Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556320/Gau-3866.inp" -scrdir="/scratch/webmo-13362/556320/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 3867. 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 24-Dec-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb --------------------------------------- #N B3LYP/6-31G(d) NMR Geom=Connectivity --------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=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; ----------------------------------------- C9H9O4N ethyl meta nitrobenzoate isomer 2 ----------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 O 1 B5 2 A4 3 D3 0 C 6 B6 1 A5 2 D4 0 C 7 B7 6 A6 1 D5 0 C 8 B8 7 A7 6 D6 0 C 9 B9 8 A8 7 D7 0 C 10 B10 9 A9 8 D8 0 C 11 B11 10 A10 9 D9 0 C 8 B12 9 A11 10 D10 0 H 13 B13 8 A12 9 D11 0 H 12 B14 13 A13 8 D12 0 H 11 B15 10 A14 9 D13 0 N 10 B16 11 A15 12 D14 0 O 17 B17 10 A16 11 D15 0 O 17 B18 10 A17 11 D16 0 H 9 B19 10 A18 11 D17 0 O 7 B20 8 A19 9 D18 0 H 1 B21 2 A20 3 D19 0 H 1 B22 2 A21 3 D20 0 Variables: B1 1.5164 B2 1.09534 B3 1.09458 B4 1.09458 B5 1.44896 B6 1.34618 B7 1.49557 B8 1.39809 B9 1.39064 B10 1.39472 B11 1.39363 B12 1.40157 B13 1.08487 B14 1.08559 B15 1.08302 B16 1.47428 B17 1.22987 B18 1.23043 B19 1.08162 B20 1.21524 B21 1.09448 B22 1.09448 A1 109.68101 A2 110.99718 A3 110.99718 A4 107.47108 A5 116.03035 A6 112.29715 A7 122.12045 A8 118.48825 A9 122.40251 A10 118.54698 A11 119.94051 A12 118.39803 A13 120.08724 A14 119.47175 A15 118.8339 A16 117.68403 A17 117.55993 A18 120.13581 A19 123.77707 A20 112.26929 A21 112.26929 D1 119.67306 D2 -119.67306 D3 180. D4 180. D5 180. D6 0. D7 180. D8 0. D9 0. D10 0. D11 180. D12 180. D13 180. D14 180. D15 180. D16 0. D17 180. D18 180. D19 60.73829 D20 -60.73829 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 1.516397 3 1 0 1.031349 0.000000 1.885288 4 1 0 -0.505891 0.887892 1.908610 5 1 0 -0.505891 -0.887892 1.908610 6 8 0 -1.382113 0.000000 -0.435012 7 6 0 -1.582469 0.000000 -1.766201 8 6 0 -3.035250 0.000000 -2.121368 9 6 0 -4.038543 0.000000 -1.147693 10 6 0 -5.365769 0.000000 -1.562859 11 6 0 -5.727512 0.000000 -2.909850 12 6 0 -4.717938 0.000000 -3.870563 13 6 0 -3.379092 0.000000 -3.480102 14 1 0 -2.580510 0.000000 -4.214415 15 1 0 -4.977412 0.000000 -4.924688 16 1 0 -6.776322 0.000000 -3.179905 17 7 0 -6.428664 0.000000 -0.541214 18 8 0 -6.085904 0.000000 0.639931 19 8 0 -7.595004 0.000000 -0.933136 20 1 0 -3.799543 0.000000 -0.092811 21 8 0 -0.686288 0.000000 -2.586970 22 1 0 0.495079 -0.883603 -0.414764 23 1 0 0.495079 0.883603 -0.414764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516397 0.000000 3 H 2.148951 1.095336 0.000000 4 H 2.164964 1.094582 1.775388 0.000000 5 H 2.164964 1.094582 1.775388 1.775784 0.000000 6 O 1.448955 2.391283 3.347923 2.654935 2.654935 7 C 2.371429 3.644127 4.490592 3.930854 3.930854 8 C 3.703099 4.737730 5.708811 4.840117 4.840117 9 C 4.198456 4.838100 5.907857 4.754889 4.754889 10 C 5.588739 6.186542 7.267244 6.038035 6.038035 11 C 6.424299 7.238512 8.287071 7.160393 7.160393 12 C 6.102475 7.160885 8.135362 7.206145 7.206145 