvalues -- -0.54287 -0.53621 -0.51186 -0.50620 -0.50063 Alpha occ. eigenvalues -- -0.47663 -0.46441 -0.43659 -0.41650 -0.41028 Alpha occ. eigenvalues -- -0.39954 -0.35153 -0.33246 -0.33104 -0.32683 Alpha occ. eigenvalues -- -0.31680 -0.29669 -0.29345 Alpha virt. eigenvalues -- -0.10942 -0.06842 -0.04086 -0.01166 -0.00037 Alpha virt. eigenvalues -- 0.00179 0.01467 0.02809 0.03648 0.04032 Alpha virt. eigenvalues -- 0.04822 0.06533 0.06824 0.07388 0.08165 Alpha virt. eigenvalues -- 0.09672 0.09761 0.10638 0.10954 0.12291 Alpha virt. eigenvalues -- 0.12377 0.12637 0.13244 0.13797 0.15034 Alpha virt. eigenvalues -- 0.15343 0.16412 0.17205 0.17505 0.18110 Alpha virt. eigenvalues -- 0.18175 0.18732 0.18765 0.19785 0.20091 Alpha virt. eigenvalues -- 0.20643 0.20906 0.21342 0.21778 0.22757 Alpha virt. eigenvalues -- 0.23708 0.24437 0.24812 0.25473 0.26073 Alpha virt. eigenvalues -- 0.26637 0.27344 0.27852 0.28248 0.29135 Alpha virt. eigenvalues -- 0.29482 0.30230 0.30846 0.31809 0.32670 Alpha virt. eigenvalues -- 0.32920 0.33638 0.34667 0.35247 0.36268 Alpha virt. eigenvalues -- 0.36752 0.37436 0.39393 0.40656 0.42778 Alpha virt. eigenvalues -- 0.43231 0.44598 0.46379 0.47643 0.48497 Alpha virt. eigenvalues -- 0.49058 0.49676 0.50803 0.51062 0.53100 Alpha virt. eigenvalues -- 0.53249 0.54795 0.56094 0.56737 0.56890 Alpha virt. eigenvalues -- 0.58148 0.59507 0.61027 0.61913 0.62541 Alpha virt. eigenvalues -- 0.63845 0.64765 0.66062 0.67315 0.68050 Alpha virt. eigenvalues -- 0.68522 0.69505 0.72063 0.73060 0.74349 Alpha virt. eigenvalues -- 0.75316 0.76467 0.77338 0.77495 0.78089 Alpha virt. eigenvalues -- 0.79285 0.80548 0.81337 0.82674 0.84724 Alpha virt. eigenvalues -- 0.85329 0.89452 0.89924 0.91537 0.95139 Alpha virt. eigenvalues -- 0.96576 0.98225 0.98480 1.00968 1.03005 Alpha virt. eigenvalues -- 1.03370 1.05000 1.06914 1.08284 1.09927 Alpha virt. eigenvalues -- 1.10459 1.12127 1.13043 1.13768 1.14387 Alpha virt. eigenvalues -- 1.15386 1.16196 1.18524 1.19627 1.20558 Alpha virt. eigenvalues -- 1.20868 1.22263 1.23065 1.24413 1.25685 Alpha virt. eigenvalues -- 1.27257 1.29519 1.30301 1.30422 1.32857 Alpha virt. eigenvalues -- 1.34242 1.34890 1.36075 1.37863 1.41989 Alpha virt. eigenvalues -- 1.44325 1.46637 1.47129 1.49554 1.51838 Alpha virt. eigenvalues -- 1.52389 1.53557 1.55924 1.57283 1.59316 Alpha virt. eigenvalues -- 1.60416 1.61663 1.62651 1.64349 1.65715 Alpha virt. eigenvalues -- 1.68112 1.69863 1.72700 1.74263 1.77138 Alpha virt. eigenvalues -- 1.79162 1.80316 1.81963 1.85578 1.88976 Alpha virt. eigenvalues -- 1.92479 1.93367 1.95256 1.96623 2.00577 Alpha virt. eigenvalues -- 2.06477 2.08435 2.09917 2.13910 2.16528 Alpha virt. eigenvalues -- 2.21504 2.26757 2.28825 2.32941 2.34720 Alpha virt. eigenvalues -- 2.36062 2.41603 2.49776 2.53238 2.56602 Alpha virt. eigenvalues -- 2.58130 2.59779 2.61417 2.62014 2.64143 Alpha virt. eigenvalues -- 2.65708 2.67944 2.69873 2.72948 2.73421 Alpha virt. eigenvalues -- 2.76293 2.81086 2.82065 2.86339 2.89484 Alpha virt. eigenvalues -- 2.92032 2.97190 2.98197 3.03925 3.07910 Alpha virt. eigenvalues -- 3.08524 3.10820 3.11427 3.15739 3.18150 Alpha virt. eigenvalues -- 3.20141 3.21270 3.25951 3.26642 3.30607 Alpha virt. eigenvalues -- 3.32461 3.35449 3.39238 3.40620 3.42509 Alpha virt. eigenvalues -- 3.43267 3.43676 3.45683 3.48903 3.50166 Alpha virt. eigenvalues -- 3.53408 3.56111 3.56854 3.58991 3.59737 Alpha virt. eigenvalues -- 3.60776 3.63222 