13 C 4.850709 6.031855 6.945459 6.171050 6.171050 14 H 4.941693 6.285002 7.088858 6.525629 6.525629 15 H 7.001942 8.140161 9.081905 8.214428 8.214428 16 H 7.485342 8.244622 9.306767 8.124016 8.124016 17 N 6.451405 6.749925 7.844724 6.470643 6.470643 18 O 6.119456 6.148693 7.225386 5.790893 5.790893 19 O 7.652113 7.980244 9.075102 7.688914 7.688914 20 H 3.800677 4.126267 5.220191 3.955020 3.955020 21 O 2.676454 4.160363 4.790759 4.585972 4.585972 22 H 1.094480 2.180652 2.521623 3.088398 2.529828 23 H 1.094480 2.180652 2.521623 2.529828 3.088398 6 7 8 9 10 6 O 0.000000 7 C 1.346183 0.000000 8 C 2.361495 1.495565 0.000000 9 C 2.750370 2.532756 1.398085 0.000000 10 C 4.140236 3.788761 2.396509 1.390644 0.000000 11 C 5.000731 4.299920 2.805348 2.440863 1.394719 12 C 4.788605 3.776176 2.427163 2.806349 2.396911 13 C 3.641497 2.483005 1.401565 2.423842 2.760926 14 H 3.964851 2.643830 2.141876 3.395681 3.845571 15 H 5.751815 4.636991 3.410366 3.891937 3.384187 16 H 6.052432 5.382812 3.887946 3.409592 2.145810 17 N 5.047668 4.998620 3.743280 2.465865 1.474280 18 O 4.825055 5.105919 4.114763 2.717956 2.317516 19 O 6.232828 6.069973 4.712033 3.562927 2.316471 20 H 2.441530 2.777707 2.167762 1.081618 2.148047 21 O 2.261659 1.215238 2.394662 3.648169 4.790235 22 H 2.074853 2.631224 4.019511 4.676716 6.037252 23 H 2.074853 2.631224 4.019511 4.676716 6.037252 11 12 13 14 15 11 C 0.000000 12 C 1.393631 0.000000 13 C 2.416664 1.394622 0.000000 14 H 3.406686 2.164910 1.084872 0.000000 15 H 2.149936 1.085591 2.154404 2.499926 0.000000 16 H 1.083020 2.171163 3.410468 4.321464 2.506061 17 N 2.470232 3.743146 4.235204 5.319839 4.617464 18 O 3.567827 4.713373 4.929657 5.987693 5.673954 19 O 2.719361 4.111688 4.925541 5.992657 4.773288 20 H 3.413616 3.887783 3.413287 4.298100 4.973371 21 O 5.051554 4.231054 2.837055 2.497330 4.886581 22 H 6.762162 6.316553 5.018590 4.967630 7.146211 23 H 6.762162 6.316553 5.018590 4.967630 7.146211 16 17 18 19 20 16 H 0.000000 17 N 2.661495 0.000000 18 O 3.881730 1.229874 0.000000 19 O 2.391278 1.230428 2.179891 0.000000 20 H 4.288515 2.667085 2.400908 3.887373 0.000000 21 O 6.118831 6.095900 6.290370 7.103910 3.989135 22 H 7.829433 6.981042 6.723279 8.154686 4.396383 23 H 7.829433 6.981042 6.723279 8.154686 4.396383 21 22 23 21 O 0.000000 22 H 2.625806 0.000000 23 H 2.625806 1.767206 0.000000 Stoichiometry C9H9NO4 Framework group CS[SG(C9H5NO4),X(H4)] Deg. of freedom 41 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 -2.010706 -3.115394 0.000000 2 6 0 -3.489711 -2.780723 0.000000 3 1 0 -4.077126 -3.705225 0.000000 4 1 0 -3.760601 -2.200744 0.887892 5 1 0 -3.760601 -2.200744 -0.887892 6 8 0 -1.281386 -1.863370 0.000000 7 6 0 0.061197 -1.961751 0.000000 8 6 0 0.728237 -0.623180 0.000000 9 6 0 -0.000000 0.570266 0.000000 10 6 0 0.697850 1.773136 0.000000 11 6 0 2.091463 1.828675 0.000000 12 6 0 2.805671 0.631966 0.000000 13 6 0 2.129353 -0.587692 0.000000 14 1 0 2.669310 -1.528645 0.000000 15 1 0 3.891070 0.652394 0.000000 16 1 0 2.586334 2.792022 0.000000 17 7 0 -0.064020 3.035300 0.000000 18 8 0 -1.291687 2.961674 0.000000 19 8 0 0.575651 4.086382 0.000000 20 1 0 -1.081618 0.569974 0.000000 21 8 0 0.663938 -3.016979 0.000000 22 1 0 -1.715434 -3.689804 -0.883603 23 1 0 -1.715434 -3.689804 0.883603 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1322104 0.3997084 0.2965128 Standard basis: 6-31G(d) (6D, 7F) There are 168 symmetry adapted cartesian basis functions of A' symmetry. There are 60 symmetry adapted cartesian basis functions of A" symmetry. There are 168 symmetry adapted basis functions of A' symmetry. There are 60 symmetry adapted basis functions of A" symmetry. 228 basis functions, 428 primitive gaussians, 228 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 850.9916457148 Hartrees. NAtoms= 23 NActive= 23 NUniq= 21 SFac= 1.20D+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= 228 RedAO= T EigKep= 4.32D-04 NBF= 168 60 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 168 60 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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') (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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=520065201. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -703.947805360 A.U. after 16 cycles NFock= 16 Conv=0.37D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 228 NBasis= 228 NAE= 51 NBE= 51 NFC= 0 NFV= 0 NROrb= 228 NOA= 51 NOB= 51 NVA= 177 NVB= 177 **** Warning!!: The largest alpha MO coefficient is 0.10597874D+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=520074394. 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= 3.01D-13 3.33D-08 XBig12= 4.10D+01 1.78D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.01D-13 3.33D-08 XBig12= 1.53D-01 2.17D-01. 3 vectors produced by pass 2 Test12= 3.01D-13 3.33D-08 XBig12= 7.51D-04 9.21D-03. 3 vectors produced by pass 3 Test12= 3.01D-13 3.33D-08 XBig12= 3.31D-06 7.47D-04. 3 vectors produced by pass 4 Test12= 3.01D-13 3.33D-08 XBig12= 1.71D-08 6.07D-05. 3 vectors produced by pass 5 Test12= 3.01D-13 3.33D-08 XBig12= 8.88D-11 2.34D-06. 3 vectors produced by pass 6 Test12= 3.01D-13 3.33D-08 XBig12= 2.09D-13 1.34D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 21 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 128.3365 Anisotropy = 56.4480 XX= 129.5015 YX= 29.0866 ZX= 0.0000 XY= 19.7135 YY= 149.6425 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 105.8656 Eigenvalues: 105.8656 113.1755 165.9686 2 C Isotropic = 175.4126 Anisotropy = 19.2920 XX= 188.2497 YX= 2.5438 ZX= -0.0000 XY= -3.6711 YY= 175.1347 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 162.8532 Eigenvalues: 162.8532 175.1106 188.2739 3 H Isotropic = 31.0443 Anisotropy = 9.2457 XX= 33.3179 YX= 4.3864 ZX= 0.0000 XY= 3.9193 YY= 32.7750 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 27.0402 Eigenvalues: 27.0402 28.8847 37.2082 4 H Isotropic = 30.6136 Anisotropy = 7.4768 XX= 31.1729 YX= -1.8166 ZX= -2.9088 XY= -1.0483 YY= 29.3388 ZY= 3.2360 XZ= -2.6732 YZ= 2.5834 ZZ= 31.3292 Eigenvalues: 27.1735 29.0693 35.5982 5 H Isotropic = 30.6136 Anisotropy = 7.4768 XX= 31.1729 YX= -1.8166 ZX= 2.9088 XY= -1.0483 YY= 29.3388 