3.65911 3.68779 3.71119 Alpha virt. eigenvalues -- 3.73994 3.75687 3.77344 3.80234 3.83508 Alpha virt. eigenvalues -- 3.86385 3.87563 3.90136 3.91787 3.94143 Alpha virt. eigenvalues -- 3.98416 4.02502 4.11908 4.14314 4.30812 Alpha virt. eigenvalues -- 4.39427 4.51942 4.58024 4.63851 4.75527 Alpha virt. eigenvalues -- 4.79930 4.83846 4.88095 4.96842 4.99087 Alpha virt. eigenvalues -- 5.03685 5.06167 5.07220 5.07628 5.15268 Alpha virt. eigenvalues -- 5.23039 5.28500 5.38990 5.40593 5.50299 Alpha virt. eigenvalues -- 5.76987 5.95235 6.11177 6.30911 6.74100 Alpha virt. eigenvalues -- 6.74854 6.78877 6.79455 6.80649 6.84033 Alpha virt. eigenvalues -- 6.85262 6.93568 6.95773 6.97572 6.99545 Alpha virt. eigenvalues -- 7.03573 7.08842 7.12948 7.15073 7.20641 Alpha virt. eigenvalues -- 7.25744 7.26104 7.28493 7.34939 23.61426 Alpha virt. eigenvalues -- 23.94282 23.97869 24.05000 24.08167 24.10320 Alpha virt. eigenvalues -- 24.22639 35.56474 49.92047 49.93444 50.00102 Alpha virt. eigenvalues -- 50.03047 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 18.295733 -3.356053 -5.408380 -4.578523 1.934268 -1.508002 2 C -3.356053 19.145665 -6.584769 -0.816558 -0.599256 0.088439 3 C -5.408380 -6.584769 17.251293 0.248700 -0.379407 -0.851800 4 C -4.578523 -0.816558 0.248700 12.120952 -1.768077 1.478790 5 C 1.934268 -0.599256 -0.379407 -1.768077 6.672099 -0.144773 6 C -1.508002 0.088439 -0.851800 1.478790 -0.144773 6.769394 7 H -0.025736 0.007319 0.008965 -0.001514 -0.055632 0.407313 8 H 0.012132 -0.017571 0.021912 -0.038690 0.420121 -0.059075 9 H -0.001430 -0.000927 -0.065085 0.414177 -0.050395 0.025852 10 C 0.362369 -0.801138 0.236996 -0.496340 -0.091839 -0.035575 11 O 0.098692 0.177867 -0.194912 -0.063044 0.007546 -0.001917 12 H -0.001333 0.017179 -0.051852 0.004261 -0.001070 0.000429 13 O -0.011192 -0.043827 0.075589 -0.083795 0.036672 -0.002860 14 N -0.355478 -0.111336 0.236919 0.254288 -0.030733 0.016325 15 O 0.333124 -0.128747 -0.169063 -0.083139 0.011428 -0.023525 16 O -0.289058 -0.047676 0.247126 -0.020904 -0.004535 0.086080 17 H 0.476608 -0.151135 0.042953 -0.007910 0.024136 -0.040784 7 8 9 10 11 12 1 C -0.025736 0.012132 -0.001430 0.362369 0.098692 -0.001333 2 C 0.007319 -0.017571 -0.000927 -0.801138 0.177867 0.017179 3 C 0.008965 0.021912 -0.065085 0.236996 -0.194912 -0.051852 4 C -0.001514 -0.038690 0.414177 -0.496340 -0.063044 0.004261 5 C -0.055632 0.420121 -0.050395 -0.091839 0.007546 -0.001070 6 C 0.407313 -0.059075 0.025852 -0.035575 -0.001917 0.000429 7 H 0.566780 -0.005282 -0.000320 0.000752 -0.000004 0.000000 8 H -0.005282 0.566820 -0.005293 0.001967 0.000034 -0.000002 9 H -0.000320 -0.005293 0.538606 0.017094 0.000975 -0.000141 10 C 0.000752 0.001967 0.017094 5.673749 0.268297 0.024579 11 O -0.000004 0.000034 0.000975 0.268297 8.011368 0.235458 12 H 0.000000 -0.000002 -0.000141 0.024579 0.235458 0.444267 13 O 0.000003 0.000016 0.004297 0.381969 -0.093816 0.025094 14 N -0.000611 0.000373 -0.000002 -0.176132 -0.059016 0.001652 15 O 0.000097 -0.000021 0.000102 0.111426 0.019033 -0.004634 16 O 0.000076 -0.000004 0.000078 0.049434 -0.006869 0.000702 17 H -0.005052 -0.000282 0.000068 0.002551 -0.000061 -0.000001 13 14 15 16 17 1 C -0.011192 -0.355478 0.333124 -0.289058 0.476608 2 C -0.043827 -0.111336 -0.128747 -0.047676 -0.151135 3 C 0.075589 0.236919 -0.169063 0.247126 0.042953 4 C -0.083795 0.254288 -0.083139 -0.020904 -0.007910 5 C 0.036672 -0.030733 0.011428 -0.004535 0.024136 