ZY= -3.2360 XZ= 2.6732 YZ= -2.5834 ZZ= 31.3292 Eigenvalues: 27.1735 29.0693 35.5982 6 O Isotropic = 139.5178 Anisotropy = 140.3165 XX= 233.0025 YX= 56.5612 ZX= -0.0000 XY= -64.3884 YY= -23.5185 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 209.0695 Eigenvalues: -23.5782 209.0695 233.0622 7 C Isotropic = 33.7590 Anisotropy = 72.9683 XX= -21.4471 YX= -67.5238 ZX= -0.0000 XY= -38.1369 YY= 40.3196 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 82.4046 Eigenvalues: -51.7588 70.6312 82.4046 8 C Isotropic = 63.7841 Anisotropy = 146.3119 XX= 34.2053 YX= -29.3789 ZX= -0.0000 XY= -24.2286 YY= -4.1784 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 161.3254 Eigenvalues: -17.9527 47.9796 161.3254 9 C Isotropic = 70.0063 Anisotropy = 171.6075 XX= -7.0898 YX= -7.5923 ZX= -0.0000 XY= 1.2226 YY= 32.6973 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 184.4112 Eigenvalues: -7.3431 32.9506 184.4112 10 C Isotropic = 48.0592 Anisotropy = 100.4851 XX= 30.1017 YX= 31.2420 ZX= -0.0000 XY= 30.9611 YY= -0.9733 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 115.0493 Eigenvalues: -20.2025 49.3308 115.0493 11 C Isotropic = 67.8149 Anisotropy = 173.4257 XX= 21.4655 YX= -13.7293 ZX= -0.0000 XY= -35.3920 YY= -1.4528 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 183.4321 Eigenvalues: -17.0960 37.1087 183.4321 12 C Isotropic = 67.3624 Anisotropy = 165.4017 XX= -24.6020 YX= 1.2236 ZX= -0.0000 XY= -2.0500 YY= 49.0590 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 177.6302 Eigenvalues: -24.6043 49.0613 177.6302 13 C Isotropic = 58.9704 Anisotropy = 185.5560 XX= 12.0736 YX= 32.5561 ZX= -0.0000 XY= 38.0372 YY= -17.8368 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 182.6744 Eigenvalues: -41.2158 35.4526 182.6744 14 H Isotropic = 23.8040 Anisotropy = 7.7362 XX= 27.2369 YX= 2.5587 ZX= -0.0000 XY= 2.9876 YY= 24.5021 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 19.6731 Eigenvalues: 19.6731 22.7776 28.9615 15 H Isotropic = 24.7611 Anisotropy = 4.8307 XX= 25.3807 YX= 0.1546 ZX= -0.0000 XY= 0.0636 YY= 27.9770 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 20.9256 Eigenvalues: 20.9256 25.3761 27.9816 16 H Isotropic = 23.8856 Anisotropy = 4.9996 XX= 26.1567 YX= -1.0294 ZX= -0.0000 XY= -1.6744 YY= 25.4977 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 20.0025 Eigenvalues: 20.0025 24.4357 27.2187 17 N Isotropic = -109.8014 Anisotropy = 262.7894 XX= -175.6492 YX= 41.8887 ZX= 0.0000 XY= 42.7382 YY= -219.1466 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 65.3915 Eigenvalues: -244.9735 -149.8223 65.3915 18 O Isotropic = -268.1258 Anisotropy = 710.4951 XX= -591.1940 YX= -166.3121 ZX= 0.0000 XY= 61.2653 YY= -418.7209 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 205.5376 Eigenvalues: -605.9300 -403.9849 205.5376 19 O Isotropic = -268.1717 Anisotropy = 708.4280 XX= -502.1581 YX= 13.9539 ZX= 0.0000 XY= -211.1932 YY= -506.4707 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 204.1137 Eigenvalues: -602.9576 -405.6711 204.1137 20 H Isotropic = 23.3604 Anisotropy = 8.4134 XX= 23.3315 YX= 0.6122 ZX= -0.0000 XY= 0.3722 YY= 28.9263 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 17.8232 Eigenvalues: 17.8232 23.2886 28.9693 21 O Isotropic = -51.3922 Anisotropy = 579.2057 XX= -240.5325 YX= 40.1101 ZX= 0.0000 XY= 71.7339 YY= -248.3891 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 334.7449 Eigenvalues: -300.5206 -188.4009 334.7449 22 H Isotropic = 27.8800 Anisotropy = 5.9275 XX= 28.7209 YX= 1.4712 ZX= -0.3047 XY= 0.3052 YY= 29.0981 ZY= 4.1017 XZ= -0.4017 YZ= 3.7959 ZZ= 25.8209 Eigenvalues: 23.0739 28.7344 31.8316 23 H Isotropic = 27.8800 Anisotropy = 5.9275 XX= 28.7209 YX= 1.4712 ZX= 0.3047 XY= 0.3052 YY= 29.0981 ZY= -4.1017 XZ= 0.4017 YZ= -3.7959 ZZ= 25.8209 Eigenvalues: 23.0739 28.7344 31.8316 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") (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.20412 -19.18626 -19.18620 -19.14779 -14.57748 Alpha occ. eigenvalues -- -10.33041 -10.26207 -10.25450 -10.23190 -10.23149 Alpha occ. eigenvalues -- -10.23028 -10.22676 -10.22459 -10.19420 -1.22951 Alpha occ. eigenvalues -- -1.11393 -1.05677 -1.02564 -0.90137 -0.82033 Alpha occ. eigenvalues -- -0.79950 -0.77493 -0.71018 -0.68053 -0.64137 Alpha occ. eigenvalues -- -0.60818 -0.57729 -0.56588 -0.53683 -0.52215 Alpha occ. eigenvalues -- -0.51688 -0.50712 -0.50327 -0.48494 -0.46859 Alpha occ. eigenvalues -- -0.46199 -0.43886 -0.41796 -0.40663 -0.39616 Alpha occ. eigenvalues -- -0.39580 -0.38414 -0.37092 -0.36254 -0.31490 Alpha occ. eigenvalues -- -0.31335 -0.31294 -0.29641 -0.28904 -0.28680 Alpha occ. eigenvalues -- -0.28558 Alpha virt. eigenvalues -- -0.09477 -0.06327 -0.01159 0.04631 0.07802 Alpha virt. eigenvalues -- 0.09451 0.11824 0.13255 0.13922 0.14356 Alpha virt. eigenvalues -- 0.15056 0.15351 0.16336 0.17135 0.18690 Alpha virt. eigenvalues -- 0.19261 0.21581 0.23647 0.26271 0.27005 Alpha virt. eigenvalues -- 0.27190 0.27779 0.30489 0.33570 0.36800 Alpha virt. eigenvalues -- 0.42554 0.45608 0.47399 0.48200 0.50594 Alpha virt. eigenvalues -- 0.52003 0.52021 0.53274 0.53327 0.55025 Alpha virt. eigenvalues -- 0.55684 0.55875 0.56771 0.58438 0.59243 Alpha virt. eigenvalues -- 0.60073 0.60255 0.63038 0.65034 0.65186 Alpha virt. eigenvalues -- 0.67344 0.70164 0.70559 0.73523 0.75383 Alpha virt. eigenvalues -- 0.75632 0.76768 0.77020 0.79871 0.80388 Alpha virt. eigenvalues -- 0.81119 0.81771 0.84173 0.84606 0.87275 Alpha virt. eigenvalues -- 0.88382 0.89596 0.90201 0.92110 0.93074 Alpha virt. eigenvalues -- 0.94288 0.94404 0.97030 0.98118 0.98354 Alpha virt. eigenvalues -- 0.99652 1.00012 1.02697 1.05282 1.07677 Alpha virt. eigenvalues -- 1.09680 1.10426 1.13471 1.18169 1.21301 Alpha virt. eigenvalues -- 1.21722 1.23536 1.26698 1.26858 1.28977 Alpha virt. eigenvalues -- 1.32749 1.34382 1.35256 1.36297 1.38421 Alpha virt. eigenvalues -- 1.42817 1.43179 1.45046 1.45146 1.46267 Alpha virt. eigenvalues -- 1.48216 1.48528 1.53770 1.61425 1.65884 Alpha virt. eigenvalues -- 1.67678 1.69172 1.70275 1.74203 1.74228 Alpha virt. eigenvalues -- 1.75476 1.78346 1.78838 1.80205 1.82642 Alpha virt. eigenvalues -- 1.85629 1.86270 1.86981 1.88980 1.90982 Alpha