6 C -0.002860 0.016325 -0.023525 0.086080 -0.040784 7 H 0.000003 -0.000611 0.000097 0.000076 -0.005052 8 H 0.000016 0.000373 -0.000021 -0.000004 -0.000282 9 H 0.004297 -0.000002 0.000102 0.000078 0.000068 10 C 0.381969 -0.176132 0.111426 0.049434 0.002551 11 O -0.093816 -0.059016 0.019033 -0.006869 -0.000061 12 H 0.025094 0.001652 -0.004634 0.000702 -0.000001 13 O 8.150883 0.005302 -0.005082 0.000199 0.000029 14 N 0.005302 6.584687 0.295510 0.259961 -0.003071 15 O -0.005082 0.295510 7.865956 -0.054952 -0.001115 16 O 0.000199 0.259961 -0.054952 7.915206 0.009444 17 H 0.000029 -0.003071 -0.001115 0.009444 0.520525 Mulliken charges: 1 1 C 0.022259 2 C -0.777475 3 C 1.334816 4 C -0.562673 5 C 0.019447 6 C -0.204310 7 H 0.102846 8 H 0.102844 9 H 0.122346 10 C 0.469842 11 O -0.399629 12 H 0.305413 13 O -0.439480 14 N 0.081359 15 O -0.166394 16 O -0.144305 17 H 0.133097 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.155356 2 C -0.777475 3 C 1.334816 4 C -0.440328 5 C 0.122291 6 C -0.101465 10 C 0.469842 11 O -0.094216 13 O -0.439480 14 N 0.081359 15 O -0.166394 16 O -0.144305 Electronic spatial extent (au): = 1788.8755 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6079 Y= -1.8643 Z= 1.3133 Tot= 4.2682 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.1155 YY= -74.5278 ZZ= -71.5750 XY= -0.8173 XZ= 5.1105 YZ= -4.2010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.2906 YY= -7.1217 ZZ= -4.1689 XY= -0.8173 XZ= 5.1105 YZ= -4.2010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 14.5730 YYY= -10.3608 ZZZ= -0.0573 XYY= -19.7578 XXY= -4.5359 XXZ= 15.0849 XZZ= 10.7595 YZZ= 4.4327 YYZ= 4.3334 XYZ= -5.1316 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -952.3075 YYYY= -1025.4980 ZZZZ= -154.6640 XXXY= -23.0050 XXXZ= 44.8427 YYYX= 13.7120 YYYZ= -27.1878 ZZZX= 4.2991 ZZZY= -1.1604 XXYY= -350.7339 XXZZ= -229.3928 YYZZ= -193.7189 XXYZ= -15.0191 YYXZ= 19.0313 ZZXY= -5.6373 N-N= 6.851659672694D+02 E-N=-2.834874474125D+03 KE= 6.232995461222D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\SP\RB3LYP\6-311+G(2d,p)\C7H5N1O4\ESSELMAN\23-May- 2025\0\\#N B3LYP/6-311+G(2d,p) NMR\\C7H5O4N o-nitrobenzoic acid 1\\0,1 \C\C,1,1.386302541\C,2,1.396078251,1,121.8909519\C,3,1.39321211,2,117. 903464,1,1.5873194,0\C,4,1.389891197,3,120.853464,2,-0.95672737,0\C,1, 1.388910279,2,119.2541414,3,-1.12891792,0\H,6,1.082636752,1,119.665518 9,2,-179.3074436,0\H,5,1.082833221,6,120.1710446,1,-179.5979685,0\H,4, 1.082263311,5,120.688054,6,179.3482727,0\C,3,1.498420583,4,117.0840391 ,5,176.6742451,0\O,10,1.347333636,3,112.3678287,4,-129.6361081,0\H,11, 0.970550443,10,107.3494642,3,-178.4110959,0\O,10,1.202836278,3,123.688 6734,4,45.79595992,0\N,2,1.475418491,1,117.0507814,6,174.7368239,0\O,1 4,1.223102833,2,117.1866583,1,-141.7525698,0\O,14,1.223627624,2,117.36 54496,1,36.16508162,0\H,1,1.081054181,2,119.147839,3,179.9813815,0\\Ve rsion=ES64L-G16RevC.01\State=1-A\HF=-625.5135061\RMSD=4.271e-09\Dipole =1.1123176,-0.4608547,-1.1705342\Quadrupole=-4.4532759,-3.0321506,7.48 54264,-1.9321343,-3.0258225,-4.8163002\PG=C01 [X(C7H5N1O4)]\\@ The archive entry for this job was punched. LIVE PURE, SPEAK TRUE, RIGHT WRONG, FOLLOW THE KING... ELSE, WHEREFORE BORN...... IDYLLS OF THE KING, TENNYSON Job cpu time: 0 days 0 hours 20 minutes 30.3 seconds. Elapsed time: 0 days 0 hours 1 minutes 20.5 seconds. File lengths (MBytes): RWF= 75 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Fri May 23 21:34:30 2025.