virt. eigenvalues -- 1.91758 1.93373 1.94272 1.96619 1.98523 Alpha virt. eigenvalues -- 2.01933 2.03258 2.06492 2.08912 2.10863 Alpha virt. eigenvalues -- 2.12160 2.12632 2.13598 2.14217 2.16208 Alpha virt. eigenvalues -- 2.18001 2.22506 2.24272 2.26054 2.29871 Alpha virt. eigenvalues -- 2.31031 2.32354 2.35393 2.39125 2.46799 Alpha virt. eigenvalues -- 2.47199 2.51368 2.53547 2.56766 2.58613 Alpha virt. eigenvalues -- 2.61787 2.62627 2.63442 2.67152 2.71480 Alpha virt. eigenvalues -- 2.72073 2.77566 2.79872 2.83990 2.86275 Alpha virt. eigenvalues -- 2.89745 2.90657 2.96164 3.04157 3.11122 Alpha virt. eigenvalues -- 3.15076 3.20953 3.42280 3.72485 3.90151 Alpha virt. eigenvalues -- 3.96048 3.97642 4.06241 4.08675 4.10620 Alpha virt. eigenvalues -- 4.17471 4.27263 4.33308 4.39151 4.41407 Alpha virt. eigenvalues -- 4.53244 4.71464 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.816203 0.372594 -0.029929 -0.029624 -0.029624 0.192667 2 C 0.372594 5.090713 0.366748 0.374499 0.374499 -0.043422 3 H -0.029929 0.366748 0.556676 -0.026596 -0.026596 0.002810 4 H -0.029624 0.374499 -0.026596 0.545399 -0.030026 0.000786 5 H -0.029624 0.374499 -0.026596 -0.030026 0.545399 0.000786 6 O 0.192667 -0.043422 0.002810 0.000786 0.000786 8.282776 7 C -0.015987 0.004112 -0.000026 0.000000 0.000000 0.264236 8 C 0.007488 -0.000055 0.000003 -0.000029 -0.000029 -0.092765 9 C -0.000456 -0.000076 0.000001 -0.000004 -0.000004 0.002837 10 C -0.000007 0.000000 0.000000 0.000000 0.000000 0.000602 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 12 C 0.000001 -0.000000 0.000000 -0.000000 -0.000000 -0.000045 13 C -0.000144 -0.000001 -0.000000 0.000000 0.000000 0.004640 14 H -0.000017 -0.000000 -0.000000 0.000000 0.000000 0.000328 15 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 16 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 17 N -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000002 18 O 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H -0.000490 0.000073 -0.000001 0.000083 0.000083 0.012149 21 O 0.001400 0.000895 0.000016 -0.000010 -0.000010 -0.084677 22 H 0.375575 -0.038434 -0.000216 0.004865 -0.005532 -0.034368 23 H 0.375575 -0.038434 -0.000216 -0.005532 0.004865 -0.034368 7 8 9 10 11 12 1 C -0.015987 0.007488 -0.000456 -0.000007 0.000000 0.000001 2 C 0.004112 -0.000055 -0.000076 0.000000 0.000000 -0.000000 3 H -0.000026 0.000003 0.000001 0.000000 0.000000 0.000000 4 H 0.000000 -0.000029 -0.000004 0.000000 0.000000 -0.000000 5 H 0.000000 -0.000029 -0.000004 0.000000 0.000000 -0.000000 6 O 0.264236 -0.092765 0.002837 0.000602 0.000001 -0.000045 7 C 4.347361 0.333571 -0.031963 0.003627 0.000688 0.006131 8 C 0.333571 4.998968 0.421027 -0.012036 -0.034115 -0.017899 9 C -0.031963 0.421027 5.229446 0.442773 -0.097281 -0.042048 10 C 0.003627 -0.012036 0.442773 4.938870 0.498843 -0.012184 11 C 0.000688 -0.034115 -0.097281 0.498843 5.036608 0.484427 12 C 0.006131 -0.017899 -0.042048 -0.012184 0.484427 4.947715 13 C -0.040355 0.514218 -0.079449 -0.039727 -0.036283 0.489295 14 H -0.008664 -0.039912 0.005807 0.000231 0.004233 -0.040719 15 H -0.000138 0.003233 0.000885 0.003179 -0.038531 0.364046 16 H 0.000008 0.000111 0.005783 -0.028642 0.347981 -0.037113 17 N -0.000101 0.003006 -0.031793 0.164672 -0.042498 0.003617 18 O -0.000014 0.001531 0.001396 -0.096461 0.007228 -0.000043 19 O 0.000000 0.000004 0.007130 -0.099566 0.001647 0.001146 20 H -0.008291 -0.033918 0.343396 -0.032021 0.005319 -0.000195 21 O 0.539971 -0.082063 0.004323 -0.000066 -0.000009 0.000798 22 H -0.003796 -0.000119 0.000056 0.000001 0.000000 -0.000000 23 H -0.003796 -0.000119 0.000056 0.000001 0.000000 -0.000000 13 14 15 16 17 18 1 C -0.000144 -0.000017 -0.000000 -0.000000 -0.000000 0.000000 2 C -0.000001 -0.000000 0.000000 0.000000 -0.000000 0.000000 3 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 5 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 6 O 0.004640 0.000328 0.000000 0.000000 -0.000002 0.000000 7 C -0.040355 -0.008664 -0.000138 0.000008 -0.000101 -0.000014 8 C 0.514218 -0.039912 0.003233 0.000111 0.003006 0.001531 9 C -0.079449 0.005807 0.000885 0.005783 -0.031793 0.001396 10 C -0.039727 0.000231 0.003179 -0.028642 0.164672 -0.096461 11 C -0.036283 0.004233 -0.038531 0.347981 -0.042498 0.007228 12 C 0.489295 -0.040719 0.364046 -0.037113 0.003617 -0.000043 13 C 4.990020 0.356036 -0.037358 0.003918 0.000423 0.000001 14 H 0.356036 0.533540 -0.004190 -0.000113 0.000005 0.000000 15 H -0.037358 -0.004190 0.556506 -0.004413 -0.000073 0.000001 16 H 0.003918 -0.000113 -0.004413 0.517202 -0.011677 0.000174 17 N 0.000423 0.000005 -0.000073 -0.011677 5.947782 0.293263 18 O 0.000001 0.000000 0.000001 0.000174 0.293263 8.267893 19 O -0.000014 -0.000000 0.000002 0.017861 0.299329 -0.102724 20 H 0.004988 -0.000118 0.000015 -0.000120 -0.010540 0.017611 21 O 0.001261 0.014893 0.000002 0.000000 0.000000 -0.000000 22 H -0.000002 -0.000002 0.000000 0.000000 -0.000000 0.000000 23 H -0.000002 -0.000002 0.000000 0.000000 -0.000000 0.000000 19 20 21 22 23 1 C 0.000000 -0.000490 0.001400 0.375575 0.375575 2 C 0.000000 0.000073 0.000895 -0.038434 -0.038434 3 H 0.000000 -0.000001 0.000016 -0.000216 -0.000216 4 H 0.000000 0.000083 -0.000010 0.004865 -0.005532 5 H 0.000000 0.000083 -0.000010 -0.005532 0.004865 6 O 0.000000 0.012149 -0.084677 -0.034368 -0.034368 7 C 0.000000 -0.008291 0.539971 -0.003796 -0.003796 8 C 0.000004 -0.033918 -0.082063 -0.000119 -0.000119 9 C 0.007130 0.343396 0.004323 0.000056 0.000056 10 C -0.099566 -0.032021 -0.000066 0.000001 0.000001 11 C 0.001647 0.005319 -0.000009 0.000000 0.000000 12 C 0.001146 -0.000195 0.000798 -0.000000 -0.000000 13 C -0.000014 0.004988 0.001261 -0.000002 -0.000002 14 H -0.000000 -0.000118 0.014893 -0.000002 -0.000002 15 H 0.000002 0.000015 0.000002 0.000000 0.000000 16 H 0.017861 -0.000120 0.000000 0.000000 0.000000 17 N 0.299329 -0.010540 0.000000 -0.000000 -0.000000 18 O -0.102724 0.017611 -0.000000 0.000000 0.000000 19 O 8.267880 0.000176 -0.000000 0.000000 0.000000 20 H 0.000176 0.498313 0.000127 0.000031 0.000031 21 O -0.000000 0.000127 8.079723 0.006128 0.006128 22 H 0.000000 0.000031 0.006128 0.575027 -0.044512 23 H 0.000000 0.000031 0.006128 -0.044512 0.575027 Mulliken charges: 1 1 C -0.035226 2 C -0.463711 3 H 0.157326 4 H 0.166191 5 H 0.166191 6 O -0.474971 7 C 0.613424 8 C 0.029900 9 C -0.181842 10 C 0.267908 11 C -0.138259 12 C -0.146931 13 C -0.131464 14 H 0.178666 15 H 0.156834 16 H 0.189041 17 N 0.384587 18 O -0.389856 19 O -0.392872 20 H 0.203298 21 O -0.488828 22 H 0.165297 23 H 0.165297 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.295368 2 C 0.025997 6 O -0.474971 7 C 0.613424 8 C 0.029900 9 C 0.021456 10 C 0.267908 11 C 0.050782 12 C 0.009904 13 C 0.047201 17 N 0.384587 18 O -0.389856 19 O -0.392872 21 O -0.488828 Electronic spatial extent (au): = 3489.0537 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6701 Y= -2.6675 Z= -0.0000 Tot= 2.7504 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.4418 YY= -95.0465 ZZ= -78.5221 XY= 12.7157 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 12.2283 YY= -14.3764 ZZ= 2.1480 XY= 12.7157 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.4690 YYY= -56.1850 ZZZ= -0.0000 XYY= -23.4966 XXY= -12.4961 XXZ= 0.0000 XZZ= -8.1753 YZZ= 2.2841 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1431.9402 YYYY= -3059.0785 ZZZZ= -84.5411 XXXY= -328.2236 XXXZ= -0.0000 YYYX= -272.4063 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -664.9213 XXZZ= -284.2643 YYZZ= -452.1930 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -135.2438 N-N= 8.509916457148D+02 E-N=-3.344686336393D+03 KE= 6.976117577669D+02 Symmetry A' KE= 6.700697279322D+02 Symmetry A" KE= 2.754202983471D+01 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-31G(d)\C9H9N1O4\BESSELMAN\24-Dec-2020 \0\\#N B3LYP/6-31G(d) NMR Geom=Connectivity\\C9H9O4N ethyl meta nitrob enzoate isomer 2\\0,1\C\C,1,1.516397421\H,2,1.095335716,1,109.6810075\ H,2,1.094581763,1,110.9971811,3,119.6730593,0\H,2,1.094581763,1,110.99 71811,3,-119.6730593,0\O,1,1.448955403,2,107.471077,3,180.,0\C,6,1.346 182726,1,116.0303518,2,180.,0\C,7,1.495565451,6,112.2971458,1,180.,0\C ,8,1.398085292,7,122.120448,6,0.,0\C,9,1.390644045,8,118.4882485,7,180 .,0\C,10,1.394719246,9,122.4025147,8,0.,0\C,11,1.393631189,10,118.5469 837,9,0.,0\C,8,1.401565355,9,119.9405116,10,0.,0\H,13,1.084872339,8,11 8.3980269,9,180.,0\H,12,1.085591218,13,120.0872431,8,180.,0\H,11,1.083 020232,10,119.4717472,9,180.,0\N,10,1.474280277,11,118.8338991,12,180. ,0\O,17,1.229873776,10,117.6840275,11,180.,0\O,17,1.230427714,10,117.5 599295,11,0.,0\H,9,1.081618039,10,120.1358087,11,180.,0\O,7,1.21523777 3,8,123.7770651,9,180.,0\H,1,1.094480088,2,112.2692919,3,60.73829289,0 \H,1,1.094480088,2,112.2692919,3,-60.73829289,0\\Version=ES64L-G16RevC .01\State=1-A'\HF=-703.9478054\RMSD=3.668e-09\Dipole=0.9654161,0.,-0.4 887439\Quadrupole=-5.6549471,1.5970066,4.0579406,0.,12.7906803,0.\PG=C S [SG(C9H5N1O4),X(H4)]\\@ The archive entry for this job was punched. ORIGINALITY CONSISTS NOT IN SAYING WHAT NO ONE HAS EVER SAID BEFORE, BUT IN SAYING WHAT YOU THINK YOUR SELF. -- JAMES F. STEPHEN Job cpu time: 0 days 0 hours 6 minutes 4.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 38.4 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Thu Dec 24 10:38:47 2020.